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/wobble_2-206022d4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wobble_2-206022d4/inputs/seq.fa: 1 curr_seq: _gcaggaugcauucaguuaguguccugc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gcaggaugcauucaguuaguguccugc 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 27 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: 140 n_atoms_counter: 140 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 27.000000 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/wobble_2-206022d4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wobble_2-206022d4/inputs/seq.fa: 1 curr_seq: _gcaggaugcauucaguuaguguccugc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gcaggaugcauucaguuaguguccugc 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 27 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: 140 n_atoms_counter: 140 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 27.000000 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/wobble_2-206022d4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wobble_2-206022d4/inputs/seq.fa: 1 curr_seq: _gcaggaugcauucaguuaguguccugc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gcaggaugcauucaguuaguguccugc 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 27 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: 140 n_atoms_counter: 140 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 27.000000 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/wobble_2-206022d4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wobble_2-206022d4/inputs/seq.fa: 1 curr_seq: _gcaggaugcauucaguuaguguccugc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gcaggaugcauucaguuaguguccugc 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 27 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: 140 n_atoms_counter: 140 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 27.000000 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/wobble_2-206022d4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wobble_2-206022d4/inputs/seq.fa: 1 curr_seq: _gcaggaugcauucaguuaguguccugc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gcaggaugcauucaguuaguguccugc 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 27 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: 140 n_atoms_counter: 140 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 27.000000 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/wobble_2-206022d4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wobble_2-206022d4/inputs/seq.fa: 1 curr_seq: _gcaggaugcauucaguuaguguccugc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gcaggaugcauucaguuaguguccugc 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 27 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: 140 n_atoms_counter: 140 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 27.000000 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/wobble_2-206022d4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wobble_2-206022d4/inputs/seq.fa: 1 curr_seq: _gcaggaugcauucaguuaguguccugc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gcaggaugcauucaguuaguguccugc 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 27 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: 140 n_atoms_counter: 140 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 27.000000 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/wobble_2-206022d4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wobble_2-206022d4/inputs/seq.fa: 1 curr_seq: _gcaggaugcauucaguuaguguccugc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gcaggaugcauucaguuaguguccugc 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 27 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: 140 n_atoms_counter: 140 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 27.000000 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/wobble_2-206022d4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wobble_2-206022d4/inputs/seq.fa: 1 curr_seq: _gcaggaugcauucaguuaguguccugc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gcaggaugcauucaguuaguguccugc 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 27 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: 140 n_atoms_counter: 140 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 27.000000 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/wobble_2-206022d4/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/wobble_2-206022d4/inputs/seq.fa: 1 curr_seq: _gcaggaugcauucaguuaguguccugc_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: gcaggaugcauucaguuaguguccugc 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 27 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: 140 n_atoms_counter: 140 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 27.000000 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: -103.934161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.934161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.934161 (E_RNA) where: Base-Base interactions energy: -3.597 where: short stacking energy: -3.597 Base-Backbone interact. energy: -0.000 local terms energy: -100.336674 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -6.553 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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -103.934161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.934161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.934161 (E_RNA) where: Base-Base interactions energy: -3.597 where: short stacking energy: -3.597 Base-Backbone interact. energy: -0.000 local terms energy: -100.336674 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -6.553 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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -103.934161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.934161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.934161 (E_RNA) where: Base-Base interactions energy: -3.597 where: short stacking energy: -3.597 Base-Backbone interact. energy: -0.000 local terms energy: -100.336674 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -6.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -103.934161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.934161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.934161 (E_RNA) where: Base-Base interactions energy: -3.597 where: short stacking energy: -3.597 Base-Backbone interact. energy: -0.000 local terms energy: -100.336674 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -6.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -103.934161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.934161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.934161 (E_RNA) where: Base-Base interactions energy: -3.597 where: short stacking energy: -3.597 Base-Backbone interact. energy: -0.000 local terms energy: -100.336674 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -6.553 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: 1 Temperature: 1.150000 Total energy: -103.934161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.934161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.934161 (E_RNA) where: Base-Base interactions energy: -3.597 where: short stacking energy: -3.597 Base-Backbone interact. energy: -0.000 local terms energy: -100.336674 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -6.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -103.934161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.934161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.934161 (E_RNA) where: Base-Base interactions energy: -3.597 where: short stacking energy: -3.597 Base-Backbone interact. energy: -0.000 local terms energy: -100.336674 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -6.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -103.934161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.934161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.934161 (E_RNA) where: Base-Base interactions energy: -3.597 where: short stacking energy: -3.597 Base-Backbone interact. energy: -0.000 local terms energy: -100.336674 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -6.553 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: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -103.934161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.934161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.934161 (E_RNA) where: Base-Base interactions energy: -3.597 where: short stacking energy: -3.597 Base-Backbone interact. energy: -0.000 local terms energy: -100.336674 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -6.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -103.934161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.934161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.934161 (E_RNA) where: Base-Base interactions energy: -3.597 where: short stacking energy: -3.597 Base-Backbone interact. energy: -0.000 local terms energy: -100.336674 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -6.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -163.670606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.670606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.670606 (E_RNA) where: Base-Base interactions energy: -73.493 where: short stacking energy: -67.761 Base-Backbone interact. energy: -0.077 local terms energy: -90.100615 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -14.712 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -168.916456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.916456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.916456 (E_RNA) where: Base-Base interactions energy: -89.266 where: short stacking energy: -78.067 Base-Backbone interact. energy: -0.008 local terms energy: -79.642059 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -9.647 tors. eta vs tors. theta energy: -16.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -143.524287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.524287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.524287 (E_RNA) where: Base-Base interactions energy: -61.918 where: short stacking energy: -59.299 Base-Backbone interact. energy: -0.318 local terms energy: -81.288235 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -13.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -172.014513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.014513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.014513 (E_RNA) where: Base-Base interactions energy: -89.780 where: short stacking energy: -49.275 Base-Backbone interact. energy: -0.718 local terms energy: -81.516347 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -13.621 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -16.410 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -122.752752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.752752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.752752 (E_RNA) where: Base-Base interactions energy: -46.684 where: short stacking energy: -44.424 Base-Backbone interact. energy: 0.245 local terms energy: -76.313818 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -9.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -149.390338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.390338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.390338 (E_RNA) where: Base-Base interactions energy: -69.262 where: short stacking energy: -47.749 Base-Backbone interact. energy: -0.478 local terms energy: -79.650133 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -8.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -133.892755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.892755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.892755 (E_RNA) where: Base-Base interactions energy: -71.336 where: short stacking energy: -46.229 Base-Backbone interact. energy: -0.638 local terms energy: -61.918810 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -11.791 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -8.495 tors. eta vs tors. theta energy: -10.893 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -106.816052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.816052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.816052 (E_RNA) where: Base-Base interactions energy: -41.950 where: short stacking energy: -41.950 Base-Backbone interact. energy: -0.010 local terms energy: -64.856108 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -5.736 tors. eta vs tors. theta energy: -5.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -103.319957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.319957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.319957 (E_RNA) where: Base-Base interactions energy: -3.597 where: short stacking energy: -3.597 Base-Backbone interact. energy: -0.000 local terms energy: -99.722468 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -6.721 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: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -103.272515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.272515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.272515 (E_RNA) where: Base-Base interactions energy: -3.597 where: short stacking energy: -3.597 Base-Backbone interact. energy: -0.000 local terms energy: -99.675026 where: bonds (distance) C4'-P energy: -26.117 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -6.721 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: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -167.433762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.433762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.433762 (E_RNA) where: Base-Base interactions energy: -76.223 where: short stacking energy: -73.600 Base-Backbone interact. energy: -0.085 local terms energy: -91.125805 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -18.326 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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -159.514887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.514887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.514887 (E_RNA) where: Base-Base interactions energy: -76.469 where: short stacking energy: -72.381 Base-Backbone interact. energy: -0.090 local terms energy: -82.955504 where: bonds (distance) C4'-P energy: -11.959 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -15.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -149.886205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.886205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.886205 (E_RNA) where: Base-Base interactions energy: -65.490 where: short stacking energy: -62.716 Base-Backbone interact. energy: -0.278 local terms energy: -84.118210 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -18.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -178.959234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.959234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.959234 (E_RNA) where: Base-Base interactions energy: -103.273 where: short stacking energy: -56.355 Base-Backbone interact. energy: -0.092 local terms energy: -75.594711 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -13.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -120.817453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.817453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.817453 (E_RNA) where: Base-Base interactions energy: -58.020 where: short stacking energy: -34.778 Base-Backbone interact. energy: -0.126 local terms energy: -62.672056 where: bonds (distance) C4'-P energy: -12.858 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -7.532 tors. eta vs tors. theta energy: -4.610 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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -125.254053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.254053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.254053 (E_RNA) where: Base-Base interactions energy: -54.435 where: short stacking energy: -49.451 Base-Backbone interact. energy: -0.235 local terms energy: -70.583965 where: bonds (distance) C4'-P energy: -14.720 bonds (distance) P-C4' energy: -18.768 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -9.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -112.333871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.333871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.333871 (E_RNA) where: Base-Base interactions energy: -45.903 where: short stacking energy: -34.877 Base-Backbone interact. energy: -0.154 local terms energy: -66.276912 where: bonds (distance) C4'-P energy: -11.400 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -3.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -106.561541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.561541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.561541 (E_RNA) where: Base-Base interactions energy: -44.858 where: short stacking energy: -27.990 Base-Backbone interact. energy: -0.488 local terms energy: -61.215715 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -6.112 tors. eta vs tors. theta energy: 0.528 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: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -93.946923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.946923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.946923 (E_RNA) where: Base-Base interactions energy: -34.677 where: short stacking energy: -34.677 Base-Backbone interact. energy: -0.039 local terms energy: -59.230621 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -19.618 flat angles C4'-P-C4' energy: -12.102 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -4.035 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: 3 Temperature: 1.350000 Total energy: -98.309979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.309979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.309979 (E_RNA) where: Base-Base interactions energy: -46.744 where: short stacking energy: -29.914 Base-Backbone interact. energy: -1.309 local terms energy: -50.257151 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -10.201 flat angles P-C4'-P energy: -9.517 tors. eta vs tors. theta energy: -1.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -225.400590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.400590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.400590 (E_RNA) where: Base-Base interactions energy: -136.030 where: short stacking energy: -58.177 Base-Backbone interact. energy: -0.560 local terms energy: -88.810982 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -13.529 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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -152.257936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.257936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.257936 (E_RNA) where: Base-Base interactions energy: -69.681 where: short stacking energy: -55.520 Base-Backbone interact. energy: -0.016 local terms energy: -82.560623 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -13.094 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: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -222.085566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.085566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.085566 (E_RNA) where: Base-Base interactions energy: -136.414 where: short stacking energy: -58.998 Base-Backbone interact. energy: -0.382 local terms energy: -85.289909 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -13.981 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: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -161.525098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.525098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.525098 (E_RNA) where: Base-Base interactions energy: -102.314 where: short stacking energy: -56.292 Base-Backbone interact. energy: -0.298 local terms energy: -58.913507 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -14.595 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -12.848 tors. eta vs tors. theta energy: -0.876 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: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -165.596629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.596629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.596629 (E_RNA) where: Base-Base interactions energy: -87.711 where: short stacking energy: -51.916 Base-Backbone interact. energy: -0.162 local terms energy: -77.723730 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -9.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -117.228959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.228959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.228959 (E_RNA) where: Base-Base interactions energy: -58.186 where: short stacking energy: -38.675 Base-Backbone interact. energy: -0.073 local terms energy: -58.970393 where: bonds (distance) C4'-P energy: -12.419 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -10.399 flat angles P-C4'-P energy: -9.703 tors. eta vs tors. theta energy: -6.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -112.819854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.819854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.819854 (E_RNA) where: Base-Base interactions energy: -50.144 where: short stacking energy: -41.347 Base-Backbone interact. energy: -0.067 local terms energy: -62.608851 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -12.456 flat angles P-C4'-P energy: -13.067 tors. eta vs tors. theta energy: -2.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -100.231837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.231837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.231837 (E_RNA) where: Base-Base interactions energy: -36.687 where: short stacking energy: -35.157 Base-Backbone interact. energy: -0.350 local terms energy: -63.194657 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -14.746 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -1.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -123.371307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.371307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.371307 (E_RNA) where: Base-Base interactions energy: -64.496 where: short stacking energy: -38.663 Base-Backbone interact. energy: -0.151 local terms energy: -58.724550 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -12.235 flat angles P-C4'-P energy: -8.395 tors. eta vs tors. theta energy: 1.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -95.801087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.801087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.801087 (E_RNA) where: Base-Base interactions energy: -34.671 where: short stacking energy: -31.860 Base-Backbone interact. energy: 0.660 local terms energy: -61.789581 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -2.118 tors. eta vs tors. theta energy: -4.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -237.453319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.453319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.453319 (E_RNA) where: Base-Base interactions energy: -144.935 where: short stacking energy: -74.915 Base-Backbone interact. energy: -0.414 local terms energy: -92.103725 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -20.253 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: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -236.994418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.994418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.994418 (E_RNA) where: Base-Base interactions energy: -147.987 where: short stacking energy: -71.223 Base-Backbone interact. energy: -0.156 local terms energy: -88.851715 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -18.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -188.772794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.772794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.772794 (E_RNA) where: Base-Base interactions energy: -108.026 where: short stacking energy: -60.210 Base-Backbone interact. energy: 0.691 local terms energy: -81.437862 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -18.125 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -11.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -150.576545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.576545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.576545 (E_RNA) where: Base-Base interactions energy: -79.082 where: short stacking energy: -42.478 Base-Backbone interact. energy: -0.236 local terms energy: -71.258751 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -12.899 flat angles P-C4'-P energy: -10.229 tors. eta vs tors. theta energy: -11.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -166.321597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.321597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.321597 (E_RNA) where: Base-Base interactions energy: -97.495 where: short stacking energy: -61.727 Base-Backbone interact. energy: -0.012 local terms energy: -68.814593 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -13.168 flat angles P-C4'-P energy: -6.972 tors. eta vs tors. theta energy: -15.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -128.826301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.826301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.826301 (E_RNA) where: Base-Base interactions energy: -47.687 where: short stacking energy: -45.894 Base-Backbone interact. energy: -0.378 local terms energy: -80.761450 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -20.992 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -11.790 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: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -141.657090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.657090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.657090 (E_RNA) where: Base-Base interactions energy: -78.571 where: short stacking energy: -44.582 Base-Backbone interact. energy: -0.430 local terms energy: -62.655713 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -11.475 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -7.984 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: 5 Temperature: 1.250000 Total energy: -106.618348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.618348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.618348 (E_RNA) where: Base-Base interactions energy: -46.885 where: short stacking energy: -31.496 Base-Backbone interact. energy: 0.307 local terms energy: -60.040496 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -13.298 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: 1.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -164.718864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.718864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.718864 (E_RNA) where: Base-Base interactions energy: -101.964 where: short stacking energy: -45.692 Base-Backbone interact. energy: 0.498 local terms energy: -63.253401 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -12.988 flat angles P-C4'-P energy: -8.771 tors. eta vs tors. theta energy: -4.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -85.426333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.426333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.426333 (E_RNA) where: Base-Base interactions energy: -26.892 where: short stacking energy: -22.435 Base-Backbone interact. energy: -0.181 local terms energy: -58.352594 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: 0.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -258.669157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.669157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.669157 (E_RNA) where: Base-Base interactions energy: -167.820 where: short stacking energy: -68.572 Base-Backbone interact. energy: -0.178 local terms energy: -90.671677 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -17.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -221.983864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.983864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.983864 (E_RNA) where: Base-Base interactions energy: -145.866 where: short stacking energy: -69.803 Base-Backbone interact. energy: -0.859 local terms energy: -75.259251 where: bonds (distance) C4'-P energy: -16.052 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -13.966 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -16.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -187.648876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.648876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.648876 (E_RNA) where: Base-Base interactions energy: -112.910 where: short stacking energy: -75.362 Base-Backbone interact. energy: -0.113 local terms energy: -74.625465 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -17.453 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: -14.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -172.484114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.484114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.484114 (E_RNA) where: Base-Base interactions energy: -99.053 where: short stacking energy: -53.063 Base-Backbone interact. energy: -0.247 local terms energy: -73.184229 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -16.899 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -8.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -133.618213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.618213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.618213 (E_RNA) where: Base-Base interactions energy: -58.553 where: short stacking energy: -58.246 Base-Backbone interact. energy: -0.112 local terms energy: -74.952558 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -11.477 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -15.758 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: 6, replica: 7 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -176.294025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.294025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.294025 (E_RNA) where: Base-Base interactions energy: -102.025 where: short stacking energy: -50.076 Base-Backbone interact. energy: -0.162 local terms energy: -74.106732 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -8.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -132.239916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.239916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.239916 (E_RNA) where: Base-Base interactions energy: -71.214 where: short stacking energy: -27.724 Base-Backbone interact. energy: -0.877 local terms energy: -60.149651 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: -2.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -106.403533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.403533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.403533 (E_RNA) where: Base-Base interactions energy: -37.735 where: short stacking energy: -37.735 Base-Backbone interact. energy: -0.101 local terms energy: -68.567673 where: bonds (distance) C4'-P energy: -13.535 bonds (distance) P-C4' energy: -20.064 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -2.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -211.368939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.368939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.368939 (E_RNA) where: Base-Base interactions energy: -134.230 where: short stacking energy: -54.568 Base-Backbone interact. energy: -0.316 local terms energy: -76.823108 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -17.090 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: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -91.540827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.540827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.540827 (E_RNA) where: Base-Base interactions energy: -24.564 where: short stacking energy: -24.564 Base-Backbone interact. energy: 0.545 local terms energy: -67.522052 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -13.749 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -5.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -255.922541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.922541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.922541 (E_RNA) where: Base-Base interactions energy: -163.411 where: short stacking energy: -73.896 Base-Backbone interact. energy: -0.055 local terms energy: -92.457022 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -6.949 tors. eta vs tors. theta energy: -23.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -232.009540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.009540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.009540 (E_RNA) where: Base-Base interactions energy: -147.514 where: short stacking energy: -77.622 Base-Backbone interact. energy: 0.978 local terms energy: -85.473829 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -12.542 tors. eta vs tors. theta energy: -18.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -202.996327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.996327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.996327 (E_RNA) where: Base-Base interactions energy: -118.173 where: short stacking energy: -54.283 Base-Backbone interact. energy: 0.373 local terms energy: -85.196575 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -16.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -231.005568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.005568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.005568 (E_RNA) where: Base-Base interactions energy: -151.102 where: short stacking energy: -57.010 Base-Backbone interact. energy: -0.089 local terms energy: -79.813888 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -9.156 tors. eta vs tors. theta energy: -12.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -118.704785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.704785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.704785 (E_RNA) where: Base-Base interactions energy: -44.179 where: short stacking energy: -39.727 Base-Backbone interact. energy: -0.233 local terms energy: -74.292959 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -5.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -191.047953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.047953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.047953 (E_RNA) where: Base-Base interactions energy: -100.669 where: short stacking energy: -55.252 Base-Backbone interact. energy: -1.038 local terms energy: -89.341591 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -18.367 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: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -114.157244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.157244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.157244 (E_RNA) where: Base-Base interactions energy: -47.026 where: short stacking energy: -43.376 Base-Backbone interact. energy: -0.006 local terms energy: -67.125371 where: bonds (distance) C4'-P energy: -9.967 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: -12.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -271.818019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.818019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.818019 (E_RNA) where: Base-Base interactions energy: -188.323 where: short stacking energy: -78.651 Base-Backbone interact. energy: -0.038 local terms energy: -83.456917 where: bonds (distance) C4'-P energy: -9.355 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -26.314 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: 9, replica: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -94.795411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.795411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.795411 (E_RNA) where: Base-Base interactions energy: -36.316 where: short stacking energy: -28.921 Base-Backbone interact. energy: -0.232 local terms energy: -58.246811 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -13.894 flat angles P-C4'-P energy: -13.321 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: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -88.503742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.503742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.503742 (E_RNA) where: Base-Base interactions energy: -29.824 where: short stacking energy: -29.824 Base-Backbone interact. energy: -0.061 local terms energy: -58.618489 where: bonds (distance) C4'-P energy: -14.145 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -13.115 flat angles P-C4'-P energy: -11.126 tors. eta vs tors. theta energy: -2.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -259.580037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.580037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.580037 (E_RNA) where: Base-Base interactions energy: -167.126 where: short stacking energy: -82.083 Base-Backbone interact. energy: -0.944 local terms energy: -91.509656 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -21.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -228.868910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.868910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.868910 (E_RNA) where: Base-Base interactions energy: -140.426 where: short stacking energy: -68.896 Base-Backbone interact. energy: -0.358 local terms energy: -88.085103 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -19.032 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: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -234.602884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.602884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.602884 (E_RNA) where: Base-Base interactions energy: -155.614 where: short stacking energy: -65.331 Base-Backbone interact. energy: -1.970 local terms energy: -77.018878 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -14.126 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -7.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -197.314274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.314274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.314274 (E_RNA) where: Base-Base interactions energy: -127.225 where: short stacking energy: -46.810 Base-Backbone interact. energy: -0.557 local terms energy: -69.531716 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -2.207 tors. eta vs tors. theta energy: -10.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -183.590432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.590432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.590432 (E_RNA) where: Base-Base interactions energy: -109.603 where: short stacking energy: -63.084 Base-Backbone interact. energy: -0.034 local terms energy: -73.953957 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -7.500 tors. eta vs tors. theta energy: -11.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -122.734028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.734028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.734028 (E_RNA) where: Base-Base interactions energy: -49.838 where: short stacking energy: -46.416 Base-Backbone interact. energy: -0.234 local terms energy: -72.662082 where: bonds (distance) C4'-P energy: -12.402 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -10.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -290.656445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.656445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.656445 (E_RNA) where: Base-Base interactions energy: -201.546 where: short stacking energy: -80.375 Base-Backbone interact. energy: -0.137 local terms energy: -88.973792 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -19.533 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: 8, replica: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -119.138533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.138533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.138533 (E_RNA) where: Base-Base interactions energy: -44.570 where: short stacking energy: -38.624 Base-Backbone interact. energy: -0.182 local terms energy: -74.386363 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -5.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -100.032762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.032762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.032762 (E_RNA) where: Base-Base interactions energy: -53.555 where: short stacking energy: -29.664 Base-Backbone interact. energy: -0.501 local terms energy: -45.975987 where: bonds (distance) C4'-P energy: -8.018 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -13.511 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: 4.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -117.107651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.107651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.107651 (E_RNA) where: Base-Base interactions energy: -62.489 where: short stacking energy: -26.914 Base-Backbone interact. energy: -0.100 local terms energy: -54.518926 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: 4.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -256.646006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.646006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.646006 (E_RNA) where: Base-Base interactions energy: -167.968 where: short stacking energy: -76.095 Base-Backbone interact. energy: -0.147 local terms energy: -88.530544 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -8.120 tors. eta vs tors. theta energy: -21.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -264.475906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.475906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.475906 (E_RNA) where: Base-Base interactions energy: -175.456 where: short stacking energy: -67.823 Base-Backbone interact. energy: -0.542 local terms energy: -88.477804 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -14.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -234.137938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.137938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.137938 (E_RNA) where: Base-Base interactions energy: -152.003 where: short stacking energy: -79.272 Base-Backbone interact. energy: 1.733 local terms energy: -83.868223 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -17.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -197.238032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.238032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.238032 (E_RNA) where: Base-Base interactions energy: -131.441 where: short stacking energy: -66.825 Base-Backbone interact. energy: 0.200 local terms energy: -65.996375 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -10.141 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -12.422 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: 5, replica: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -168.716113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.716113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.716113 (E_RNA) where: Base-Base interactions energy: -98.409 where: short stacking energy: -53.127 Base-Backbone interact. energy: -0.244 local terms energy: -70.062991 where: bonds (distance) C4'-P energy: -14.339 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -10.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -300.388514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.388514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.388514 (E_RNA) where: Base-Base interactions energy: -210.026 where: short stacking energy: -88.215 Base-Backbone interact. energy: -0.011 local terms energy: -90.352056 where: bonds (distance) C4'-P energy: -12.501 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -27.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -118.027995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.027995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.027995 (E_RNA) where: Base-Base interactions energy: -49.851 where: short stacking energy: -46.071 Base-Backbone interact. energy: -0.249 local terms energy: -67.928034 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -1.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -107.144824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.144824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.144824 (E_RNA) where: Base-Base interactions energy: -45.980 where: short stacking energy: -39.329 Base-Backbone interact. energy: -0.262 local terms energy: -60.902945 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -5.836 tors. eta vs tors. theta energy: -4.543 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: 9 Temperature: 1.300000 Total energy: -92.791949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.791949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.791949 (E_RNA) where: Base-Base interactions energy: -32.883 where: short stacking energy: -32.883 Base-Backbone interact. energy: -0.075 local terms energy: -59.834143 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -15.178 flat angles P-C4'-P energy: -6.850 tors. eta vs tors. theta energy: -4.003 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: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -191.403515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.403515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.403515 (E_RNA) where: Base-Base interactions energy: -118.926 where: short stacking energy: -49.407 Base-Backbone interact. energy: -0.210 local terms energy: -72.267975 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -4.094 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: 1, replica: 3 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -282.038346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.038346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.038346 (E_RNA) where: Base-Base interactions energy: -187.983 where: short stacking energy: -78.586 Base-Backbone interact. energy: -0.211 local terms energy: -93.844467 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -17.789 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: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -249.105428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.105428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.105428 (E_RNA) where: Base-Base interactions energy: -169.464 where: short stacking energy: -76.004 Base-Backbone interact. energy: 0.046 local terms energy: -79.687483 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -19.968 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: 10 Temperature: 1.000000 Total energy: -228.481421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.481421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.481421 (E_RNA) where: Base-Base interactions energy: -143.998 where: short stacking energy: -77.935 Base-Backbone interact. energy: -0.850 local terms energy: -83.633715 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -16.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -169.939069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.939069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.939069 (E_RNA) where: Base-Base interactions energy: -101.144 where: short stacking energy: -46.589 Base-Backbone interact. energy: -0.228 local terms energy: -68.567251 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -4.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -308.824176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.824176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.824176 (E_RNA) where: Base-Base interactions energy: -222.412 where: short stacking energy: -84.845 Base-Backbone interact. energy: -0.604 local terms energy: -85.808955 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -23.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -176.497614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.497614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.497614 (E_RNA) where: Base-Base interactions energy: -103.858 where: short stacking energy: -55.221 Base-Backbone interact. energy: 1.109 local terms energy: -73.748793 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -12.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -145.211150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.211150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.211150 (E_RNA) where: Base-Base interactions energy: -71.928 where: short stacking energy: -61.596 Base-Backbone interact. energy: -1.147 local terms energy: -72.136181 where: bonds (distance) C4'-P energy: -10.779 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -17.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -108.100118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.100118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.100118 (E_RNA) where: Base-Base interactions energy: -42.622 where: short stacking energy: -33.462 Base-Backbone interact. energy: -0.304 local terms energy: -65.173887 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -13.236 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -3.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -243.469690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.469690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.469690 (E_RNA) where: Base-Base interactions energy: -173.191 where: short stacking energy: -65.061 Base-Backbone interact. energy: -0.700 local terms energy: -69.578954 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -10.944 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -12.962 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: 5 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -99.333079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.333079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.333079 (E_RNA) where: Base-Base interactions energy: -37.805 where: short stacking energy: -37.805 Base-Backbone interact. energy: -0.231 local terms energy: -61.297202 where: bonds (distance) C4'-P energy: -11.541 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -11.129 tors. eta vs tors. theta energy: -5.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -277.003007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.003007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.003007 (E_RNA) where: Base-Base interactions energy: -181.769 where: short stacking energy: -79.032 Base-Backbone interact. energy: -0.611 local terms energy: -94.622895 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -19.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -256.662599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.662599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.662599 (E_RNA) where: Base-Base interactions energy: -162.630 where: short stacking energy: -82.234 Base-Backbone interact. energy: -0.005 local terms energy: -94.027713 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -12.144 tors. eta vs tors. theta energy: -23.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -255.518384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.518384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.518384 (E_RNA) where: Base-Base interactions energy: -168.903 where: short stacking energy: -78.642 Base-Backbone interact. energy: -0.582 local terms energy: -86.033866 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -21.006 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: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -314.136776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.136776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.136776 (E_RNA) where: Base-Base interactions energy: -228.722 where: short stacking energy: -87.710 Base-Backbone interact. energy: 0.042 local terms energy: -85.456363 where: bonds (distance) C4'-P energy: -13.202 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -17.244 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -23.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -171.641294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.641294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.641294 (E_RNA) where: Base-Base interactions energy: -98.107 where: short stacking energy: -48.839 Base-Backbone interact. energy: 0.477 local terms energy: -74.010955 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -13.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -193.013695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.013695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.013695 (E_RNA) where: Base-Base interactions energy: -114.268 where: short stacking energy: -67.153 Base-Backbone interact. energy: -0.195 local terms energy: -78.550251 where: bonds (distance) C4'-P energy: -18.242 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -9.022 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: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -154.916561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.916561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.916561 (E_RNA) where: Base-Base interactions energy: -83.103 where: short stacking energy: -46.057 Base-Backbone interact. energy: -0.113 local terms energy: -71.700540 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -17.522 flat angles P-C4'-P energy: -7.652 tors. eta vs tors. theta energy: -8.211 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: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -235.947724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.947724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.947724 (E_RNA) where: Base-Base interactions energy: -157.268 where: short stacking energy: -73.214 Base-Backbone interact. energy: -0.150 local terms energy: -78.530344 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -13.935 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: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -103.953143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.953143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.953143 (E_RNA) where: Base-Base interactions energy: -46.339 where: short stacking energy: -40.590 Base-Backbone interact. energy: -0.260 local terms energy: -57.353909 where: bonds (distance) C4'-P energy: -12.509 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -5.544 tors. eta vs tors. theta energy: -3.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -107.204215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.204215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.204215 (E_RNA) where: Base-Base interactions energy: -46.367 where: short stacking energy: -46.256 Base-Backbone interact. energy: -0.264 local terms energy: -60.573369 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -15.312 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -3.735 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: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -262.836971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.836971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.836971 (E_RNA) where: Base-Base interactions energy: -166.585 where: short stacking energy: -76.514 Base-Backbone interact. energy: -0.683 local terms energy: -95.568745 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -13.024 tors. eta vs tors. theta energy: -23.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -264.377550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.377550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.377550 (E_RNA) where: Base-Base interactions energy: -174.001 where: short stacking energy: -64.506 Base-Backbone interact. energy: 0.917 local terms energy: -91.293102 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -15.609 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: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -324.716142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.716142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.716142 (E_RNA) where: Base-Base interactions energy: -224.093 where: short stacking energy: -97.395 Base-Backbone interact. energy: -0.003 local terms energy: -100.619690 where: bonds (distance) C4'-P energy: -12.688 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -31.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -249.967755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.967755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.967755 (E_RNA) where: Base-Base interactions energy: -163.537 where: short stacking energy: -69.784 Base-Backbone interact. energy: -0.186 local terms energy: -86.245143 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -13.576 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -14.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -206.945142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.945142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.945142 (E_RNA) where: Base-Base interactions energy: -119.821 where: short stacking energy: -60.858 Base-Backbone interact. energy: 0.297 local terms energy: -87.420772 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -15.438 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -21.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -163.100917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.100917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.100917 (E_RNA) where: Base-Base interactions energy: -82.515 where: short stacking energy: -49.603 Base-Backbone interact. energy: -0.786 local terms energy: -79.800059 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -5.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -249.790507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.790507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.790507 (E_RNA) where: Base-Base interactions energy: -173.193 where: short stacking energy: -74.021 Base-Backbone interact. energy: 0.370 local terms energy: -76.967617 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -20.396 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: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -154.926876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.926876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.926876 (E_RNA) where: Base-Base interactions energy: -88.897 where: short stacking energy: -45.690 Base-Backbone interact. energy: -0.418 local terms energy: -65.612062 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -11.749 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -7.996 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: 9, replica: 5 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -110.605264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.605264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.605264 (E_RNA) where: Base-Base interactions energy: -49.055 where: short stacking energy: -34.493 Base-Backbone interact. energy: -1.121 local terms energy: -60.428945 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -13.767 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -0.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -91.313091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.313091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.313091 (E_RNA) where: Base-Base interactions energy: -38.042 where: short stacking energy: -33.607 Base-Backbone interact. energy: -0.223 local terms energy: -53.048148 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -12.517 flat angles C4'-P-C4' energy: -12.811 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: -2.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -263.187670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.187670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.187670 (E_RNA) where: Base-Base interactions energy: -164.753 where: short stacking energy: -74.043 Base-Backbone interact. energy: 0.287 local terms energy: -98.721737 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -20.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -325.774068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.774068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.774068 (E_RNA) where: Base-Base interactions energy: -231.606 where: short stacking energy: -97.695 Base-Backbone interact. energy: -0.006 local terms energy: -94.161907 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -29.725 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: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -250.769661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.769661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.769661 (E_RNA) where: Base-Base interactions energy: -175.235 where: short stacking energy: -69.948 Base-Backbone interact. energy: -0.062 local terms energy: -75.472065 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -14.454 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: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -234.038370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.038370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.038370 (E_RNA) where: Base-Base interactions energy: -136.488 where: short stacking energy: -80.631 Base-Backbone interact. energy: -0.088 local terms energy: -97.462308 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -26.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -247.521045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.521045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.521045 (E_RNA) where: Base-Base interactions energy: -158.162 where: short stacking energy: -78.052 Base-Backbone interact. energy: 0.150 local terms energy: -89.508794 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -14.524 tors. eta vs tors. theta energy: -20.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -256.829747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.829747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.829747 (E_RNA) where: Base-Base interactions energy: -178.912 where: short stacking energy: -77.708 Base-Backbone interact. energy: -0.083 local terms energy: -77.834725 where: bonds (distance) C4'-P energy: -10.880 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -18.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -166.541989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.541989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.541989 (E_RNA) where: Base-Base interactions energy: -89.975 where: short stacking energy: -54.666 Base-Backbone interact. energy: -1.137 local terms energy: -75.430152 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -18.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -139.304465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.304465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.304465 (E_RNA) where: Base-Base interactions energy: -64.463 where: short stacking energy: -37.767 Base-Backbone interact. energy: -0.103 local terms energy: -74.738455 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -9.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -110.162046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.162046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.162046 (E_RNA) where: Base-Base interactions energy: -62.594 where: short stacking energy: -32.720 Base-Backbone interact. energy: -1.385 local terms energy: -46.182880 where: bonds (distance) C4'-P energy: -7.336 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -11.946 flat angles P-C4'-P energy: -6.443 tors. eta vs tors. theta energy: -3.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -89.599183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.599183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.599183 (E_RNA) where: Base-Base interactions energy: -34.292 where: short stacking energy: -30.757 Base-Backbone interact. energy: 0.778 local terms energy: -56.085151 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -13.862 flat angles C4'-P-C4' energy: -17.493 flat angles P-C4'-P energy: -9.265 tors. eta vs tors. theta energy: 0.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -329.299073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.299073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.299073 (E_RNA) where: Base-Base interactions energy: -230.898 where: short stacking energy: -94.749 Base-Backbone interact. energy: -0.056 local terms energy: -98.345242 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -28.447 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: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -257.861915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.861915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.861915 (E_RNA) where: Base-Base interactions energy: -164.437 where: short stacking energy: -75.439 Base-Backbone interact. energy: -0.085 local terms energy: -93.340605 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -20.775 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: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -249.313046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.313046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.313046 (E_RNA) where: Base-Base interactions energy: -161.687 where: short stacking energy: -67.431 Base-Backbone interact. energy: -0.098 local terms energy: -87.528409 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -17.058 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: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -260.284255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.284255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.284255 (E_RNA) where: Base-Base interactions energy: -162.269 where: short stacking energy: -81.320 Base-Backbone interact. energy: 0.721 local terms energy: -98.736703 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -23.744 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: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -252.177986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.177986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.177986 (E_RNA) where: Base-Base interactions energy: -170.160 where: short stacking energy: -74.520 Base-Backbone interact. energy: -0.152 local terms energy: -81.866168 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -21.193 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -14.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -216.908342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.908342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.908342 (E_RNA) where: Base-Base interactions energy: -146.210 where: short stacking energy: -60.679 Base-Backbone interact. energy: -1.354 local terms energy: -69.344319 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -13.903 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -15.142 tors. eta vs tors. theta energy: -12.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -150.727205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.727205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.727205 (E_RNA) where: Base-Base interactions energy: -94.022 where: short stacking energy: -50.873 Base-Backbone interact. energy: 0.943 local terms energy: -57.648478 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -15.053 flat angles C4'-P-C4' energy: -12.998 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: -6.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -144.941412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.941412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.941412 (E_RNA) where: Base-Base interactions energy: -81.623 where: short stacking energy: -45.850 Base-Backbone interact. energy: -0.679 local terms energy: -62.639629 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -12.755 flat angles P-C4'-P energy: -7.111 tors. eta vs tors. theta energy: -6.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -101.421982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.421982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.421982 (E_RNA) where: Base-Base interactions energy: -39.139 where: short stacking energy: -26.672 Base-Backbone interact. energy: 2.029 local terms energy: -64.311266 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -12.649 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: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -103.103502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.103502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.103502 (E_RNA) where: Base-Base interactions energy: -38.914 where: short stacking energy: -20.787 Base-Backbone interact. energy: -1.396 local terms energy: -62.793331 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -13.944 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -1.555 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: 15 Temperature: 0.900000 Total energy: -336.943788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.943788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.943788 (E_RNA) where: Base-Base interactions energy: -241.904 where: short stacking energy: -99.583 Base-Backbone interact. energy: -0.009 local terms energy: -95.030972 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -20.267 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -26.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -269.859346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.859346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.859346 (E_RNA) where: Base-Base interactions energy: -182.116 where: short stacking energy: -83.461 Base-Backbone interact. energy: -0.063 local terms energy: -87.680506 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -12.241 tors. eta vs tors. theta energy: -21.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -247.838861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.838861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.838861 (E_RNA) where: Base-Base interactions energy: -157.824 where: short stacking energy: -62.780 Base-Backbone interact. energy: -0.306 local terms energy: -89.709267 where: bonds (distance) C4'-P energy: -18.763 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -17.638 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: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -263.215417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.215417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.215417 (E_RNA) where: Base-Base interactions energy: -174.306 where: short stacking energy: -79.557 Base-Backbone interact. energy: -0.860 local terms energy: -88.049013 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -20.543 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: 5, replica: 10 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -300.097326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.097326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.097326 (E_RNA) where: Base-Base interactions energy: -199.367 where: short stacking energy: -91.647 Base-Backbone interact. energy: -0.252 local terms energy: -100.478665 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -25.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -258.385691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.385691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.385691 (E_RNA) where: Base-Base interactions energy: -168.010 where: short stacking energy: -79.970 Base-Backbone interact. energy: -0.015 local terms energy: -90.360963 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -22.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -124.983198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.983198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.983198 (E_RNA) where: Base-Base interactions energy: -65.697 where: short stacking energy: -32.587 Base-Backbone interact. energy: -0.463 local terms energy: -58.822955 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -13.744 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -8.080 tors. eta vs tors. theta energy: -2.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -134.240330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.240330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.240330 (E_RNA) where: Base-Base interactions energy: -65.900 where: short stacking energy: -38.887 Base-Backbone interact. energy: -0.817 local terms energy: -67.523333 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: -3.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -100.867106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.867106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.867106 (E_RNA) where: Base-Base interactions energy: -34.529 where: short stacking energy: -25.777 Base-Backbone interact. energy: -0.100 local terms energy: -66.238383 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: 0.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -105.155188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.155188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.155188 (E_RNA) where: Base-Base interactions energy: -41.952 where: short stacking energy: -41.952 Base-Backbone interact. energy: -0.275 local terms energy: -62.928633 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -4.713 tors. eta vs tors. theta energy: -1.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -329.210521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.210521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.210521 (E_RNA) where: Base-Base interactions energy: -230.988 where: short stacking energy: -101.866 Base-Backbone interact. energy: -0.003 local terms energy: -98.219208 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -27.273 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: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -262.235275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.235275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.235275 (E_RNA) where: Base-Base interactions energy: -167.685 where: short stacking energy: -75.258 Base-Backbone interact. energy: -0.898 local terms energy: -93.652276 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -23.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -274.412563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.412563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.412563 (E_RNA) where: Base-Base interactions energy: -179.989 where: short stacking energy: -78.232 Base-Backbone interact. energy: -0.149 local terms energy: -94.273952 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -23.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -224.728787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.728787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.728787 (E_RNA) where: Base-Base interactions energy: -141.917 where: short stacking energy: -57.089 Base-Backbone interact. energy: -0.833 local terms energy: -81.978876 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -18.077 flat angles C4'-P-C4' energy: -17.919 flat angles P-C4'-P energy: -13.429 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: 5, replica: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -302.540542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.540542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.540542 (E_RNA) where: Base-Base interactions energy: -205.143 where: short stacking energy: -84.862 Base-Backbone interact. energy: -0.073 local terms energy: -97.324061 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -24.172 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: 2 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -245.955881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.955881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.955881 (E_RNA) where: Base-Base interactions energy: -170.095 where: short stacking energy: -86.034 Base-Backbone interact. energy: -0.049 local terms energy: -75.811806 where: bonds (distance) C4'-P energy: -8.161 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -8.499 tors. eta vs tors. theta energy: -22.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -104.295077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.295077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.295077 (E_RNA) where: Base-Base interactions energy: -41.470 where: short stacking energy: -36.876 Base-Backbone interact. energy: -1.038 local terms energy: -61.786788 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -17.977 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -5.549 tors. eta vs tors. theta energy: -4.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -136.748195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.748195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.748195 (E_RNA) where: Base-Base interactions energy: -66.020 where: short stacking energy: -44.642 Base-Backbone interact. energy: -0.415 local terms energy: -70.313227 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -9.655 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -15.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -104.313802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.313802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.313802 (E_RNA) where: Base-Base interactions energy: -41.338 where: short stacking energy: -34.419 Base-Backbone interact. energy: -0.108 local terms energy: -62.867983 where: bonds (distance) C4'-P energy: -13.677 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: 0.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -91.618623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.618623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.618623 (E_RNA) where: Base-Base interactions energy: -39.373 where: short stacking energy: -31.116 Base-Backbone interact. energy: -1.250 local terms energy: -50.995427 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -10.221 flat angles P-C4'-P energy: -5.918 tors. eta vs tors. theta energy: -0.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -329.318123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.318123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.318123 (E_RNA) where: Base-Base interactions energy: -234.525 where: short stacking energy: -92.477 Base-Backbone interact. energy: -0.237 local terms energy: -94.556800 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -23.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -275.179410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.179410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.179410 (E_RNA) where: Base-Base interactions energy: -179.131 where: short stacking energy: -87.427 Base-Backbone interact. energy: -0.663 local terms energy: -95.385395 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -15.444 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -26.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -256.733884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.733884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.733884 (E_RNA) where: Base-Base interactions energy: -164.436 where: short stacking energy: -70.728 Base-Backbone interact. energy: -0.297 local terms energy: -92.001164 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -18.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -318.298100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.298100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.298100 (E_RNA) where: Base-Base interactions energy: -229.886 where: short stacking energy: -92.720 Base-Backbone interact. energy: -0.079 local terms energy: -88.332517 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -13.511 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -26.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -222.294671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.294671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.294671 (E_RNA) where: Base-Base interactions energy: -144.652 where: short stacking energy: -59.799 Base-Backbone interact. energy: 1.180 local terms energy: -78.821956 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -9.953 tors. eta vs tors. theta energy: -14.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -293.656120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.656120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.656120 (E_RNA) where: Base-Base interactions energy: -205.411 where: short stacking energy: -86.572 Base-Backbone interact. energy: -0.069 local terms energy: -88.175754 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -12.658 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -24.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -110.269147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.269147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.269147 (E_RNA) where: Base-Base interactions energy: -48.749 where: short stacking energy: -48.749 Base-Backbone interact. energy: -0.516 local terms energy: -61.003832 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -3.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -149.495305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.495305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.495305 (E_RNA) where: Base-Base interactions energy: -89.280 where: short stacking energy: -43.330 Base-Backbone interact. energy: -0.298 local terms energy: -59.917639 where: bonds (distance) C4'-P energy: -11.795 bonds (distance) P-C4' energy: -18.089 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -6.038 tors. eta vs tors. theta energy: -9.277 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: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -118.174896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.174896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.174896 (E_RNA) where: Base-Base interactions energy: -53.979 where: short stacking energy: -36.122 Base-Backbone interact. energy: -0.171 local terms energy: -64.024417 where: bonds (distance) C4'-P energy: -11.775 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -10.854 tors. eta vs tors. theta energy: -3.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -135.593116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.593116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.593116 (E_RNA) where: Base-Base interactions energy: -81.550 where: short stacking energy: -39.687 Base-Backbone interact. energy: -0.383 local terms energy: -53.659508 where: bonds (distance) C4'-P energy: -14.233 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -13.119 flat angles P-C4'-P energy: -1.713 tors. eta vs tors. theta energy: -5.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -333.084823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.084823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.084823 (E_RNA) where: Base-Base interactions energy: -236.533 where: short stacking energy: -101.414 Base-Backbone interact. energy: -0.003 local terms energy: -96.548449 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -13.858 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -28.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -276.266385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.266385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.266385 (E_RNA) where: Base-Base interactions energy: -185.072 where: short stacking energy: -89.751 Base-Backbone interact. energy: -0.152 local terms energy: -91.042043 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -22.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -320.158605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.158605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.158605 (E_RNA) where: Base-Base interactions energy: -229.674 where: short stacking energy: -85.915 Base-Backbone interact. energy: 0.557 local terms energy: -91.041509 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -24.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -274.222287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.222287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.222287 (E_RNA) where: Base-Base interactions energy: -180.891 where: short stacking energy: -83.232 Base-Backbone interact. energy: -1.038 local terms energy: -92.293929 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -18.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -290.012777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.012777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.012777 (E_RNA) where: Base-Base interactions energy: -199.920 where: short stacking energy: -73.969 Base-Backbone interact. energy: -0.191 local terms energy: -89.901963 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -20.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -239.996683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.996683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.996683 (E_RNA) where: Base-Base interactions energy: -172.427 where: short stacking energy: -61.423 Base-Backbone interact. energy: -0.006 local terms energy: -67.562849 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -9.390 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: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -171.270382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.270382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.270382 (E_RNA) where: Base-Base interactions energy: -107.854 where: short stacking energy: -58.241 Base-Backbone interact. energy: -0.301 local terms energy: -63.115492 where: bonds (distance) C4'-P energy: -8.906 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -7.180 tors. eta vs tors. theta energy: -9.891 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: 1 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -102.492590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.492590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.492590 (E_RNA) where: Base-Base interactions energy: -46.361 where: short stacking energy: -31.542 Base-Backbone interact. energy: -0.388 local terms energy: -55.744247 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -14.827 flat angles P-C4'-P energy: -4.355 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: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -140.635305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.635305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.635305 (E_RNA) where: Base-Base interactions energy: -69.619 where: short stacking energy: -49.669 Base-Backbone interact. energy: -0.420 local terms energy: -70.595900 where: bonds (distance) C4'-P energy: -13.790 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -10.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -166.897760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.897760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.897760 (E_RNA) where: Base-Base interactions energy: -100.315 where: short stacking energy: -48.872 Base-Backbone interact. energy: -0.064 local terms energy: -66.519135 where: bonds (distance) C4'-P energy: -10.107 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -9.477 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -13.090 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: 1, replica: 8 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -337.246613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.246613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.246613 (E_RNA) where: Base-Base interactions energy: -227.581 where: short stacking energy: -103.608 Base-Backbone interact. energy: -0.002 local terms energy: -109.662969 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -29.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -325.564941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.564941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.564941 (E_RNA) where: Base-Base interactions energy: -228.021 where: short stacking energy: -100.095 Base-Backbone interact. energy: -0.021 local terms energy: -97.523327 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -12.600 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: 3, replica: 7 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -283.309933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.309933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.309933 (E_RNA) where: Base-Base interactions energy: -188.081 where: short stacking energy: -85.762 Base-Backbone interact. energy: 0.204 local terms energy: -95.432872 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -20.628 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -24.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -313.441185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.441185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.441185 (E_RNA) where: Base-Base interactions energy: -218.339 where: short stacking energy: -89.388 Base-Backbone interact. energy: 0.761 local terms energy: -95.862958 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -12.068 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -28.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -262.562962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.562962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.562962 (E_RNA) where: Base-Base interactions energy: -173.895 where: short stacking energy: -73.485 Base-Backbone interact. energy: -0.131 local terms energy: -88.537294 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -13.914 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -22.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -189.935023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.935023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.935023 (E_RNA) where: Base-Base interactions energy: -132.043 where: short stacking energy: -56.796 Base-Backbone interact. energy: 1.024 local terms energy: -58.916139 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -9.911 tors. eta vs tors. theta energy: -2.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -186.859703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.859703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.859703 (E_RNA) where: Base-Base interactions energy: -109.316 where: short stacking energy: -58.108 Base-Backbone interact. energy: -0.032 local terms energy: -77.511144 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -12.549 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: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -138.462493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.462493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.462493 (E_RNA) where: Base-Base interactions energy: -66.827 where: short stacking energy: -30.378 Base-Backbone interact. energy: -0.189 local terms energy: -71.446021 where: bonds (distance) C4'-P energy: -10.993 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -15.399 tors. eta vs tors. theta energy: -5.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -106.742929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.742929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.742929 (E_RNA) where: Base-Base interactions energy: -47.659 where: short stacking energy: -44.381 Base-Backbone interact. energy: -0.355 local terms energy: -58.728725 where: bonds (distance) C4'-P energy: -9.495 bonds (distance) P-C4' energy: -13.224 flat angles C4'-P-C4' energy: -17.977 flat angles P-C4'-P energy: -8.666 tors. eta vs tors. theta energy: -9.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -158.290165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.290165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.290165 (E_RNA) where: Base-Base interactions energy: -82.514 where: short stacking energy: -47.251 Base-Backbone interact. energy: -0.013 local terms energy: -75.763121 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -12.653 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -15.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -329.221645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.221645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.221645 (E_RNA) where: Base-Base interactions energy: -225.950 where: short stacking energy: -98.119 Base-Backbone interact. energy: -0.163 local terms energy: -103.108630 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -28.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -328.469044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.469044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.469044 (E_RNA) where: Base-Base interactions energy: -218.795 where: short stacking energy: -92.275 Base-Backbone interact. energy: -2.504 local terms energy: -107.170239 where: bonds (distance) C4'-P energy: -21.061 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -28.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -314.603530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.603530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.603530 (E_RNA) where: Base-Base interactions energy: -221.707 where: short stacking energy: -93.684 Base-Backbone interact. energy: -0.092 local terms energy: -92.804129 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -25.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -267.226006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.226006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.226006 (E_RNA) where: Base-Base interactions energy: -176.195 where: short stacking energy: -79.984 Base-Backbone interact. energy: -1.017 local terms energy: -90.014392 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -21.309 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -22.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -263.372088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.372088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.372088 (E_RNA) where: Base-Base interactions energy: -176.853 where: short stacking energy: -70.838 Base-Backbone interact. energy: 0.632 local terms energy: -87.150748 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -19.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -186.600495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.600495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.600495 (E_RNA) where: Base-Base interactions energy: -122.717 where: short stacking energy: -55.120 Base-Backbone interact. energy: -0.325 local terms energy: -63.558652 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -12.965 flat angles P-C4'-P energy: -6.566 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: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -155.239936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.239936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.239936 (E_RNA) where: Base-Base interactions energy: -89.698 where: short stacking energy: -37.716 Base-Backbone interact. energy: -0.137 local terms energy: -65.405116 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -14.074 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -3.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -163.028976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.028976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.028976 (E_RNA) where: Base-Base interactions energy: -97.496 where: short stacking energy: -48.279 Base-Backbone interact. energy: -0.136 local terms energy: -65.397067 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -12.058 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: -5.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -124.687066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.687066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.687066 (E_RNA) where: Base-Base interactions energy: -57.727 where: short stacking energy: -42.487 Base-Backbone interact. energy: -1.886 local terms energy: -65.074792 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -14.194 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -9.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -90.518908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.518908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.518908 (E_RNA) where: Base-Base interactions energy: -38.671 where: short stacking energy: -38.216 Base-Backbone interact. energy: -0.339 local terms energy: -51.508957 where: bonds (distance) C4'-P energy: -13.583 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -9.453 flat angles P-C4'-P energy: -10.223 tors. eta vs tors. theta energy: -4.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -327.408414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.408414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.408414 (E_RNA) where: Base-Base interactions energy: -225.535 where: short stacking energy: -97.790 Base-Backbone interact. energy: -0.005 local terms energy: -101.868245 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -30.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -327.240304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.240304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.240304 (E_RNA) where: Base-Base interactions energy: -231.447 where: short stacking energy: -93.763 Base-Backbone interact. energy: -0.310 local terms energy: -95.483910 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -24.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -315.954491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.954491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.954491 (E_RNA) where: Base-Base interactions energy: -220.163 where: short stacking energy: -96.729 Base-Backbone interact. energy: -0.122 local terms energy: -95.670032 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -26.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -237.289507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.289507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.289507 (E_RNA) where: Base-Base interactions energy: -162.538 where: short stacking energy: -66.526 Base-Backbone interact. energy: -0.406 local terms energy: -74.345864 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -16.690 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -8.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -253.988699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.988699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.988699 (E_RNA) where: Base-Base interactions energy: -169.549 where: short stacking energy: -74.403 Base-Backbone interact. energy: -0.011 local terms energy: -84.429315 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -20.729 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: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -189.735667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.735667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.735667 (E_RNA) where: Base-Base interactions energy: -111.399 where: short stacking energy: -55.383 Base-Backbone interact. energy: -0.492 local terms energy: -77.844627 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -11.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -149.761355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.761355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.761355 (E_RNA) where: Base-Base interactions energy: -80.982 where: short stacking energy: -39.543 Base-Backbone interact. energy: -0.794 local terms energy: -67.985437 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -6.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -102.656331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.656331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.656331 (E_RNA) where: Base-Base interactions energy: -52.510 where: short stacking energy: -21.946 Base-Backbone interact. energy: -0.398 local terms energy: -49.747943 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -5.028 tors. eta vs tors. theta energy: -0.452 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: 9, replica: 5 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -164.024064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.024064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.024064 (E_RNA) where: Base-Base interactions energy: -93.062 where: short stacking energy: -49.272 Base-Backbone interact. energy: -0.125 local terms energy: -70.836640 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -6.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -96.583230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.583230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.583230 (E_RNA) where: Base-Base interactions energy: -39.385 where: short stacking energy: -22.742 Base-Backbone interact. energy: 2.753 local terms energy: -59.951297 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -16.444 flat angles P-C4'-P energy: -9.653 tors. eta vs tors. theta energy: 0.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -323.110358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.110358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.110358 (E_RNA) where: Base-Base interactions energy: -224.142 where: short stacking energy: -96.387 Base-Backbone interact. energy: -0.007 local terms energy: -98.961746 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -28.766 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: 22 Temperature: 0.950000 Total energy: -330.427516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.427516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.427516 (E_RNA) where: Base-Base interactions energy: -220.664 where: short stacking energy: -98.652 Base-Backbone interact. energy: -0.126 local terms energy: -109.638177 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -31.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -325.161057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.161057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.161057 (E_RNA) where: Base-Base interactions energy: -226.660 where: short stacking energy: -100.162 Base-Backbone interact. energy: -0.445 local terms energy: -98.055765 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -27.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -256.436511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.436511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.436511 (E_RNA) where: Base-Base interactions energy: -173.058 where: short stacking energy: -81.376 Base-Backbone interact. energy: -0.274 local terms energy: -83.104236 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -18.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -256.035546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.035546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.035546 (E_RNA) where: Base-Base interactions energy: -166.057 where: short stacking energy: -80.192 Base-Backbone interact. energy: -1.318 local terms energy: -88.660571 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -14.075 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -11.015 tors. eta vs tors. theta energy: -24.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -183.750844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.750844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.750844 (E_RNA) where: Base-Base interactions energy: -108.783 where: short stacking energy: -52.776 Base-Backbone interact. energy: -0.139 local terms energy: -74.828727 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -11.475 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -12.489 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: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -133.147647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.147647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.147647 (E_RNA) where: Base-Base interactions energy: -78.967 where: short stacking energy: -41.203 Base-Backbone interact. energy: -0.111 local terms energy: -54.069716 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -6.214 tors. eta vs tors. theta energy: -4.930 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: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -144.695882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.695882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.695882 (E_RNA) where: Base-Base interactions energy: -79.888 where: short stacking energy: -31.729 Base-Backbone interact. energy: -0.340 local terms energy: -64.467836 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -17.974 flat angles P-C4'-P energy: -4.849 tors. eta vs tors. theta energy: -7.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -88.125911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.125911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.125911 (E_RNA) where: Base-Base interactions energy: -34.231 where: short stacking energy: -27.182 Base-Backbone interact. energy: -0.055 local terms energy: -53.840170 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -14.320 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -1.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -96.017597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.017597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.017597 (E_RNA) where: Base-Base interactions energy: -37.002 where: short stacking energy: -30.652 Base-Backbone interact. energy: -0.062 local terms energy: -58.954092 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -13.803 flat angles C4'-P-C4' energy: -11.124 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -4.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -321.409461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.409461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.409461 (E_RNA) where: Base-Base interactions energy: -227.384 where: short stacking energy: -97.343 Base-Backbone interact. energy: 0.447 local terms energy: -94.472204 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -24.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -328.535926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.535926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.535926 (E_RNA) where: Base-Base interactions energy: -236.802 where: short stacking energy: -92.016 Base-Backbone interact. energy: -1.441 local terms energy: -90.293320 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -23.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -318.286290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.286290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.286290 (E_RNA) where: Base-Base interactions energy: -225.581 where: short stacking energy: -91.737 Base-Backbone interact. energy: -0.616 local terms energy: -92.089056 where: bonds (distance) C4'-P energy: -16.154 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -17.641 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -27.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -260.763283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.763283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.763283 (E_RNA) where: Base-Base interactions energy: -171.741 where: short stacking energy: -77.523 Base-Backbone interact. energy: -0.020 local terms energy: -89.002818 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -19.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -239.848202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.848202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.848202 (E_RNA) where: Base-Base interactions energy: -161.665 where: short stacking energy: -71.854 Base-Backbone interact. energy: -0.114 local terms energy: -78.069854 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -11.822 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: 9 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -176.705748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.705748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.705748 (E_RNA) where: Base-Base interactions energy: -99.800 where: short stacking energy: -64.413 Base-Backbone interact. energy: -0.038 local terms energy: -76.866997 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -15.221 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -14.765 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: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -158.171508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.171508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.171508 (E_RNA) where: Base-Base interactions energy: -94.580 where: short stacking energy: -49.835 Base-Backbone interact. energy: -0.265 local terms energy: -63.326193 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -14.291 flat angles C4'-P-C4' energy: -13.516 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -8.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -109.261983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.261983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.261983 (E_RNA) where: Base-Base interactions energy: -49.944 where: short stacking energy: -30.395 Base-Backbone interact. energy: -0.063 local terms energy: -59.254369 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -12.834 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -3.343 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: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -96.684916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.684916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.684916 (E_RNA) where: Base-Base interactions energy: -42.301 where: short stacking energy: -37.097 Base-Backbone interact. energy: 0.409 local terms energy: -54.793236 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -8.636 flat angles P-C4'-P energy: -7.255 tors. eta vs tors. theta energy: -1.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -97.608720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.608720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.608720 (E_RNA) where: Base-Base interactions energy: -37.311 where: short stacking energy: -21.542 Base-Backbone interact. energy: -0.358 local terms energy: -59.939109 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -10.484 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -0.984 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: 2 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -322.537935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.537935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.537935 (E_RNA) where: Base-Base interactions energy: -216.344 where: short stacking energy: -93.108 Base-Backbone interact. energy: -0.061 local terms energy: -106.132858 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -13.267 tors. eta vs tors. theta energy: -27.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -322.089403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.089403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.089403 (E_RNA) where: Base-Base interactions energy: -227.968 where: short stacking energy: -96.632 Base-Backbone interact. energy: -0.113 local terms energy: -94.008041 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -17.498 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -29.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -318.085700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.085700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.085700 (E_RNA) where: Base-Base interactions energy: -230.051 where: short stacking energy: -94.002 Base-Backbone interact. energy: -0.001 local terms energy: -88.033832 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -27.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -253.123688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.123688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.123688 (E_RNA) where: Base-Base interactions energy: -158.816 where: short stacking energy: -63.851 Base-Backbone interact. energy: -1.286 local terms energy: -93.021948 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -17.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -254.828504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.828504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.828504 (E_RNA) where: Base-Base interactions energy: -174.280 where: short stacking energy: -82.032 Base-Backbone interact. energy: -0.083 local terms energy: -80.464890 where: bonds (distance) C4'-P energy: -12.626 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -18.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -225.021653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.021653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.021653 (E_RNA) where: Base-Base interactions energy: -145.926 where: short stacking energy: -68.763 Base-Backbone interact. energy: 0.252 local terms energy: -79.348082 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -19.408 flat angles P-C4'-P energy: -5.479 tors. eta vs tors. theta energy: -15.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -142.061659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.061659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.061659 (E_RNA) where: Base-Base interactions energy: -78.636 where: short stacking energy: -51.547 Base-Backbone interact. energy: -0.197 local terms energy: -63.228556 where: bonds (distance) C4'-P energy: -11.388 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -11.946 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -7.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -101.363191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.363191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.363191 (E_RNA) where: Base-Base interactions energy: -31.371 where: short stacking energy: -31.371 Base-Backbone interact. energy: -0.173 local terms energy: -69.818912 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -4.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -94.243988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.243988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.243988 (E_RNA) where: Base-Base interactions energy: -24.315 where: short stacking energy: -24.315 Base-Backbone interact. energy: -0.073 local terms energy: -69.856941 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -3.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -100.138958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.138958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.138958 (E_RNA) where: Base-Base interactions energy: -38.122 where: short stacking energy: -34.405 Base-Backbone interact. energy: -0.277 local terms energy: -61.739343 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -11.835 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -4.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -328.508536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.508536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.508536 (E_RNA) where: Base-Base interactions energy: -231.198 where: short stacking energy: -94.429 Base-Backbone interact. energy: -0.007 local terms energy: -97.303928 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -28.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -325.052770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.052770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.052770 (E_RNA) where: Base-Base interactions energy: -224.876 where: short stacking energy: -96.989 Base-Backbone interact. energy: -0.002 local terms energy: -100.174953 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -26.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -321.130014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.130014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.130014 (E_RNA) where: Base-Base interactions energy: -231.736 where: short stacking energy: -88.820 Base-Backbone interact. energy: -0.000 local terms energy: -89.393591 where: bonds (distance) C4'-P energy: -12.314 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -27.737 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: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -284.823620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.823620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.823620 (E_RNA) where: Base-Base interactions energy: -189.450 where: short stacking energy: -78.857 Base-Backbone interact. energy: -0.546 local terms energy: -94.827626 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -18.358 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -25.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -252.741982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.741982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.741982 (E_RNA) where: Base-Base interactions energy: -169.000 where: short stacking energy: -68.171 Base-Backbone interact. energy: 1.667 local terms energy: -85.408956 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -16.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -244.139806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.139806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.139806 (E_RNA) where: Base-Base interactions energy: -158.384 where: short stacking energy: -73.123 Base-Backbone interact. energy: 0.201 local terms energy: -85.956425 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -14.621 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -21.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -115.245792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.245792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.245792 (E_RNA) where: Base-Base interactions energy: -47.118 where: short stacking energy: -33.170 Base-Backbone interact. energy: -0.502 local terms energy: -67.625730 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -5.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -145.506088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.506088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.506088 (E_RNA) where: Base-Base interactions energy: -67.474 where: short stacking energy: -41.287 Base-Backbone interact. energy: -0.072 local terms energy: -77.960110 where: bonds (distance) C4'-P energy: -16.884 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -12.117 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: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -100.505149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.505149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.505149 (E_RNA) where: Base-Base interactions energy: -38.302 where: short stacking energy: -34.222 Base-Backbone interact. energy: -0.115 local terms energy: -62.088091 where: bonds (distance) C4'-P energy: -16.779 bonds (distance) P-C4' energy: -18.187 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: 0.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -100.632507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.632507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.632507 (E_RNA) where: Base-Base interactions energy: -35.725 where: short stacking energy: -34.039 Base-Backbone interact. energy: 0.336 local terms energy: -65.243193 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -0.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -325.546245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.546245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.546245 (E_RNA) where: Base-Base interactions energy: -230.860 where: short stacking energy: -95.690 Base-Backbone interact. energy: -0.051 local terms energy: -94.635601 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -26.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -322.311911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.311911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.311911 (E_RNA) where: Base-Base interactions energy: -223.590 where: short stacking energy: -89.684 Base-Backbone interact. energy: -0.337 local terms energy: -98.385070 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -27.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -292.076935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.076935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.076935 (E_RNA) where: Base-Base interactions energy: -206.860 where: short stacking energy: -79.964 Base-Backbone interact. energy: -1.022 local terms energy: -84.195010 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -15.726 flat angles C4'-P-C4' energy: -20.649 flat angles P-C4'-P energy: -12.018 tors. eta vs tors. theta energy: -18.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -323.709346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.709346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.709346 (E_RNA) where: Base-Base interactions energy: -227.806 where: short stacking energy: -103.909 Base-Backbone interact. energy: -0.167 local terms energy: -95.736619 where: bonds (distance) C4'-P energy: -12.398 bonds (distance) P-C4' energy: -13.684 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -29.245 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: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -239.305622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.305622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.305622 (E_RNA) where: Base-Base interactions energy: -157.197 where: short stacking energy: -74.371 Base-Backbone interact. energy: -0.125 local terms energy: -81.983420 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -17.988 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: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -231.859478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.859478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.859478 (E_RNA) where: Base-Base interactions energy: -156.668 where: short stacking energy: -68.953 Base-Backbone interact. energy: -0.026 local terms energy: -75.164967 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -17.519 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -3.650 tors. eta vs tors. theta energy: -16.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -176.055409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.055409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.055409 (E_RNA) where: Base-Base interactions energy: -109.507 where: short stacking energy: -47.686 Base-Backbone interact. energy: 0.976 local terms energy: -67.524580 where: bonds (distance) C4'-P energy: -11.743 bonds (distance) P-C4' energy: -16.962 flat angles C4'-P-C4' energy: -14.744 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -9.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -125.852487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.852487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.852487 (E_RNA) where: Base-Base interactions energy: -55.441 where: short stacking energy: -43.595 Base-Backbone interact. energy: -0.377 local terms energy: -70.034918 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -14.255 flat angles C4'-P-C4' energy: -17.766 flat angles P-C4'-P energy: -8.845 tors. eta vs tors. theta energy: -9.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -93.297984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.297984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.297984 (E_RNA) where: Base-Base interactions energy: -29.550 where: short stacking energy: -26.091 Base-Backbone interact. energy: -0.123 local terms energy: -63.625327 where: bonds (distance) C4'-P energy: -15.334 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -2.509 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: 10, replica: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -96.828296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.828296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.828296 (E_RNA) where: Base-Base interactions energy: -34.586 where: short stacking energy: -31.377 Base-Backbone interact. energy: 0.174 local terms energy: -62.416231 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -16.810 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: -3.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -321.786120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.786120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.786120 (E_RNA) where: Base-Base interactions energy: -225.946 where: short stacking energy: -84.634 Base-Backbone interact. energy: -0.471 local terms energy: -95.368526 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -21.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -322.891989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.891989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.891989 (E_RNA) where: Base-Base interactions energy: -227.452 where: short stacking energy: -91.198 Base-Backbone interact. energy: -0.212 local terms energy: -95.228011 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -25.919 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: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -281.744002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.744002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.744002 (E_RNA) where: Base-Base interactions energy: -197.100 where: short stacking energy: -76.533 Base-Backbone interact. energy: -0.193 local terms energy: -84.451514 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -18.687 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -22.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -312.192253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.192253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.192253 (E_RNA) where: Base-Base interactions energy: -222.334 where: short stacking energy: -94.693 Base-Backbone interact. energy: 1.443 local terms energy: -91.300935 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -14.827 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -27.061 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: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -246.824189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.824189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.824189 (E_RNA) where: Base-Base interactions energy: -159.097 where: short stacking energy: -70.817 Base-Backbone interact. energy: -0.461 local terms energy: -87.266395 where: bonds (distance) C4'-P energy: -12.328 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -21.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -241.062505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.062505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.062505 (E_RNA) where: Base-Base interactions energy: -164.633 where: short stacking energy: -67.323 Base-Backbone interact. energy: -0.153 local terms energy: -76.277320 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -17.276 flat angles P-C4'-P energy: -7.387 tors. eta vs tors. theta energy: -17.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -156.997963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.997963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.997963 (E_RNA) where: Base-Base interactions energy: -92.853 where: short stacking energy: -43.918 Base-Backbone interact. energy: -0.520 local terms energy: -63.624927 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -11.483 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -6.431 tors. eta vs tors. theta energy: -6.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -103.987863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.987863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.987863 (E_RNA) where: Base-Base interactions energy: -44.621 where: short stacking energy: -42.564 Base-Backbone interact. energy: -0.039 local terms energy: -59.327064 where: bonds (distance) C4'-P energy: -10.001 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -13.181 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -10.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -104.448672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.448672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.448672 (E_RNA) where: Base-Base interactions energy: -45.682 where: short stacking energy: -34.263 Base-Backbone interact. energy: 0.191 local terms energy: -58.957374 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -14.399 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: 1.081 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: 10, replica: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -109.285645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.285645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.285645 (E_RNA) where: Base-Base interactions energy: -44.695 where: short stacking energy: -33.113 Base-Backbone interact. energy: 0.020 local terms energy: -64.610968 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -12.251 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: 0.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -335.700940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.700940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.700940 (E_RNA) where: Base-Base interactions energy: -231.058 where: short stacking energy: -99.380 Base-Backbone interact. energy: -0.002 local terms energy: -104.640879 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -27.416 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: 8 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -320.962357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.962357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.962357 (E_RNA) where: Base-Base interactions energy: -227.732 where: short stacking energy: -85.972 Base-Backbone interact. energy: -0.202 local terms energy: -93.027865 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -17.569 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -25.088 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: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -319.434708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.434708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.434708 (E_RNA) where: Base-Base interactions energy: -221.492 where: short stacking energy: -95.210 Base-Backbone interact. energy: -0.092 local terms energy: -97.851121 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -25.168 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: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -279.944943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.944943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.944943 (E_RNA) where: Base-Base interactions energy: -187.974 where: short stacking energy: -85.166 Base-Backbone interact. energy: -0.322 local terms energy: -91.648251 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -15.779 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -22.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -226.574865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.574865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.574865 (E_RNA) where: Base-Base interactions energy: -144.648 where: short stacking energy: -56.482 Base-Backbone interact. energy: -0.074 local terms energy: -81.852796 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -14.527 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -17.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -219.996686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.996686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.996686 (E_RNA) where: Base-Base interactions energy: -139.722 where: short stacking energy: -53.474 Base-Backbone interact. energy: 0.589 local terms energy: -80.863928 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -16.403 flat angles P-C4'-P energy: -14.962 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: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -105.790250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.790250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.790250 (E_RNA) where: Base-Base interactions energy: -38.621 where: short stacking energy: -33.343 Base-Backbone interact. energy: -0.110 local terms energy: -67.058970 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -4.794 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: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -122.574292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.574292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.574292 (E_RNA) where: Base-Base interactions energy: -65.477 where: short stacking energy: -47.906 Base-Backbone interact. energy: -0.817 local terms energy: -56.280660 where: bonds (distance) C4'-P energy: -12.016 bonds (distance) P-C4' energy: -14.139 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -8.269 tors. eta vs tors. theta energy: -6.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -104.358286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.358286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.358286 (E_RNA) where: Base-Base interactions energy: -41.263 where: short stacking energy: -33.530 Base-Backbone interact. energy: -0.134 local terms energy: -62.961660 where: bonds (distance) C4'-P energy: -11.233 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -8.260 tors. eta vs tors. theta energy: -8.882 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: 28 Temperature: 1.350000 Total energy: -101.195020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.195020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.195020 (E_RNA) where: Base-Base interactions energy: -41.316 where: short stacking energy: -34.213 Base-Backbone interact. energy: -1.844 local terms energy: -58.034166 where: bonds (distance) C4'-P energy: -12.441 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -11.295 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: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -335.476096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.476096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.476096 (E_RNA) where: Base-Base interactions energy: -224.365 where: short stacking energy: -104.620 Base-Backbone interact. energy: -0.040 local terms energy: -111.070757 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -29.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -328.729704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.729704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.729704 (E_RNA) where: Base-Base interactions energy: -219.694 where: short stacking energy: -99.705 Base-Backbone interact. energy: -0.001 local terms energy: -109.034518 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -15.963 tors. eta vs tors. theta energy: -31.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -325.082072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.082072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.082072 (E_RNA) where: Base-Base interactions energy: -231.108 where: short stacking energy: -85.198 Base-Backbone interact. energy: 0.085 local terms energy: -94.058919 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -24.061 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: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -267.907728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.907728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.907728 (E_RNA) where: Base-Base interactions energy: -177.226 where: short stacking energy: -68.297 Base-Backbone interact. energy: -0.329 local terms energy: -90.352128 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -19.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -210.483022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.483022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.483022 (E_RNA) where: Base-Base interactions energy: -129.385 where: short stacking energy: -73.064 Base-Backbone interact. energy: 0.517 local terms energy: -81.614619 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -16.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -229.318963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.318963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.318963 (E_RNA) where: Base-Base interactions energy: -142.814 where: short stacking energy: -65.256 Base-Backbone interact. energy: -0.088 local terms energy: -86.416911 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -20.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -116.591654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.591654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.591654 (E_RNA) where: Base-Base interactions energy: -59.509 where: short stacking energy: -38.579 Base-Backbone interact. energy: -0.060 local terms energy: -57.022449 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -12.151 flat angles C4'-P-C4' energy: -13.856 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -5.703 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: 5 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -102.501037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.501037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.501037 (E_RNA) where: Base-Base interactions energy: -38.505 where: short stacking energy: -30.072 Base-Backbone interact. energy: -0.008 local terms energy: -63.987619 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -10.247 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -5.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -103.997449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.997449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.997449 (E_RNA) where: Base-Base interactions energy: -43.804 where: short stacking energy: -24.993 Base-Backbone interact. energy: -0.567 local terms energy: -59.626183 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -7.030 tors. eta vs tors. theta energy: -1.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -113.244271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.244271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.244271 (E_RNA) where: Base-Base interactions energy: -50.999 where: short stacking energy: -38.807 Base-Backbone interact. energy: -0.002 local terms energy: -62.243254 where: bonds (distance) C4'-P energy: -12.436 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -4.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -331.951163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.951163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.951163 (E_RNA) where: Base-Base interactions energy: -229.338 where: short stacking energy: -96.842 Base-Backbone interact. energy: -0.282 local terms energy: -102.330990 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -29.844 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: 30 Temperature: 0.950000 Total energy: -321.759146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.759146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.759146 (E_RNA) where: Base-Base interactions energy: -220.536 where: short stacking energy: -96.018 Base-Backbone interact. energy: -0.427 local terms energy: -100.795679 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -27.374 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: 8 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -319.990667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.990667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.990667 (E_RNA) where: Base-Base interactions energy: -225.694 where: short stacking energy: -88.587 Base-Backbone interact. energy: -0.159 local terms energy: -94.137697 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -24.214 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: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -276.967374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.967374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.967374 (E_RNA) where: Base-Base interactions energy: -185.530 where: short stacking energy: -74.465 Base-Backbone interact. energy: -0.316 local terms energy: -91.121490 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -18.292 flat angles C4'-P-C4' energy: -17.825 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -18.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -226.802116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.802116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.802116 (E_RNA) where: Base-Base interactions energy: -149.500 where: short stacking energy: -66.738 Base-Backbone interact. energy: -0.203 local terms energy: -77.099054 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -16.189 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -14.811 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: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -195.004311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.004311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.004311 (E_RNA) where: Base-Base interactions energy: -125.847 where: short stacking energy: -57.442 Base-Backbone interact. energy: -2.400 local terms energy: -66.757397 where: bonds (distance) C4'-P energy: -12.461 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -5.308 tors. eta vs tors. theta energy: -10.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -110.074958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.074958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.074958 (E_RNA) where: Base-Base interactions energy: -49.795 where: short stacking energy: -36.211 Base-Backbone interact. energy: 0.601 local terms energy: -60.881063 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -14.034 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -6.006 tors. eta vs tors. theta energy: -4.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -102.228993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.228993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.228993 (E_RNA) where: Base-Base interactions energy: -48.112 where: short stacking energy: -44.540 Base-Backbone interact. energy: -0.262 local terms energy: -53.854082 where: bonds (distance) C4'-P energy: -13.067 bonds (distance) P-C4' energy: -11.115 flat angles C4'-P-C4' energy: -15.737 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -4.676 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: 9, replica: 4 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -102.286104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.286104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.286104 (E_RNA) where: Base-Base interactions energy: -37.879 where: short stacking energy: -34.703 Base-Backbone interact. energy: -0.376 local terms energy: -64.030952 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -2.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -97.763136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.763136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.763136 (E_RNA) where: Base-Base interactions energy: -42.973 where: short stacking energy: -42.953 Base-Backbone interact. energy: -0.255 local terms energy: -54.535344 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -15.876 flat angles C4'-P-C4' energy: -6.682 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -7.202 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: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -326.671304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.671304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.671304 (E_RNA) where: Base-Base interactions energy: -220.580 where: short stacking energy: -95.676 Base-Backbone interact. energy: -0.006 local terms energy: -106.085310 where: bonds (distance) C4'-P energy: -19.951 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -28.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -325.700974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.700974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.700974 (E_RNA) where: Base-Base interactions energy: -226.256 where: short stacking energy: -85.294 Base-Backbone interact. energy: -0.175 local terms energy: -99.269503 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -25.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -322.868008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.868008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.868008 (E_RNA) where: Base-Base interactions energy: -221.378 where: short stacking energy: -90.843 Base-Backbone interact. energy: -0.207 local terms energy: -101.282992 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -24.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -271.796950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.796950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.796950 (E_RNA) where: Base-Base interactions energy: -188.634 where: short stacking energy: -81.087 Base-Backbone interact. energy: -0.471 local terms energy: -82.692497 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -14.822 flat angles C4'-P-C4' energy: -19.682 flat angles P-C4'-P energy: -11.648 tors. eta vs tors. theta energy: -21.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -221.218122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.218122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.218122 (E_RNA) where: Base-Base interactions energy: -142.688 where: short stacking energy: -66.353 Base-Backbone interact. energy: 0.290 local terms energy: -78.819643 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -17.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -204.079021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.079021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.079021 (E_RNA) where: Base-Base interactions energy: -123.233 where: short stacking energy: -67.372 Base-Backbone interact. energy: -0.051 local terms energy: -80.795400 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -17.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -112.238091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.238091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.238091 (E_RNA) where: Base-Base interactions energy: -41.125 where: short stacking energy: -39.934 Base-Backbone interact. energy: 0.448 local terms energy: -71.560751 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -3.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -99.760266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.760266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.760266 (E_RNA) where: Base-Base interactions energy: -35.577 where: short stacking energy: -33.812 Base-Backbone interact. energy: -0.344 local terms energy: -63.839577 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -13.295 flat angles P-C4'-P energy: -8.357 tors. eta vs tors. theta energy: -6.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -96.208303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.208303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.208303 (E_RNA) where: Base-Base interactions energy: -31.031 where: short stacking energy: -22.944 Base-Backbone interact. energy: -0.198 local terms energy: -64.979702 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: 0.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -92.681600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.681600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.681600 (E_RNA) where: Base-Base interactions energy: -33.712 where: short stacking energy: -33.712 Base-Backbone interact. energy: -0.194 local terms energy: -58.775873 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -5.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -328.161578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.161578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.161578 (E_RNA) where: Base-Base interactions energy: -227.501 where: short stacking energy: -91.626 Base-Backbone interact. energy: -0.285 local terms energy: -100.375640 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -17.489 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -27.522 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: 8 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -328.397130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.397130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.397130 (E_RNA) where: Base-Base interactions energy: -233.043 where: short stacking energy: -84.649 Base-Backbone interact. energy: -0.486 local terms energy: -94.867689 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -24.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -319.101930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.101930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.101930 (E_RNA) where: Base-Base interactions energy: -224.416 where: short stacking energy: -96.301 Base-Backbone interact. energy: 1.415 local terms energy: -96.100190 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -28.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -283.166235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.166235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.166235 (E_RNA) where: Base-Base interactions energy: -200.641 where: short stacking energy: -81.371 Base-Backbone interact. energy: -0.736 local terms energy: -81.789288 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -15.584 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -21.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -218.047726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.047726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.047726 (E_RNA) where: Base-Base interactions energy: -138.752 where: short stacking energy: -77.550 Base-Backbone interact. energy: -0.242 local terms energy: -79.053886 where: bonds (distance) C4'-P energy: -8.733 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -19.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -208.624141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.624141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.624141 (E_RNA) where: Base-Base interactions energy: -136.392 where: short stacking energy: -53.365 Base-Backbone interact. energy: -0.364 local terms energy: -71.868263 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -8.400 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: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -154.457936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.457936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.457936 (E_RNA) where: Base-Base interactions energy: -80.813 where: short stacking energy: -52.047 Base-Backbone interact. energy: -0.115 local terms energy: -73.529157 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -11.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -101.968348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.968348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.968348 (E_RNA) where: Base-Base interactions energy: -46.977 where: short stacking energy: -24.050 Base-Backbone interact. energy: -0.526 local terms energy: -54.465393 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -4.759 tors. eta vs tors. theta energy: -0.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -91.855489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.855489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.855489 (E_RNA) where: Base-Base interactions energy: -36.679 where: short stacking energy: -32.711 Base-Backbone interact. energy: -0.118 local terms energy: -55.058650 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -14.654 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -6.651 tors. eta vs tors. theta energy: -1.086 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: 1 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -100.232205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.232205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.232205 (E_RNA) where: Base-Base interactions energy: -46.891 where: short stacking energy: -46.891 Base-Backbone interact. energy: -0.204 local terms energy: -53.137631 where: bonds (distance) C4'-P energy: -12.122 bonds (distance) P-C4' energy: -12.015 flat angles C4'-P-C4' energy: -13.682 flat angles P-C4'-P energy: -6.998 tors. eta vs tors. theta energy: -8.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -334.012624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.012624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.012624 (E_RNA) where: Base-Base interactions energy: -231.358 where: short stacking energy: -98.925 Base-Backbone interact. energy: -0.270 local terms energy: -102.384633 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -31.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -328.846324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.846324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.846324 (E_RNA) where: Base-Base interactions energy: -241.629 where: short stacking energy: -94.987 Base-Backbone interact. energy: -0.048 local terms energy: -87.168943 where: bonds (distance) C4'-P energy: -10.734 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -25.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -322.767491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.767491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.767491 (E_RNA) where: Base-Base interactions energy: -229.026 where: short stacking energy: -91.526 Base-Backbone interact. energy: -0.091 local terms energy: -93.650799 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -24.076 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: 4, replica: 3 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -283.850776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.850776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.850776 (E_RNA) where: Base-Base interactions energy: -187.541 where: short stacking energy: -79.932 Base-Backbone interact. energy: 0.204 local terms energy: -96.513995 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -22.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -245.117243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.117243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.117243 (E_RNA) where: Base-Base interactions energy: -161.132 where: short stacking energy: -73.683 Base-Backbone interact. energy: -0.584 local terms energy: -83.401644 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -17.876 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -19.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -143.847185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.847185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.847185 (E_RNA) where: Base-Base interactions energy: -76.522 where: short stacking energy: -40.604 Base-Backbone interact. energy: -0.225 local terms energy: -67.099926 where: bonds (distance) C4'-P energy: -12.144 bonds (distance) P-C4' energy: -18.198 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -7.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -208.123146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.123146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.123146 (E_RNA) where: Base-Base interactions energy: -129.549 where: short stacking energy: -46.992 Base-Backbone interact. energy: -0.713 local terms energy: -77.861053 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -11.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -100.759866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.759866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.759866 (E_RNA) where: Base-Base interactions energy: -37.005 where: short stacking energy: -36.366 Base-Backbone interact. energy: -0.024 local terms energy: -63.731033 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -11.984 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -4.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -90.234401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.234401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.234401 (E_RNA) where: Base-Base interactions energy: -41.494 where: short stacking energy: -33.736 Base-Backbone interact. energy: -0.302 local terms energy: -48.439361 where: bonds (distance) C4'-P energy: -12.537 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -8.214 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -1.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -95.505538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.505538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.505538 (E_RNA) where: Base-Base interactions energy: -32.093 where: short stacking energy: -28.786 Base-Backbone interact. energy: -0.384 local terms energy: -63.028635 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -6.989 tors. eta vs tors. theta energy: -6.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -338.618186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.618186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.618186 (E_RNA) where: Base-Base interactions energy: -235.538 where: short stacking energy: -101.915 Base-Backbone interact. energy: -0.167 local terms energy: -102.912363 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -28.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -325.440409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.440409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.440409 (E_RNA) where: Base-Base interactions energy: -229.868 where: short stacking energy: -93.269 Base-Backbone interact. energy: -0.277 local terms energy: -95.295451 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -17.008 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -12.880 tors. eta vs tors. theta energy: -28.620 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: 3, replica: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -318.851063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.851063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.851063 (E_RNA) where: Base-Base interactions energy: -225.027 where: short stacking energy: -81.022 Base-Backbone interact. energy: -1.324 local terms energy: -92.501009 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -20.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -289.009433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.009433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.009433 (E_RNA) where: Base-Base interactions energy: -196.250 where: short stacking energy: -83.952 Base-Backbone interact. energy: -0.417 local terms energy: -92.342090 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -25.280 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: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -234.678009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.678009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.678009 (E_RNA) where: Base-Base interactions energy: -152.683 where: short stacking energy: -69.454 Base-Backbone interact. energy: -0.340 local terms energy: -81.654974 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -14.023 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -13.435 tors. eta vs tors. theta energy: -16.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -163.558819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.558819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.558819 (E_RNA) where: Base-Base interactions energy: -91.714 where: short stacking energy: -55.190 Base-Backbone interact. energy: -0.005 local terms energy: -71.840174 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -14.096 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -15.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -216.354200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.354200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.354200 (E_RNA) where: Base-Base interactions energy: -145.421 where: short stacking energy: -62.669 Base-Backbone interact. energy: -0.694 local terms energy: -70.239542 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -12.990 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -13.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -99.144552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.144552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.144552 (E_RNA) where: Base-Base interactions energy: -37.136 where: short stacking energy: -28.347 Base-Backbone interact. energy: -0.111 local terms energy: -61.897347 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -15.782 flat angles C4'-P-C4' energy: -16.888 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -4.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -99.074676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.074676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.074676 (E_RNA) where: Base-Base interactions energy: -53.272 where: short stacking energy: -22.729 Base-Backbone interact. energy: -0.396 local terms energy: -45.407404 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -9.803 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: 3.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -82.409365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.409365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.409365 (E_RNA) where: Base-Base interactions energy: -32.862 where: short stacking energy: -19.630 Base-Backbone interact. energy: -0.677 local terms energy: -48.870154 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -10.196 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: 5.108 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: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -329.671649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.671649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.671649 (E_RNA) where: Base-Base interactions energy: -232.399 where: short stacking energy: -96.781 Base-Backbone interact. energy: -0.119 local terms energy: -97.153267 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -23.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -324.887912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.887912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.887912 (E_RNA) where: Base-Base interactions energy: -222.125 where: short stacking energy: -93.540 Base-Backbone interact. energy: -0.242 local terms energy: -102.520399 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -28.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -309.016349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.016349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.016349 (E_RNA) where: Base-Base interactions energy: -217.092 where: short stacking energy: -89.212 Base-Backbone interact. energy: -0.132 local terms energy: -91.792647 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -27.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -267.433071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.433071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.433071 (E_RNA) where: Base-Base interactions energy: -178.098 where: short stacking energy: -81.895 Base-Backbone interact. energy: -0.303 local terms energy: -89.032430 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -19.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -275.202273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.202273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.202273 (E_RNA) where: Base-Base interactions energy: -194.167 where: short stacking energy: -78.528 Base-Backbone interact. energy: 0.636 local terms energy: -81.671020 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -13.963 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -11.842 tors. eta vs tors. theta energy: -20.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -163.114261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.114261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.114261 (E_RNA) where: Base-Base interactions energy: -91.703 where: short stacking energy: -50.683 Base-Backbone interact. energy: -1.519 local terms energy: -69.891663 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -9.262 tors. eta vs tors. theta energy: -7.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -175.605661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.605661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.605661 (E_RNA) where: Base-Base interactions energy: -103.783 where: short stacking energy: -55.490 Base-Backbone interact. energy: -0.572 local terms energy: -71.250151 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -16.674 flat angles C4'-P-C4' energy: -12.286 flat angles P-C4'-P energy: -7.011 tors. eta vs tors. theta energy: -18.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -117.789599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.789599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.789599 (E_RNA) where: Base-Base interactions energy: -47.832 where: short stacking energy: -41.697 Base-Backbone interact. energy: -0.160 local terms energy: -69.798322 where: bonds (distance) C4'-P energy: -15.513 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -7.576 tors. eta vs tors. theta energy: -7.380 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: 9, replica: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -103.245834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.245834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.245834 (E_RNA) where: Base-Base interactions energy: -44.516 where: short stacking energy: -43.238 Base-Backbone interact. energy: -0.051 local terms energy: -58.678827 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -6.382 tors. eta vs tors. theta energy: -7.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -99.506614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.506614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.506614 (E_RNA) where: Base-Base interactions energy: -39.275 where: short stacking energy: -15.993 Base-Backbone interact. energy: -0.684 local terms energy: -59.547794 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -13.531 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -0.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -335.863646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.863646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.863646 (E_RNA) where: Base-Base interactions energy: -230.083 where: short stacking energy: -100.349 Base-Backbone interact. energy: -0.001 local terms energy: -105.779312 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -27.456 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: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -319.684362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.684362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.684362 (E_RNA) where: Base-Base interactions energy: -222.733 where: short stacking energy: -86.028 Base-Backbone interact. energy: -0.175 local terms energy: -96.776116 where: bonds (distance) C4'-P energy: -16.532 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -23.219 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: 8 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -325.658260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.658260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.658260 (E_RNA) where: Base-Base interactions energy: -219.464 where: short stacking energy: -88.936 Base-Backbone interact. energy: -0.007 local terms energy: -106.187199 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -19.035 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -30.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -273.119073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.119073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.119073 (E_RNA) where: Base-Base interactions energy: -184.425 where: short stacking energy: -88.129 Base-Backbone interact. energy: -0.817 local terms energy: -87.877334 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -21.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -264.718087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.718087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.718087 (E_RNA) where: Base-Base interactions energy: -176.411 where: short stacking energy: -78.913 Base-Backbone interact. energy: -0.379 local terms energy: -87.927509 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -16.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -169.747025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.747025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.747025 (E_RNA) where: Base-Base interactions energy: -93.353 where: short stacking energy: -51.501 Base-Backbone interact. energy: -0.365 local terms energy: -76.029342 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -17.236 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -11.425 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: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -98.267636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.267636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.267636 (E_RNA) where: Base-Base interactions energy: -32.930 where: short stacking energy: -30.949 Base-Backbone interact. energy: -0.291 local terms energy: -65.047262 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -12.437 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -4.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -117.063203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.063203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.063203 (E_RNA) where: Base-Base interactions energy: -57.342 where: short stacking energy: -30.490 Base-Backbone interact. energy: -0.130 local terms energy: -59.590624 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -14.530 flat angles P-C4'-P energy: -6.412 tors. eta vs tors. theta energy: -3.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -106.548797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.548797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.548797 (E_RNA) where: Base-Base interactions energy: -42.890 where: short stacking energy: -43.272 Base-Backbone interact. energy: -0.510 local terms energy: -63.149022 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -6.613 tors. eta vs tors. theta energy: -3.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -95.103117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.103117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.103117 (E_RNA) where: Base-Base interactions energy: -36.534 where: short stacking energy: -32.351 Base-Backbone interact. energy: 1.466 local terms energy: -60.035640 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -12.620 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: 0.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -337.103227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.103227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.103227 (E_RNA) where: Base-Base interactions energy: -231.527 where: short stacking energy: -99.301 Base-Backbone interact. energy: -0.003 local terms energy: -105.573376 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -28.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -302.151404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.151404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.151404 (E_RNA) where: Base-Base interactions energy: -220.075 where: short stacking energy: -91.556 Base-Backbone interact. energy: -0.290 local terms energy: -81.786365 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -22.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -325.155017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.155017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.155017 (E_RNA) where: Base-Base interactions energy: -227.815 where: short stacking energy: -94.070 Base-Backbone interact. energy: -0.313 local terms energy: -97.026918 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -25.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -274.603691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.603691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.603691 (E_RNA) where: Base-Base interactions energy: -180.827 where: short stacking energy: -80.140 Base-Backbone interact. energy: -0.060 local terms energy: -93.716393 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: -25.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -268.103068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.103068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.103068 (E_RNA) where: Base-Base interactions energy: -172.226 where: short stacking energy: -80.958 Base-Backbone interact. energy: -0.196 local terms energy: -95.680552 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -23.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -115.442210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.442210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.442210 (E_RNA) where: Base-Base interactions energy: -48.142 where: short stacking energy: -48.342 Base-Backbone interact. energy: -0.563 local terms energy: -66.737256 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -14.535 flat angles P-C4'-P energy: -12.128 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: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -156.807881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.807881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.807881 (E_RNA) where: Base-Base interactions energy: -87.311 where: short stacking energy: -42.779 Base-Backbone interact. energy: -0.462 local terms energy: -69.034146 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -6.718 tors. eta vs tors. theta energy: -7.915 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: 5 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -121.698176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.698176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.698176 (E_RNA) where: Base-Base interactions energy: -61.223 where: short stacking energy: -39.152 Base-Backbone interact. energy: -0.095 local terms energy: -60.380614 where: bonds (distance) C4'-P energy: -10.891 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -12.871 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -10.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -101.521541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.521541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.521541 (E_RNA) where: Base-Base interactions energy: -34.929 where: short stacking energy: -27.895 Base-Backbone interact. energy: -0.035 local terms energy: -66.557079 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -15.899 flat angles P-C4'-P energy: -5.627 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: 10, replica: 1 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -94.978916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.978916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.978916 (E_RNA) where: Base-Base interactions energy: -37.153 where: short stacking energy: -37.153 Base-Backbone interact. energy: -0.318 local terms energy: -57.507946 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -15.736 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -0.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -327.813867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.813867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.813867 (E_RNA) where: Base-Base interactions energy: -235.908 where: short stacking energy: -91.831 Base-Backbone interact. energy: -0.008 local terms energy: -91.897616 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -12.843 flat angles C4'-P-C4' energy: -20.311 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -24.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -328.651856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.651856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.651856 (E_RNA) where: Base-Base interactions energy: -230.541 where: short stacking energy: -98.802 Base-Backbone interact. energy: -0.002 local terms energy: -98.108896 where: bonds (distance) C4'-P energy: -13.757 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -26.924 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: 8 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -313.096864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.096864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.096864 (E_RNA) where: Base-Base interactions energy: -216.845 where: short stacking energy: -88.451 Base-Backbone interact. energy: -0.215 local terms energy: -96.036805 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -26.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -309.455466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.455466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.455466 (E_RNA) where: Base-Base interactions energy: -217.305 where: short stacking energy: -88.751 Base-Backbone interact. energy: -0.837 local terms energy: -91.313423 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -29.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -263.981659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.981659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.981659 (E_RNA) where: Base-Base interactions energy: -176.186 where: short stacking energy: -83.553 Base-Backbone interact. energy: -0.202 local terms energy: -87.593609 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -10.202 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -25.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -123.415741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.415741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.415741 (E_RNA) where: Base-Base interactions energy: -60.651 where: short stacking energy: -40.059 Base-Backbone interact. energy: -0.066 local terms energy: -62.699258 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -11.298 flat angles P-C4'-P energy: -3.469 tors. eta vs tors. theta energy: -8.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -158.842642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.842642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.842642 (E_RNA) where: Base-Base interactions energy: -85.799 where: short stacking energy: -48.623 Base-Backbone interact. energy: 0.259 local terms energy: -73.302849 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -12.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -104.267409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.267409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.267409 (E_RNA) where: Base-Base interactions energy: -28.568 where: short stacking energy: -24.964 Base-Backbone interact. energy: -0.075 local terms energy: -75.624627 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -3.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -100.046983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.046983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.046983 (E_RNA) where: Base-Base interactions energy: -29.753 where: short stacking energy: -27.952 Base-Backbone interact. energy: 0.091 local terms energy: -70.385183 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -13.072 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -6.677 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: 10, replica: 4 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -96.141067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.141067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.141067 (E_RNA) where: Base-Base interactions energy: -34.739 where: short stacking energy: -30.974 Base-Backbone interact. energy: -0.308 local terms energy: -61.094111 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -12.753 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -9.766 tors. eta vs tors. theta energy: -5.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -329.038699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.038699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.038699 (E_RNA) where: Base-Base interactions energy: -232.534 where: short stacking energy: -98.870 Base-Backbone interact. energy: -0.060 local terms energy: -96.445051 where: bonds (distance) C4'-P energy: -16.260 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -26.782 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: 8 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -329.748561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.748561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.748561 (E_RNA) where: Base-Base interactions energy: -232.463 where: short stacking energy: -92.665 Base-Backbone interact. energy: -0.299 local terms energy: -96.985821 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -27.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -332.986000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.986000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.986000 (E_RNA) where: Base-Base interactions energy: -229.759 where: short stacking energy: -98.178 Base-Backbone interact. energy: -0.002 local terms energy: -103.224929 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -18.912 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -29.612 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: 3 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -315.968819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.968819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.968819 (E_RNA) where: Base-Base interactions energy: -221.386 where: short stacking energy: -95.213 Base-Backbone interact. energy: -0.021 local terms energy: -94.562406 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -15.017 flat angles C4'-P-C4' energy: -15.036 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -31.336 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: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -249.641737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.641737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.641737 (E_RNA) where: Base-Base interactions energy: -161.128 where: short stacking energy: -73.886 Base-Backbone interact. energy: -1.349 local terms energy: -87.164624 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -18.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -170.410345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.410345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.410345 (E_RNA) where: Base-Base interactions energy: -91.521 where: short stacking energy: -48.697 Base-Backbone interact. energy: -0.433 local terms energy: -78.456842 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -8.216 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: 7, replica: 6 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -109.378356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.378356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.378356 (E_RNA) where: Base-Base interactions energy: -49.551 where: short stacking energy: -48.608 Base-Backbone interact. energy: 0.616 local terms energy: -60.443520 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -12.713 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -3.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -114.497445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.497445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.497445 (E_RNA) where: Base-Base interactions energy: -43.820 where: short stacking energy: -42.552 Base-Backbone interact. energy: -0.284 local terms energy: -70.392637 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -7.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -114.445273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.445273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.445273 (E_RNA) where: Base-Base interactions energy: -37.360 where: short stacking energy: -37.360 Base-Backbone interact. energy: -0.116 local terms energy: -76.969512 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -10.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -86.483060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.483060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.483060 (E_RNA) where: Base-Base interactions energy: -26.790 where: short stacking energy: -26.790 Base-Backbone interact. energy: -0.085 local terms energy: -59.607860 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -12.986 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: 0.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -325.408253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.408253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.408253 (E_RNA) where: Base-Base interactions energy: -225.757 where: short stacking energy: -95.566 Base-Backbone interact. energy: -0.204 local terms energy: -99.446880 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -26.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -323.016119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.016119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.016119 (E_RNA) where: Base-Base interactions energy: -220.376 where: short stacking energy: -93.157 Base-Backbone interact. energy: -0.075 local terms energy: -102.565180 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -25.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -329.291352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.291352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.291352 (E_RNA) where: Base-Base interactions energy: -231.898 where: short stacking energy: -94.541 Base-Backbone interact. energy: -0.042 local terms energy: -97.351573 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -25.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -312.162316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.162316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.162316 (E_RNA) where: Base-Base interactions energy: -213.104 where: short stacking energy: -84.779 Base-Backbone interact. energy: -0.621 local terms energy: -98.437995 where: bonds (distance) C4'-P energy: -18.662 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -25.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -240.833799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.833799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.833799 (E_RNA) where: Base-Base interactions energy: -158.773 where: short stacking energy: -62.174 Base-Backbone interact. energy: 0.539 local terms energy: -82.600172 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -12.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -170.878659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.878659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.878659 (E_RNA) where: Base-Base interactions energy: -101.936 where: short stacking energy: -52.874 Base-Backbone interact. energy: -0.105 local terms energy: -68.837009 where: bonds (distance) C4'-P energy: -12.888 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -13.340 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -15.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -107.188843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.188843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.188843 (E_RNA) where: Base-Base interactions energy: -44.347 where: short stacking energy: -31.971 Base-Backbone interact. energy: -0.584 local terms energy: -62.258525 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -7.156 tors. eta vs tors. theta energy: -3.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -110.512166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.512166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.512166 (E_RNA) where: Base-Base interactions energy: -47.727 where: short stacking energy: -36.257 Base-Backbone interact. energy: -0.026 local terms energy: -62.758988 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -2.585 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: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -95.273568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.273568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.273568 (E_RNA) where: Base-Base interactions energy: -36.506 where: short stacking energy: -36.506 Base-Backbone interact. energy: -0.451 local terms energy: -58.317474 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -3.110 tors. eta vs tors. theta energy: -8.362 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: 4 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -94.093491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.093491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.093491 (E_RNA) where: Base-Base interactions energy: -39.271 where: short stacking energy: -38.027 Base-Backbone interact. energy: 0.225 local terms energy: -55.047181 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -12.178 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -6.040 tors. eta vs tors. theta energy: -6.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -333.555549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.555549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.555549 (E_RNA) where: Base-Base interactions energy: -237.637 where: short stacking energy: -91.717 Base-Backbone interact. energy: -0.210 local terms energy: -95.708821 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -24.968 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: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -324.438273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.438273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.438273 (E_RNA) where: Base-Base interactions energy: -228.437 where: short stacking energy: -99.343 Base-Backbone interact. energy: -0.007 local terms energy: -95.993822 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -22.036 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -26.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -316.570684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.570684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.570684 (E_RNA) where: Base-Base interactions energy: -225.075 where: short stacking energy: -91.493 Base-Backbone interact. energy: -0.004 local terms energy: -91.492047 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -30.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -323.738277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.738277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.738277 (E_RNA) where: Base-Base interactions energy: -234.636 where: short stacking energy: -88.896 Base-Backbone interact. energy: -0.121 local terms energy: -88.980907 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -13.639 flat angles C4'-P-C4' energy: -18.013 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -24.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -216.329369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.329369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.329369 (E_RNA) where: Base-Base interactions energy: -142.158 where: short stacking energy: -52.279 Base-Backbone interact. energy: -0.171 local terms energy: -74.000410 where: bonds (distance) C4'-P energy: -13.574 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -10.385 tors. eta vs tors. theta energy: -12.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -111.915816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.915816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.915816 (E_RNA) where: Base-Base interactions energy: -42.462 where: short stacking energy: -42.462 Base-Backbone interact. energy: -0.026 local terms energy: -69.427982 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -7.894 tors. eta vs tors. theta energy: -7.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -150.166063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.166063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.166063 (E_RNA) where: Base-Base interactions energy: -73.363 where: short stacking energy: -51.314 Base-Backbone interact. energy: -0.062 local terms energy: -76.741780 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -10.811 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: 8, replica: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -112.448903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.448903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.448903 (E_RNA) where: Base-Base interactions energy: -43.200 where: short stacking energy: -29.489 Base-Backbone interact. energy: -0.774 local terms energy: -68.475826 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -13.830 flat angles C4'-P-C4' energy: -20.884 flat angles P-C4'-P energy: -7.163 tors. eta vs tors. theta energy: -7.114 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: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -109.026370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.026370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.026370 (E_RNA) where: Base-Base interactions energy: -43.172 where: short stacking energy: -31.611 Base-Backbone interact. energy: -0.612 local terms energy: -65.242325 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -10.671 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -5.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -83.273042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.273042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.273042 (E_RNA) where: Base-Base interactions energy: -31.019 where: short stacking energy: -25.090 Base-Backbone interact. energy: 1.243 local terms energy: -53.496651 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -13.869 flat angles C4'-P-C4' energy: -11.690 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: 1.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -337.483573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.483573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.483573 (E_RNA) where: Base-Base interactions energy: -232.201 where: short stacking energy: -92.904 Base-Backbone interact. energy: -0.029 local terms energy: -105.253427 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -27.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -328.242488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.242488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.242488 (E_RNA) where: Base-Base interactions energy: -235.529 where: short stacking energy: -87.655 Base-Backbone interact. energy: -0.334 local terms energy: -92.379376 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -25.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -306.351138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.351138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.351138 (E_RNA) where: Base-Base interactions energy: -212.668 where: short stacking energy: -88.748 Base-Backbone interact. energy: -0.124 local terms energy: -93.560121 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -22.635 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: 10 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -308.202505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.202505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.202505 (E_RNA) where: Base-Base interactions energy: -218.858 where: short stacking energy: -92.897 Base-Backbone interact. energy: -0.029 local terms energy: -89.314538 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -13.195 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -26.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -257.722575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.722575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.722575 (E_RNA) where: Base-Base interactions energy: -174.383 where: short stacking energy: -78.981 Base-Backbone interact. energy: -0.325 local terms energy: -83.014564 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -14.619 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -24.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -129.636013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.636013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.636013 (E_RNA) where: Base-Base interactions energy: -54.355 where: short stacking energy: -47.291 Base-Backbone interact. energy: -0.335 local terms energy: -74.945329 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -9.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -108.721905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.721905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.721905 (E_RNA) where: Base-Base interactions energy: -43.690 where: short stacking energy: -32.157 Base-Backbone interact. energy: -0.386 local terms energy: -64.645925 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -15.574 flat angles P-C4'-P energy: -5.600 tors. eta vs tors. theta energy: -7.377 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: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -147.194893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.194893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.194893 (E_RNA) where: Base-Base interactions energy: -79.293 where: short stacking energy: -41.900 Base-Backbone interact. energy: -0.210 local terms energy: -67.692330 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -7.691 tors. eta vs tors. theta energy: -7.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -93.026254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.026254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.026254 (E_RNA) where: Base-Base interactions energy: -33.087 where: short stacking energy: -33.087 Base-Backbone interact. energy: 2.403 local terms energy: -62.342377 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -14.302 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -1.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -97.583921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.583921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.583921 (E_RNA) where: Base-Base interactions energy: -43.076 where: short stacking energy: -17.190 Base-Backbone interact. energy: -0.376 local terms energy: -54.132556 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -12.947 flat angles P-C4'-P energy: -11.434 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: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -322.244353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.244353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.244353 (E_RNA) where: Base-Base interactions energy: -225.404 where: short stacking energy: -96.919 Base-Backbone interact. energy: -0.044 local terms energy: -96.796416 where: bonds (distance) C4'-P energy: -13.963 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -22.419 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -28.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -333.884286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.884286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.884286 (E_RNA) where: Base-Base interactions energy: -229.838 where: short stacking energy: -95.412 Base-Backbone interact. energy: -0.338 local terms energy: -103.708409 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -28.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -321.804131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.804131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.804131 (E_RNA) where: Base-Base interactions energy: -227.145 where: short stacking energy: -83.035 Base-Backbone interact. energy: -0.233 local terms energy: -94.426473 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -23.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -310.420305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.420305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.420305 (E_RNA) where: Base-Base interactions energy: -209.759 where: short stacking energy: -87.231 Base-Backbone interact. energy: -0.002 local terms energy: -100.659328 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -28.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -255.568133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.568133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.568133 (E_RNA) where: Base-Base interactions energy: -174.886 where: short stacking energy: -79.326 Base-Backbone interact. energy: -0.579 local terms energy: -80.103202 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -15.516 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -19.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -117.174044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.174044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.174044 (E_RNA) where: Base-Base interactions energy: -53.811 where: short stacking energy: -32.948 Base-Backbone interact. energy: -0.404 local terms energy: -62.958742 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -11.556 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -2.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -122.087825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.087825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.087825 (E_RNA) where: Base-Base interactions energy: -49.342 where: short stacking energy: -49.342 Base-Backbone interact. energy: -0.024 local terms energy: -72.722622 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -10.170 tors. eta vs tors. theta energy: -11.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -137.036565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.036565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.036565 (E_RNA) where: Base-Base interactions energy: -76.659 where: short stacking energy: -41.839 Base-Backbone interact. energy: 0.534 local terms energy: -60.911421 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -15.882 flat angles P-C4'-P energy: -8.773 tors. eta vs tors. theta energy: -2.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -104.190182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.190182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.190182 (E_RNA) where: Base-Base interactions energy: -44.683 where: short stacking energy: -26.826 Base-Backbone interact. energy: 2.114 local terms energy: -61.621509 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -6.554 tors. eta vs tors. theta energy: -0.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -98.360510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.360510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.360510 (E_RNA) where: Base-Base interactions energy: -43.172 where: short stacking energy: -31.842 Base-Backbone interact. energy: -0.232 local terms energy: -54.956076 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -6.972 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -5.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -328.987081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.987081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.987081 (E_RNA) where: Base-Base interactions energy: -226.272 where: short stacking energy: -100.966 Base-Backbone interact. energy: -0.021 local terms energy: -102.693718 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -18.143 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -30.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -323.522798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.522798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.522798 (E_RNA) where: Base-Base interactions energy: -221.792 where: short stacking energy: -91.252 Base-Backbone interact. energy: -0.017 local terms energy: -101.713683 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -330.166349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.166349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.166349 (E_RNA) where: Base-Base interactions energy: -228.698 where: short stacking energy: -95.278 Base-Backbone interact. energy: -0.011 local terms energy: -101.456945 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -29.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -320.483744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.483744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.483744 (E_RNA) where: Base-Base interactions energy: -230.924 where: short stacking energy: -82.125 Base-Backbone interact. energy: -0.137 local terms energy: -89.422661 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -26.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -249.743394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.743394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.743394 (E_RNA) where: Base-Base interactions energy: -165.884 where: short stacking energy: -70.656 Base-Backbone interact. energy: -0.289 local terms energy: -83.569981 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -9.555 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: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -135.098851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.098851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.098851 (E_RNA) where: Base-Base interactions energy: -70.837 where: short stacking energy: -41.527 Base-Backbone interact. energy: 0.995 local terms energy: -65.256510 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -5.138 tors. eta vs tors. theta energy: -3.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -162.826222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.826222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.826222 (E_RNA) where: Base-Base interactions energy: -83.095 where: short stacking energy: -53.848 Base-Backbone interact. energy: -0.180 local terms energy: -79.551195 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -12.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -97.228501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.228501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.228501 (E_RNA) where: Base-Base interactions energy: -45.120 where: short stacking energy: -27.971 Base-Backbone interact. energy: -0.252 local terms energy: -51.856846 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -13.609 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: 4.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -146.115698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.115698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.115698 (E_RNA) where: Base-Base interactions energy: -76.994 where: short stacking energy: -41.139 Base-Backbone interact. energy: -0.465 local terms energy: -68.656405 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -14.815 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -10.729 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: 10, replica: 4 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -93.575802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.575802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.575802 (E_RNA) where: Base-Base interactions energy: -53.967 where: short stacking energy: -37.155 Base-Backbone interact. energy: -0.185 local terms energy: -39.424237 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -8.419 flat angles P-C4'-P energy: -0.536 tors. eta vs tors. theta energy: 3.531 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: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -334.699655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.699655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.699655 (E_RNA) where: Base-Base interactions energy: -237.011 where: short stacking energy: -104.795 Base-Backbone interact. energy: -0.100 local terms energy: -97.588788 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -26.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -326.127850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.127850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.127850 (E_RNA) where: Base-Base interactions energy: -223.370 where: short stacking energy: -101.591 Base-Backbone interact. energy: -0.002 local terms energy: -102.755640 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -12.744 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: 3, replica: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -315.002910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.002910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.002910 (E_RNA) where: Base-Base interactions energy: -222.609 where: short stacking energy: -98.053 Base-Backbone interact. energy: -0.416 local terms energy: -91.977624 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -11.041 tors. eta vs tors. theta energy: -25.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -323.529437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.529437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.529437 (E_RNA) where: Base-Base interactions energy: -224.905 where: short stacking energy: -89.425 Base-Backbone interact. energy: -0.229 local terms energy: -98.395031 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -17.397 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -29.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -252.932160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.932160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.932160 (E_RNA) where: Base-Base interactions energy: -157.547 where: short stacking energy: -67.439 Base-Backbone interact. energy: -0.098 local terms energy: -95.286935 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -20.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -177.867502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.867502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.867502 (E_RNA) where: Base-Base interactions energy: -105.594 where: short stacking energy: -52.596 Base-Backbone interact. energy: -0.346 local terms energy: -71.928083 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -6.250 tors. eta vs tors. theta energy: -9.839 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: 45 Temperature: 1.200000 Total energy: -132.660054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.660054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.660054 (E_RNA) where: Base-Base interactions energy: -57.523 where: short stacking energy: -28.816 Base-Backbone interact. energy: -0.203 local terms energy: -74.934065 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -9.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -105.846233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.846233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.846233 (E_RNA) where: Base-Base interactions energy: -40.007 where: short stacking energy: -37.629 Base-Backbone interact. energy: -0.794 local terms energy: -65.045644 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -5.537 tors. eta vs tors. theta energy: -8.415 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: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -107.532426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.532426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.532426 (E_RNA) where: Base-Base interactions energy: -46.665 where: short stacking energy: -39.525 Base-Backbone interact. energy: -0.240 local terms energy: -60.627242 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -15.876 flat angles P-C4'-P energy: -5.003 tors. eta vs tors. theta energy: -5.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -96.493953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.493953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.493953 (E_RNA) where: Base-Base interactions energy: -38.332 where: short stacking energy: -26.697 Base-Backbone interact. energy: -0.349 local terms energy: -57.812826 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -15.779 flat angles P-C4'-P energy: -3.710 tors. eta vs tors. theta energy: 0.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -323.209432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.209432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.209432 (E_RNA) where: Base-Base interactions energy: -219.514 where: short stacking energy: -96.257 Base-Backbone interact. energy: -0.476 local terms energy: -103.219240 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -28.510 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: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -329.911766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.911766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.911766 (E_RNA) where: Base-Base interactions energy: -229.269 where: short stacking energy: -98.402 Base-Backbone interact. energy: -0.005 local terms energy: -100.637446 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -28.269 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: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -316.987800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.987800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.987800 (E_RNA) where: Base-Base interactions energy: -219.706 where: short stacking energy: -89.311 Base-Backbone interact. energy: -0.095 local terms energy: -97.186511 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -16.451 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -26.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -307.444409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.444409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.444409 (E_RNA) where: Base-Base interactions energy: -214.936 where: short stacking energy: -88.539 Base-Backbone interact. energy: -0.742 local terms energy: -91.766445 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -21.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -176.794325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.794325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.794325 (E_RNA) where: Base-Base interactions energy: -108.015 where: short stacking energy: -54.692 Base-Backbone interact. energy: -0.020 local terms energy: -68.758656 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -6.115 tors. eta vs tors. theta energy: -10.896 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: 6, replica: 7 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -242.313192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.313192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.313192 (E_RNA) where: Base-Base interactions energy: -155.231 where: short stacking energy: -71.917 Base-Backbone interact. energy: -0.896 local terms energy: -86.186439 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -17.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -120.494208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.494208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.494208 (E_RNA) where: Base-Base interactions energy: -47.321 where: short stacking energy: -47.321 Base-Backbone interact. energy: -0.014 local terms energy: -73.158723 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -6.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -102.537223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.537223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.537223 (E_RNA) where: Base-Base interactions energy: -42.460 where: short stacking energy: -42.007 Base-Backbone interact. energy: -0.156 local terms energy: -59.921507 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -17.625 flat angles C4'-P-C4' energy: -14.265 flat angles P-C4'-P energy: -8.345 tors. eta vs tors. theta energy: -4.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -103.939847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.939847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.939847 (E_RNA) where: Base-Base interactions energy: -35.662 where: short stacking energy: -32.649 Base-Backbone interact. energy: -0.336 local terms energy: -67.941239 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -16.557 flat angles P-C4'-P energy: -5.949 tors. eta vs tors. theta energy: -3.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -95.696381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.696381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.696381 (E_RNA) where: Base-Base interactions energy: -34.752 where: short stacking energy: -27.873 Base-Backbone interact. energy: -1.276 local terms energy: -59.667997 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -4.171 tors. eta vs tors. theta energy: -5.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -330.220227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.220227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.220227 (E_RNA) where: Base-Base interactions energy: -229.179 where: short stacking energy: -98.272 Base-Backbone interact. energy: -2.141 local terms energy: -98.900009 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -28.596 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: 8 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -326.182571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.182571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.182571 (E_RNA) where: Base-Base interactions energy: -225.423 where: short stacking energy: -93.080 Base-Backbone interact. energy: -0.247 local terms energy: -100.511973 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -25.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -327.907925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.907925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.907925 (E_RNA) where: Base-Base interactions energy: -229.702 where: short stacking energy: -97.640 Base-Backbone interact. energy: -0.146 local terms energy: -98.060108 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -26.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -310.155992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.155992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.155992 (E_RNA) where: Base-Base interactions energy: -218.180 where: short stacking energy: -80.847 Base-Backbone interact. energy: -0.681 local terms energy: -91.295332 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -23.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -164.304350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.304350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.304350 (E_RNA) where: Base-Base interactions energy: -95.195 where: short stacking energy: -57.110 Base-Backbone interact. energy: -0.138 local terms energy: -68.972014 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -6.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -251.866829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.866829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.866829 (E_RNA) where: Base-Base interactions energy: -172.433 where: short stacking energy: -80.465 Base-Backbone interact. energy: 3.167 local terms energy: -82.600928 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -7.539 tors. eta vs tors. theta energy: -19.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -102.800066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.800066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.800066 (E_RNA) where: Base-Base interactions energy: -35.380 where: short stacking energy: -25.120 Base-Backbone interact. energy: -0.262 local terms energy: -67.158485 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -13.497 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -1.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -103.546577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.546577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.546577 (E_RNA) where: Base-Base interactions energy: -41.248 where: short stacking energy: -36.783 Base-Backbone interact. energy: -0.104 local terms energy: -62.194720 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -12.513 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -5.669 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: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -105.405437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.405437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.405437 (E_RNA) where: Base-Base interactions energy: -44.201 where: short stacking energy: -43.424 Base-Backbone interact. energy: -1.028 local terms energy: -60.176388 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -10.753 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -7.022 tors. eta vs tors. theta energy: -6.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -91.411506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.411506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.411506 (E_RNA) where: Base-Base interactions energy: -45.878 where: short stacking energy: -24.667 Base-Backbone interact. energy: -0.853 local terms energy: -44.680503 where: bonds (distance) C4'-P energy: -11.212 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -16.234 flat angles P-C4'-P energy: -1.960 tors. eta vs tors. theta energy: 1.557 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: 10 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -334.662122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.662122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.662122 (E_RNA) where: Base-Base interactions energy: -223.641 where: short stacking energy: -95.834 Base-Backbone interact. energy: -0.000 local terms energy: -111.021435 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -28.212 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: 8 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -315.870589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.870589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.870589 (E_RNA) where: Base-Base interactions energy: -221.335 where: short stacking energy: -87.444 Base-Backbone interact. energy: -0.256 local terms energy: -94.279412 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -24.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -321.491947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.491947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.491947 (E_RNA) where: Base-Base interactions energy: -225.678 where: short stacking energy: -90.255 Base-Backbone interact. energy: -0.458 local terms energy: -95.356142 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -30.391 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: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -318.208703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.208703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.208703 (E_RNA) where: Base-Base interactions energy: -222.304 where: short stacking energy: -99.874 Base-Backbone interact. energy: -0.010 local terms energy: -95.894607 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -29.154 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: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -267.831006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.831006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.831006 (E_RNA) where: Base-Base interactions energy: -181.287 where: short stacking energy: -76.327 Base-Backbone interact. energy: 1.970 local terms energy: -88.514099 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -17.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -162.484865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.484865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.484865 (E_RNA) where: Base-Base interactions energy: -88.334 where: short stacking energy: -54.846 Base-Backbone interact. energy: 0.207 local terms energy: -74.358287 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -6.849 tors. eta vs tors. theta energy: -14.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -120.746686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.746686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.746686 (E_RNA) where: Base-Base interactions energy: -55.721 where: short stacking energy: -44.035 Base-Backbone interact. energy: -0.187 local terms energy: -64.838606 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -1.441 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: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -110.689772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.689772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.689772 (E_RNA) where: Base-Base interactions energy: -36.581 where: short stacking energy: -35.761 Base-Backbone interact. energy: -0.223 local terms energy: -73.885792 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -18.840 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -2.801 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: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -100.849830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.849830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.849830 (E_RNA) where: Base-Base interactions energy: -43.942 where: short stacking energy: -33.131 Base-Backbone interact. energy: -0.362 local terms energy: -56.545666 where: bonds (distance) C4'-P energy: -11.247 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -5.329 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: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -97.136016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.136016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.136016 (E_RNA) where: Base-Base interactions energy: -32.134 where: short stacking energy: -30.534 Base-Backbone interact. energy: -0.361 local terms energy: -64.641204 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -12.256 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -5.094 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: 1, replica: 10 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -331.889417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.889417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.889417 (E_RNA) where: Base-Base interactions energy: -227.052 where: short stacking energy: -94.706 Base-Backbone interact. energy: -0.445 local terms energy: -104.392122 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -15.802 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: 2, replica: 2 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -325.614383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.614383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.614383 (E_RNA) where: Base-Base interactions energy: -224.204 where: short stacking energy: -96.447 Base-Backbone interact. energy: 1.282 local terms energy: -102.692762 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -28.363 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: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -323.089693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.089693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.089693 (E_RNA) where: Base-Base interactions energy: -226.416 where: short stacking energy: -91.249 Base-Backbone interact. energy: -0.062 local terms energy: -96.611824 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -17.733 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -25.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -305.091388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.091388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.091388 (E_RNA) where: Base-Base interactions energy: -217.475 where: short stacking energy: -93.485 Base-Backbone interact. energy: -0.003 local terms energy: -87.613676 where: bonds (distance) C4'-P energy: -15.722 bonds (distance) P-C4' energy: -19.611 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -21.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -218.453631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.453631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.453631 (E_RNA) where: Base-Base interactions energy: -137.755 where: short stacking energy: -59.821 Base-Backbone interact. energy: -0.002 local terms energy: -80.696099 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -12.449 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: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -146.911201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.911201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.911201 (E_RNA) where: Base-Base interactions energy: -75.429 where: short stacking energy: -50.817 Base-Backbone interact. energy: -0.140 local terms energy: -71.342821 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -8.004 tors. eta vs tors. theta energy: -10.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -115.944343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.944343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.944343 (E_RNA) where: Base-Base interactions energy: -48.743 where: short stacking energy: -48.743 Base-Backbone interact. energy: -0.273 local terms energy: -66.928571 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -14.439 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -5.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -108.916403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.916403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.916403 (E_RNA) where: Base-Base interactions energy: -48.759 where: short stacking energy: -25.018 Base-Backbone interact. energy: -0.142 local terms energy: -60.015542 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -11.850 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -2.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -91.525114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.525114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.525114 (E_RNA) where: Base-Base interactions energy: -28.960 where: short stacking energy: -25.719 Base-Backbone interact. energy: 0.390 local terms energy: -62.954783 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -6.564 tors. eta vs tors. theta energy: 0.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -87.744104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.744104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.744104 (E_RNA) where: Base-Base interactions energy: -37.269 where: short stacking energy: -27.438 Base-Backbone interact. energy: -0.549 local terms energy: -49.926118 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -7.478 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -1.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -333.468896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.468896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.468896 (E_RNA) where: Base-Base interactions energy: -222.824 where: short stacking energy: -95.331 Base-Backbone interact. energy: -0.028 local terms energy: -110.616582 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -16.919 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: 2, replica: 2 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -317.123241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.123241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.123241 (E_RNA) where: Base-Base interactions energy: -219.920 where: short stacking energy: -91.520 Base-Backbone interact. energy: -0.243 local terms energy: -96.959322 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -27.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -324.707644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.707644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.707644 (E_RNA) where: Base-Base interactions energy: -229.827 where: short stacking energy: -87.646 Base-Backbone interact. energy: -0.333 local terms energy: -94.547670 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -25.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -317.975767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.975767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.975767 (E_RNA) where: Base-Base interactions energy: -218.883 where: short stacking energy: -96.561 Base-Backbone interact. energy: -0.001 local terms energy: -99.091657 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -26.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -220.210701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.210701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.210701 (E_RNA) where: Base-Base interactions energy: -143.886 where: short stacking energy: -53.452 Base-Backbone interact. energy: -1.108 local terms energy: -75.216720 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -13.357 flat angles C4'-P-C4' energy: -19.927 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -13.919 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: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -191.425921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.425921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.425921 (E_RNA) where: Base-Base interactions energy: -123.856 where: short stacking energy: -55.227 Base-Backbone interact. energy: 1.533 local terms energy: -69.102741 where: bonds (distance) C4'-P energy: -18.168 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -7.126 tors. eta vs tors. theta energy: -8.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -112.191942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.191942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.191942 (E_RNA) where: Base-Base interactions energy: -49.983 where: short stacking energy: -44.010 Base-Backbone interact. energy: -0.137 local terms energy: -62.071394 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -14.253 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -5.317 tors. eta vs tors. theta energy: -9.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -107.964904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.964904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.964904 (E_RNA) where: Base-Base interactions energy: -40.976 where: short stacking energy: -37.163 Base-Backbone interact. energy: -0.195 local terms energy: -66.793152 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -5.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -97.741533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.741533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.741533 (E_RNA) where: Base-Base interactions energy: -35.447 where: short stacking energy: -20.223 Base-Backbone interact. energy: 0.086 local terms energy: -62.379942 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -0.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -96.953548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.953548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.953548 (E_RNA) where: Base-Base interactions energy: -46.886 where: short stacking energy: -40.314 Base-Backbone interact. energy: -0.318 local terms energy: -49.748998 where: bonds (distance) C4'-P energy: -7.077 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -13.236 flat angles P-C4'-P energy: -2.712 tors. eta vs tors. theta energy: -7.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -329.117732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.117732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.117732 (E_RNA) where: Base-Base interactions energy: -232.051 where: short stacking energy: -101.572 Base-Backbone interact. energy: -0.052 local terms energy: -97.014350 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -28.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -330.199067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.199067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.199067 (E_RNA) where: Base-Base interactions energy: -226.488 where: short stacking energy: -98.203 Base-Backbone interact. energy: -0.004 local terms energy: -103.707534 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -10.242 tors. eta vs tors. theta energy: -31.761 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: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -327.030143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.030143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.030143 (E_RNA) where: Base-Base interactions energy: -225.478 where: short stacking energy: -95.732 Base-Backbone interact. energy: -2.266 local terms energy: -99.286353 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -27.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -321.213080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.213080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.213080 (E_RNA) where: Base-Base interactions energy: -226.575 where: short stacking energy: -96.684 Base-Backbone interact. energy: -0.662 local terms energy: -93.976852 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -8.371 tors. eta vs tors. theta energy: -25.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -247.172195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.172195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.172195 (E_RNA) where: Base-Base interactions energy: -148.857 where: short stacking energy: -69.959 Base-Backbone interact. energy: -0.108 local terms energy: -98.207181 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -21.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -197.483736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.483736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.483736 (E_RNA) where: Base-Base interactions energy: -119.116 where: short stacking energy: -56.315 Base-Backbone interact. energy: -0.084 local terms energy: -78.284290 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -11.128 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: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -119.440020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.440020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.440020 (E_RNA) where: Base-Base interactions energy: -40.932 where: short stacking energy: -40.932 Base-Backbone interact. energy: -0.898 local terms energy: -77.609968 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -8.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -109.810615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.810615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.810615 (E_RNA) where: Base-Base interactions energy: -44.371 where: short stacking energy: -25.455 Base-Backbone interact. energy: -0.045 local terms energy: -65.394096 where: bonds (distance) C4'-P energy: -12.518 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -2.454 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: 51 Temperature: 1.300000 Total energy: -100.104545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.104545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.104545 (E_RNA) where: Base-Base interactions energy: -46.376 where: short stacking energy: -41.087 Base-Backbone interact. energy: 0.631 local terms energy: -54.359727 where: bonds (distance) C4'-P energy: -8.900 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -11.842 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: 0.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -87.023528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.023528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.023528 (E_RNA) where: Base-Base interactions energy: -29.917 where: short stacking energy: -28.579 Base-Backbone interact. energy: 0.814 local terms energy: -57.920113 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -7.591 tors. eta vs tors. theta energy: -3.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -327.034077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.034077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.034077 (E_RNA) where: Base-Base interactions energy: -227.020 where: short stacking energy: -91.699 Base-Backbone interact. energy: -0.045 local terms energy: -99.968290 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -13.203 tors. eta vs tors. theta energy: -25.764 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: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -321.156700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.156700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.156700 (E_RNA) where: Base-Base interactions energy: -226.135 where: short stacking energy: -101.325 Base-Backbone interact. energy: -0.041 local terms energy: -94.980222 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -15.440 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -27.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -309.307576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.307576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.307576 (E_RNA) where: Base-Base interactions energy: -208.339 where: short stacking energy: -87.137 Base-Backbone interact. energy: -0.069 local terms energy: -100.898908 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -23.897 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: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -317.247281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.247281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.247281 (E_RNA) where: Base-Base interactions energy: -225.738 where: short stacking energy: -94.076 Base-Backbone interact. energy: 0.214 local terms energy: -91.723319 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -26.451 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: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -218.139057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.139057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.139057 (E_RNA) where: Base-Base interactions energy: -140.665 where: short stacking energy: -61.634 Base-Backbone interact. energy: -1.787 local terms energy: -75.687181 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -10.789 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -17.559 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: 9 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -218.677773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.677773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.677773 (E_RNA) where: Base-Base interactions energy: -135.960 where: short stacking energy: -58.654 Base-Backbone interact. energy: -0.303 local terms energy: -82.415543 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -17.203 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: 7, replica: 4 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -114.371585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.371585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.371585 (E_RNA) where: Base-Base interactions energy: -39.510 where: short stacking energy: -40.710 Base-Backbone interact. energy: -0.236 local terms energy: -74.626176 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -17.846 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -9.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -117.815188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.815188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.815188 (E_RNA) where: Base-Base interactions energy: -47.493 where: short stacking energy: -46.282 Base-Backbone interact. energy: 0.823 local terms energy: -71.144718 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -5.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -134.408650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.408650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.408650 (E_RNA) where: Base-Base interactions energy: -71.398 where: short stacking energy: -48.586 Base-Backbone interact. energy: -0.177 local terms energy: -62.833053 where: bonds (distance) C4'-P energy: -11.839 bonds (distance) P-C4' energy: -16.721 flat angles C4'-P-C4' energy: -10.932 flat angles P-C4'-P energy: -6.552 tors. eta vs tors. theta energy: -16.788 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: 5 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -95.167198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.167198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.167198 (E_RNA) where: Base-Base interactions energy: -44.351 where: short stacking energy: -27.665 Base-Backbone interact. energy: -0.409 local terms energy: -50.406405 where: bonds (distance) C4'-P energy: -9.133 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -11.074 flat angles P-C4'-P energy: -5.081 tors. eta vs tors. theta energy: -6.939 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: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -330.086951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.086951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.086951 (E_RNA) where: Base-Base interactions energy: -229.562 where: short stacking energy: -88.926 Base-Backbone interact. energy: -0.147 local terms energy: -100.377938 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -25.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -324.366788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.366788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.366788 (E_RNA) where: Base-Base interactions energy: -219.208 where: short stacking energy: -96.105 Base-Backbone interact. energy: -0.138 local terms energy: -105.020578 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -28.293 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: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -318.970302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.970302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.970302 (E_RNA) where: Base-Base interactions energy: -223.441 where: short stacking energy: -95.349 Base-Backbone interact. energy: -0.013 local terms energy: -95.515941 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -27.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -324.218991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.218991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.218991 (E_RNA) where: Base-Base interactions energy: -222.088 where: short stacking energy: -94.732 Base-Backbone interact. energy: -0.001 local terms energy: -102.130099 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -27.972 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: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -226.214621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.214621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.214621 (E_RNA) where: Base-Base interactions energy: -155.415 where: short stacking energy: -76.394 Base-Backbone interact. energy: -0.187 local terms energy: -70.612813 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -14.157 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -12.067 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: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -223.158038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.158038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.158038 (E_RNA) where: Base-Base interactions energy: -146.157 where: short stacking energy: -58.230 Base-Backbone interact. energy: -1.249 local terms energy: -75.751989 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -15.764 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -13.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -109.453954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.453954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.453954 (E_RNA) where: Base-Base interactions energy: -42.520 where: short stacking energy: -40.220 Base-Backbone interact. energy: -0.148 local terms energy: -66.785692 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -1.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -124.799357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.799357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.799357 (E_RNA) where: Base-Base interactions energy: -62.224 where: short stacking energy: -37.700 Base-Backbone interact. energy: 0.362 local terms energy: -62.937290 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -13.065 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -2.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -93.424018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.424018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.424018 (E_RNA) where: Base-Base interactions energy: -34.192 where: short stacking energy: -31.227 Base-Backbone interact. energy: -0.288 local terms energy: -58.944115 where: bonds (distance) C4'-P energy: -9.403 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -1.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -91.506613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.506613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.506613 (E_RNA) where: Base-Base interactions energy: -32.468 where: short stacking energy: -28.680 Base-Backbone interact. energy: -0.230 local terms energy: -58.807872 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -12.937 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -1.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -340.584802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.584802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.584802 (E_RNA) where: Base-Base interactions energy: -240.677 where: short stacking energy: -98.275 Base-Backbone interact. energy: 1.622 local terms energy: -101.529763 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -27.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -329.328869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.328869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.328869 (E_RNA) where: Base-Base interactions energy: -229.991 where: short stacking energy: -97.886 Base-Backbone interact. energy: -0.018 local terms energy: -99.319565 where: bonds (distance) C4'-P energy: -15.888 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -29.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -325.403945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.403945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.403945 (E_RNA) where: Base-Base interactions energy: -232.605 where: short stacking energy: -93.406 Base-Backbone interact. energy: -0.305 local terms energy: -92.494677 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -17.611 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -27.234 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: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -308.171993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.171993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.171993 (E_RNA) where: Base-Base interactions energy: -219.001 where: short stacking energy: -87.250 Base-Backbone interact. energy: -0.271 local terms energy: -88.900465 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -16.873 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -22.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -238.410520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.410520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.410520 (E_RNA) where: Base-Base interactions energy: -153.815 where: short stacking energy: -87.906 Base-Backbone interact. energy: -0.091 local terms energy: -84.504629 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -14.036 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -22.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -237.448744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.448744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.448744 (E_RNA) where: Base-Base interactions energy: -153.790 where: short stacking energy: -67.416 Base-Backbone interact. energy: -0.120 local terms energy: -83.538996 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -13.869 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -21.354 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: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -118.165778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.165778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.165778 (E_RNA) where: Base-Base interactions energy: -50.194 where: short stacking energy: -43.681 Base-Backbone interact. energy: -0.126 local terms energy: -67.845535 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -14.006 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -6.082 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: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -113.516238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.516238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.516238 (E_RNA) where: Base-Base interactions energy: -57.999 where: short stacking energy: -36.907 Base-Backbone interact. energy: -0.401 local terms energy: -55.116735 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -16.015 flat angles C4'-P-C4' energy: -9.883 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -1.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -101.728311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.728311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.728311 (E_RNA) where: Base-Base interactions energy: -50.403 where: short stacking energy: -30.613 Base-Backbone interact. energy: -0.479 local terms energy: -50.846837 where: bonds (distance) C4'-P energy: -11.362 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -12.046 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -0.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -94.014974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.014974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.014974 (E_RNA) where: Base-Base interactions energy: -29.643 where: short stacking energy: -21.658 Base-Backbone interact. energy: -0.332 local terms energy: -64.039403 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -12.994 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: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -332.070981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.070981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.070981 (E_RNA) where: Base-Base interactions energy: -227.976 where: short stacking energy: -101.303 Base-Backbone interact. energy: -0.005 local terms energy: -104.089541 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -26.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -326.684149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.684149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.684149 (E_RNA) where: Base-Base interactions energy: -237.228 where: short stacking energy: -87.736 Base-Backbone interact. energy: -0.014 local terms energy: -89.442030 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -14.159 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -24.663 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: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -319.525329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.525329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.525329 (E_RNA) where: Base-Base interactions energy: -215.682 where: short stacking energy: -90.170 Base-Backbone interact. energy: -0.001 local terms energy: -103.842921 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -29.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -312.800586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.800586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.800586 (E_RNA) where: Base-Base interactions energy: -219.288 where: short stacking energy: -88.305 Base-Backbone interact. energy: -0.486 local terms energy: -93.026155 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -24.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -240.338231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.338231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.338231 (E_RNA) where: Base-Base interactions energy: -152.597 where: short stacking energy: -82.383 Base-Backbone interact. energy: -0.131 local terms energy: -87.610501 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -16.535 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -24.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -244.964296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.964296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.964296 (E_RNA) where: Base-Base interactions energy: -158.664 where: short stacking energy: -75.155 Base-Backbone interact. energy: -0.232 local terms energy: -86.068319 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -12.554 tors. eta vs tors. theta energy: -21.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -112.369064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.369064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.369064 (E_RNA) where: Base-Base interactions energy: -45.397 where: short stacking energy: -45.397 Base-Backbone interact. energy: -0.113 local terms energy: -66.859324 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -5.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -124.133970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.133970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.133970 (E_RNA) where: Base-Base interactions energy: -55.060 where: short stacking energy: -51.337 Base-Backbone interact. energy: 0.263 local terms energy: -69.336820 where: bonds (distance) C4'-P energy: -11.192 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -6.690 tors. eta vs tors. theta energy: -10.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -103.362711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.362711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.362711 (E_RNA) where: Base-Base interactions energy: -33.847 where: short stacking energy: -33.847 Base-Backbone interact. energy: 1.483 local terms energy: -70.999140 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -17.878 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -7.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -104.984517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.984517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.984517 (E_RNA) where: Base-Base interactions energy: -47.830 where: short stacking energy: -32.893 Base-Backbone interact. energy: 0.070 local terms energy: -57.224833 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -12.485 flat angles P-C4'-P energy: -7.089 tors. eta vs tors. theta energy: -1.941 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: 3 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -332.095396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.095396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.095396 (E_RNA) where: Base-Base interactions energy: -234.043 where: short stacking energy: -93.005 Base-Backbone interact. energy: -0.100 local terms energy: -97.952812 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -25.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -331.749513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.749513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.749513 (E_RNA) where: Base-Base interactions energy: -226.052 where: short stacking energy: -97.930 Base-Backbone interact. energy: -0.656 local terms energy: -105.041499 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -31.242 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: 3, replica: 8 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -325.863416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.863416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.863416 (E_RNA) where: Base-Base interactions energy: -220.875 where: short stacking energy: -98.584 Base-Backbone interact. energy: -0.599 local terms energy: -104.389034 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -7.193 tors. eta vs tors. theta energy: -30.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -307.654704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.654704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.654704 (E_RNA) where: Base-Base interactions energy: -219.701 where: short stacking energy: -90.965 Base-Backbone interact. energy: -0.051 local terms energy: -87.902453 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -14.165 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -12.653 tors. eta vs tors. theta energy: -25.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -241.106703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.106703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.106703 (E_RNA) where: Base-Base interactions energy: -150.184 where: short stacking energy: -79.162 Base-Backbone interact. energy: -0.009 local terms energy: -90.912989 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -14.321 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -24.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -232.657759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.657759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.657759 (E_RNA) where: Base-Base interactions energy: -152.157 where: short stacking energy: -78.454 Base-Backbone interact. energy: -0.006 local terms energy: -80.493974 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -17.448 flat angles P-C4'-P energy: -4.520 tors. eta vs tors. theta energy: -19.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -118.386093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.386093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.386093 (E_RNA) where: Base-Base interactions energy: -50.861 where: short stacking energy: -41.860 Base-Backbone interact. energy: -0.746 local terms energy: -66.778631 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -6.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -115.993298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.993298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.993298 (E_RNA) where: Base-Base interactions energy: -45.136 where: short stacking energy: -39.342 Base-Backbone interact. energy: 0.238 local terms energy: -71.094456 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -13.479 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: -8.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -91.132925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.132925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.132925 (E_RNA) where: Base-Base interactions energy: -39.769 where: short stacking energy: -28.013 Base-Backbone interact. energy: -0.463 local terms energy: -50.900946 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -18.017 flat angles C4'-P-C4' energy: -12.890 flat angles P-C4'-P energy: -4.262 tors. eta vs tors. theta energy: -1.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -89.740526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.740526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.740526 (E_RNA) where: Base-Base interactions energy: -28.448 where: short stacking energy: -21.025 Base-Backbone interact. energy: -1.451 local terms energy: -59.841547 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -0.886 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: 57 Temperature: 0.900000 Total energy: -339.581600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.581600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.581600 (E_RNA) where: Base-Base interactions energy: -241.192 where: short stacking energy: -94.493 Base-Backbone interact. energy: -0.100 local terms energy: -98.289105 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -9.000 tors. eta vs tors. theta energy: -28.795 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: 8 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -329.938503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.938503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.938503 (E_RNA) where: Base-Base interactions energy: -229.974 where: short stacking energy: -98.113 Base-Backbone interact. energy: -0.019 local terms energy: -99.945834 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -23.305 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -25.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -314.777652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.777652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.777652 (E_RNA) where: Base-Base interactions energy: -226.000 where: short stacking energy: -93.420 Base-Backbone interact. energy: -0.001 local terms energy: -88.776451 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -24.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -321.187565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.187565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.187565 (E_RNA) where: Base-Base interactions energy: -232.686 where: short stacking energy: -86.946 Base-Backbone interact. energy: -0.147 local terms energy: -88.354612 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -13.802 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: 5, replica: 7 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -245.282187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.282187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.282187 (E_RNA) where: Base-Base interactions energy: -152.858 where: short stacking energy: -78.813 Base-Backbone interact. energy: -1.141 local terms energy: -91.283150 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -19.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -228.448206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.448206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.448206 (E_RNA) where: Base-Base interactions energy: -144.142 where: short stacking energy: -60.779 Base-Backbone interact. energy: -0.163 local terms energy: -84.143144 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -10.571 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: 7, replica: 6 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -115.776130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.776130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.776130 (E_RNA) where: Base-Base interactions energy: -53.066 where: short stacking energy: -47.186 Base-Backbone interact. energy: -0.859 local terms energy: -61.851438 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -13.333 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -9.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -101.120296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.120296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.120296 (E_RNA) where: Base-Base interactions energy: -40.967 where: short stacking energy: -28.745 Base-Backbone interact. energy: -0.188 local terms energy: -59.965683 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -8.343 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -4.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -99.907935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.907935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.907935 (E_RNA) where: Base-Base interactions energy: -41.820 where: short stacking energy: -35.159 Base-Backbone interact. energy: 0.571 local terms energy: -58.658582 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -4.556 tors. eta vs tors. theta energy: -2.540 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: 10, replica: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -90.122630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.122630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.122630 (E_RNA) where: Base-Base interactions energy: -41.070 where: short stacking energy: -35.621 Base-Backbone interact. energy: -0.238 local terms energy: -48.814667 where: bonds (distance) C4'-P energy: -9.073 bonds (distance) P-C4' energy: -15.053 flat angles C4'-P-C4' energy: -13.722 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -1.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -336.083234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.083234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.083234 (E_RNA) where: Base-Base interactions energy: -230.041 where: short stacking energy: -103.206 Base-Backbone interact. energy: -0.541 local terms energy: -105.501139 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -29.886 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: 8 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -326.768996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.768996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.768996 (E_RNA) where: Base-Base interactions energy: -228.496 where: short stacking energy: -95.983 Base-Backbone interact. energy: -0.000 local terms energy: -98.272541 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -24.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -314.190718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.190718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.190718 (E_RNA) where: Base-Base interactions energy: -222.601 where: short stacking energy: -91.731 Base-Backbone interact. energy: -0.007 local terms energy: -91.583515 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -14.210 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: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -303.461722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.461722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.461722 (E_RNA) where: Base-Base interactions energy: -218.721 where: short stacking energy: -78.169 Base-Backbone interact. energy: -0.163 local terms energy: -84.577859 where: bonds (distance) C4'-P energy: -12.051 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -21.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -242.374118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.374118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.374118 (E_RNA) where: Base-Base interactions energy: -159.059 where: short stacking energy: -75.437 Base-Backbone interact. energy: -0.327 local terms energy: -82.987635 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -16.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -229.412359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.412359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.412359 (E_RNA) where: Base-Base interactions energy: -147.287 where: short stacking energy: -66.883 Base-Backbone interact. energy: -0.896 local terms energy: -81.228841 where: bonds (distance) C4'-P energy: -13.992 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -17.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -127.930999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.930999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.930999 (E_RNA) where: Base-Base interactions energy: -75.958 where: short stacking energy: -43.199 Base-Backbone interact. energy: -0.364 local terms energy: -51.609206 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -12.430 flat angles C4'-P-C4' energy: -8.254 flat angles P-C4'-P energy: -10.171 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: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -101.846371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.846371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.846371 (E_RNA) where: Base-Base interactions energy: -35.537 where: short stacking energy: -35.537 Base-Backbone interact. energy: -0.035 local terms energy: -66.273998 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -6.457 tors. eta vs tors. theta energy: -5.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -140.457826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.457826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.457826 (E_RNA) where: Base-Base interactions energy: -85.266 where: short stacking energy: -35.176 Base-Backbone interact. energy: -0.859 local terms energy: -54.333058 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -12.847 flat angles P-C4'-P energy: -14.931 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: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -95.354033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.354033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.354033 (E_RNA) where: Base-Base interactions energy: -39.785 where: short stacking energy: -36.478 Base-Backbone interact. energy: -0.255 local terms energy: -55.314086 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -10.163 flat angles P-C4'-P energy: -7.884 tors. eta vs tors. theta energy: -5.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -329.081679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.081679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.081679 (E_RNA) where: Base-Base interactions energy: -225.079 where: short stacking energy: -94.147 Base-Backbone interact. energy: -0.001 local terms energy: -104.001234 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -28.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -322.472654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.472654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.472654 (E_RNA) where: Base-Base interactions energy: -226.476 where: short stacking energy: -97.809 Base-Backbone interact. energy: -0.282 local terms energy: -95.715084 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -18.710 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -25.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -313.485872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.485872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.485872 (E_RNA) where: Base-Base interactions energy: -211.439 where: short stacking energy: -88.273 Base-Backbone interact. energy: -0.070 local terms energy: -101.976700 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -15.677 tors. eta vs tors. theta energy: -27.231 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: 59 Temperature: 1.050000 Total energy: -310.842189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.842189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.842189 (E_RNA) where: Base-Base interactions energy: -213.650 where: short stacking energy: -92.559 Base-Backbone interact. energy: -0.641 local terms energy: -96.551023 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -27.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -229.643120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.643120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.643120 (E_RNA) where: Base-Base interactions energy: -144.967 where: short stacking energy: -74.265 Base-Backbone interact. energy: -3.272 local terms energy: -81.404774 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -18.832 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: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -134.458006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.458006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.458006 (E_RNA) where: Base-Base interactions energy: -76.836 where: short stacking energy: -49.157 Base-Backbone interact. energy: -0.203 local terms energy: -57.418845 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -10.952 flat angles C4'-P-C4' energy: -10.265 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -7.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -235.841376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.841376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.841376 (E_RNA) where: Base-Base interactions energy: -149.756 where: short stacking energy: -71.935 Base-Backbone interact. energy: -0.243 local terms energy: -85.842682 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -19.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -152.999846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.999846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.999846 (E_RNA) where: Base-Base interactions energy: -81.211 where: short stacking energy: -44.621 Base-Backbone interact. energy: -0.256 local terms energy: -71.532920 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -18.434 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -7.552 tors. eta vs tors. theta energy: -10.539 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: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -105.139426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.139426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.139426 (E_RNA) where: Base-Base interactions energy: -41.282 where: short stacking energy: -43.630 Base-Backbone interact. energy: -0.927 local terms energy: -62.929898 where: bonds (distance) C4'-P energy: -9.091 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -13.493 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -13.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -86.736329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.736329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.736329 (E_RNA) where: Base-Base interactions energy: -24.851 where: short stacking energy: -18.590 Base-Backbone interact. energy: 0.404 local terms energy: -62.289456 where: bonds (distance) C4'-P energy: -12.003 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -9.417 tors. eta vs tors. theta energy: -1.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -336.070579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.070579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.070579 (E_RNA) where: Base-Base interactions energy: -234.220 where: short stacking energy: -101.073 Base-Backbone interact. energy: -0.007 local terms energy: -101.844351 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: -26.887 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: 8 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -329.321333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.321333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.321333 (E_RNA) where: Base-Base interactions energy: -230.983 where: short stacking energy: -97.734 Base-Backbone interact. energy: 0.272 local terms energy: -98.610557 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -25.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -314.921747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.921747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.921747 (E_RNA) where: Base-Base interactions energy: -217.271 where: short stacking energy: -86.305 Base-Backbone interact. energy: -0.097 local terms energy: -97.553750 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -23.946 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: 10 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -321.893463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.893463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.893463 (E_RNA) where: Base-Base interactions energy: -220.519 where: short stacking energy: -94.285 Base-Backbone interact. energy: -0.101 local terms energy: -101.273699 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -24.979 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: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -225.536169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.536169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.536169 (E_RNA) where: Base-Base interactions energy: -150.740 where: short stacking energy: -68.467 Base-Backbone interact. energy: -0.356 local terms energy: -74.440275 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -12.100 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -16.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -131.767160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.767160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.767160 (E_RNA) where: Base-Base interactions energy: -60.806 where: short stacking energy: -40.966 Base-Backbone interact. energy: -0.131 local terms energy: -70.829317 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -7.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -213.625538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.625538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.625538 (E_RNA) where: Base-Base interactions energy: -129.453 where: short stacking energy: -62.210 Base-Backbone interact. energy: -0.038 local terms energy: -84.134030 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -10.696 tors. eta vs tors. theta energy: -15.655 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: 60 Temperature: 1.250000 Total energy: -128.454500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.454500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.454500 (E_RNA) where: Base-Base interactions energy: -76.796 where: short stacking energy: -39.032 Base-Backbone interact. energy: -0.397 local terms energy: -51.261638 where: bonds (distance) C4'-P energy: -7.947 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -10.273 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -2.919 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: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -92.985125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.985125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.985125 (E_RNA) where: Base-Base interactions energy: -33.212 where: short stacking energy: -30.673 Base-Backbone interact. energy: -0.241 local terms energy: -59.532083 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -13.663 flat angles P-C4'-P energy: -6.530 tors. eta vs tors. theta energy: -2.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -106.370487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.370487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.370487 (E_RNA) where: Base-Base interactions energy: -48.890 where: short stacking energy: -34.232 Base-Backbone interact. energy: -0.432 local terms energy: -57.047880 where: bonds (distance) C4'-P energy: -6.694 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -5.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -328.305650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.305650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.305650 (E_RNA) where: Base-Base interactions energy: -228.935 where: short stacking energy: -96.300 Base-Backbone interact. energy: -0.078 local terms energy: -99.292253 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -28.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -332.998585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.998585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.998585 (E_RNA) where: Base-Base interactions energy: -231.179 where: short stacking energy: -99.056 Base-Backbone interact. energy: -2.992 local terms energy: -98.827967 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -29.142 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: 2 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -320.472704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.472704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.472704 (E_RNA) where: Base-Base interactions energy: -221.140 where: short stacking energy: -104.305 Base-Backbone interact. energy: -0.017 local terms energy: -99.316045 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -32.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -320.847164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.847164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.847164 (E_RNA) where: Base-Base interactions energy: -227.524 where: short stacking energy: -88.956 Base-Backbone interact. energy: -0.271 local terms energy: -93.051873 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -22.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -220.358909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.358909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.358909 (E_RNA) where: Base-Base interactions energy: -141.329 where: short stacking energy: -60.359 Base-Backbone interact. energy: -0.386 local terms energy: -78.643445 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -10.135 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: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -237.129091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.129091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.129091 (E_RNA) where: Base-Base interactions energy: -147.812 where: short stacking energy: -84.784 Base-Backbone interact. energy: 1.097 local terms energy: -90.414250 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -23.876 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: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -109.528044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.528044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.528044 (E_RNA) where: Base-Base interactions energy: -44.986 where: short stacking energy: -42.619 Base-Backbone interact. energy: -0.165 local terms energy: -64.377113 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -17.901 flat angles P-C4'-P energy: -6.470 tors. eta vs tors. theta energy: -0.828 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: 61 Temperature: 1.250000 Total energy: -111.161342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.161342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.161342 (E_RNA) where: Base-Base interactions energy: -34.643 where: short stacking energy: -32.389 Base-Backbone interact. energy: -0.088 local terms energy: -76.430291 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -10.326 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -12.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -99.990108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.990108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.990108 (E_RNA) where: Base-Base interactions energy: -44.397 where: short stacking energy: -43.127 Base-Backbone interact. energy: 0.836 local terms energy: -56.428722 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -7.075 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: 10, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -93.756046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.756046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.756046 (E_RNA) where: Base-Base interactions energy: -36.137 where: short stacking energy: -15.386 Base-Backbone interact. energy: -0.407 local terms energy: -57.211505 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -8.484 tors. eta vs tors. theta energy: 5.920 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: 62 Temperature: 0.900000 Total energy: -328.546647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.546647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.546647 (E_RNA) where: Base-Base interactions energy: -224.410 where: short stacking energy: -94.798 Base-Backbone interact. energy: -0.773 local terms energy: -103.363734 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -29.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -330.977093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.977093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.977093 (E_RNA) where: Base-Base interactions energy: -231.241 where: short stacking energy: -95.291 Base-Backbone interact. energy: -0.018 local terms energy: -99.717932 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -27.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -321.110224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.110224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.110224 (E_RNA) where: Base-Base interactions energy: -219.675 where: short stacking energy: -99.158 Base-Backbone interact. energy: -0.196 local terms energy: -101.239433 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -26.901 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: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -318.760998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.760998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.760998 (E_RNA) where: Base-Base interactions energy: -227.053 where: short stacking energy: -96.806 Base-Backbone interact. energy: -0.005 local terms energy: -91.703079 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -26.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -250.324755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.324755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.324755 (E_RNA) where: Base-Base interactions energy: -173.015 where: short stacking energy: -69.070 Base-Backbone interact. energy: -0.072 local terms energy: -77.237779 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -11.970 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: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -227.639900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.639900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.639900 (E_RNA) where: Base-Base interactions energy: -143.960 where: short stacking energy: -67.944 Base-Backbone interact. energy: -0.479 local terms energy: -83.200552 where: bonds (distance) C4'-P energy: -14.411 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -17.546 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -18.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -112.061090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.061090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.061090 (E_RNA) where: Base-Base interactions energy: -44.463 where: short stacking energy: -38.322 Base-Backbone interact. energy: 0.387 local terms energy: -67.984890 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -15.176 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -9.031 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: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -102.599948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.599948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.599948 (E_RNA) where: Base-Base interactions energy: -38.747 where: short stacking energy: -29.533 Base-Backbone interact. energy: -0.262 local terms energy: -63.591615 where: bonds (distance) C4'-P energy: -12.633 bonds (distance) P-C4' energy: -13.273 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -5.398 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: 9, replica: 1 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -94.621851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.621851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.621851 (E_RNA) where: Base-Base interactions energy: -36.376 where: short stacking energy: -29.439 Base-Backbone interact. energy: 0.195 local terms energy: -58.440582 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -3.364 tors. eta vs tors. theta energy: -0.644 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: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -100.799898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.799898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.799898 (E_RNA) where: Base-Base interactions energy: -52.467 where: short stacking energy: -29.440 Base-Backbone interact. energy: -1.408 local terms energy: -46.924759 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -2.613 tors. eta vs tors. theta energy: 3.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -333.308380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.308380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.308380 (E_RNA) where: Base-Base interactions energy: -229.728 where: short stacking energy: -99.646 Base-Backbone interact. energy: -0.003 local terms energy: -103.577820 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -26.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -327.828088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.828088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.828088 (E_RNA) where: Base-Base interactions energy: -229.880 where: short stacking energy: -95.307 Base-Backbone interact. energy: -0.001 local terms energy: -97.946960 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -28.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -326.318401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.318401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.318401 (E_RNA) where: Base-Base interactions energy: -226.231 where: short stacking energy: -94.933 Base-Backbone interact. energy: -0.004 local terms energy: -100.083565 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -24.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -315.601534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.601534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.601534 (E_RNA) where: Base-Base interactions energy: -213.441 where: short stacking energy: -92.363 Base-Backbone interact. energy: -0.287 local terms energy: -101.873093 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -25.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -233.865097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.865097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.865097 (E_RNA) where: Base-Base interactions energy: -152.139 where: short stacking energy: -70.247 Base-Backbone interact. energy: -0.062 local terms energy: -81.663588 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -17.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -222.497059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.497059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.497059 (E_RNA) where: Base-Base interactions energy: -147.469 where: short stacking energy: -73.771 Base-Backbone interact. energy: 2.699 local terms energy: -77.727661 where: bonds (distance) C4'-P energy: -14.827 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -13.475 flat angles P-C4'-P energy: -10.737 tors. eta vs tors. theta energy: -18.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -115.229484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.229484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.229484 (E_RNA) where: Base-Base interactions energy: -45.288 where: short stacking energy: -45.123 Base-Backbone interact. energy: -0.024 local terms energy: -69.917562 where: bonds (distance) C4'-P energy: -16.347 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -4.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -102.344635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.344635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.344635 (E_RNA) where: Base-Base interactions energy: -42.944 where: short stacking energy: -21.429 Base-Backbone interact. energy: -0.318 local terms energy: -59.082773 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -4.090 tors. eta vs tors. theta energy: -1.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -107.660116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.660116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.660116 (E_RNA) where: Base-Base interactions energy: -38.170 where: short stacking energy: -39.643 Base-Backbone interact. energy: -0.212 local terms energy: -69.278140 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -15.665 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -6.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -102.538737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.538737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.538737 (E_RNA) where: Base-Base interactions energy: -46.553 where: short stacking energy: -25.066 Base-Backbone interact. energy: -0.054 local terms energy: -55.931944 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -10.553 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -1.318 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: 2 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -325.958500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.958500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.958500 (E_RNA) where: Base-Base interactions energy: -229.042 where: short stacking energy: -89.608 Base-Backbone interact. energy: -0.007 local terms energy: -96.909270 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -22.970 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: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -324.274973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.274973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.274973 (E_RNA) where: Base-Base interactions energy: -225.931 where: short stacking energy: -89.942 Base-Backbone interact. energy: -0.058 local terms energy: -98.286551 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -28.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -332.593488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.593488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.593488 (E_RNA) where: Base-Base interactions energy: -234.047 where: short stacking energy: -92.567 Base-Backbone interact. energy: -0.182 local terms energy: -98.364652 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -27.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -321.793596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.793596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.793596 (E_RNA) where: Base-Base interactions energy: -230.332 where: short stacking energy: -99.266 Base-Backbone interact. energy: -0.504 local terms energy: -90.957276 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -15.871 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -29.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -248.411274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.411274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.411274 (E_RNA) where: Base-Base interactions energy: -157.722 where: short stacking energy: -91.820 Base-Backbone interact. energy: -0.080 local terms energy: -90.609221 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -18.743 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -24.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -215.375245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.375245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.375245 (E_RNA) where: Base-Base interactions energy: -148.141 where: short stacking energy: -62.627 Base-Backbone interact. energy: 0.235 local terms energy: -67.469739 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: -8.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -117.205263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.205263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.205263 (E_RNA) where: Base-Base interactions energy: -49.798 where: short stacking energy: -47.574 Base-Backbone interact. energy: -0.106 local terms energy: -67.300988 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -13.807 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -5.489 tors. eta vs tors. theta energy: -9.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -119.214478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.214478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.214478 (E_RNA) where: Base-Base interactions energy: -59.325 where: short stacking energy: -38.912 Base-Backbone interact. energy: -0.170 local terms energy: -59.719845 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -14.478 flat angles P-C4'-P energy: -8.182 tors. eta vs tors. theta energy: -3.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -98.199295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.199295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.199295 (E_RNA) where: Base-Base interactions energy: -42.603 where: short stacking energy: -24.371 Base-Backbone interact. energy: -1.321 local terms energy: -54.275002 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -11.750 flat angles C4'-P-C4' energy: -11.966 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: 1.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -92.975969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.975969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.975969 (E_RNA) where: Base-Base interactions energy: -42.955 where: short stacking energy: -33.286 Base-Backbone interact. energy: 0.705 local terms energy: -50.725965 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -14.738 flat angles C4'-P-C4' energy: -13.139 flat angles P-C4'-P energy: -2.575 tors. eta vs tors. theta energy: -1.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -335.033075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.033075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.033075 (E_RNA) where: Base-Base interactions energy: -232.833 where: short stacking energy: -98.786 Base-Backbone interact. energy: -0.259 local terms energy: -101.940752 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -14.103 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: 2, replica: 8 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -327.107930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.107930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.107930 (E_RNA) where: Base-Base interactions energy: -226.614 where: short stacking energy: -94.475 Base-Backbone interact. energy: -0.890 local terms energy: -99.604124 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -25.050 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: 10 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -318.577822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.577822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.577822 (E_RNA) where: Base-Base interactions energy: -228.488 where: short stacking energy: -85.648 Base-Backbone interact. energy: -0.171 local terms energy: -89.918907 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -23.369 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: 3 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -313.665086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.665086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.665086 (E_RNA) where: Base-Base interactions energy: -223.173 where: short stacking energy: -91.253 Base-Backbone interact. energy: -0.365 local terms energy: -90.126712 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -19.217 flat angles P-C4'-P energy: -12.874 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: 5, replica: 7 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -240.723211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.723211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.723211 (E_RNA) where: Base-Base interactions energy: -153.371 where: short stacking energy: -86.540 Base-Backbone interact. energy: -0.011 local terms energy: -87.340342 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -14.675 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -23.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -201.796701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.796701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.796701 (E_RNA) where: Base-Base interactions energy: -137.263 where: short stacking energy: -57.152 Base-Backbone interact. energy: -0.187 local terms energy: -64.347329 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -14.230 flat angles P-C4'-P energy: -5.684 tors. eta vs tors. theta energy: -11.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -101.030439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.030439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.030439 (E_RNA) where: Base-Base interactions energy: -45.258 where: short stacking energy: -29.161 Base-Backbone interact. energy: -0.363 local terms energy: -55.409931 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -13.622 flat angles P-C4'-P energy: -5.200 tors. eta vs tors. theta energy: -1.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -106.205155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.205155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.205155 (E_RNA) where: Base-Base interactions energy: -36.841 where: short stacking energy: -24.704 Base-Backbone interact. energy: -0.312 local terms energy: -69.052452 where: bonds (distance) C4'-P energy: -17.223 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -14.170 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: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -99.936428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.936428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.936428 (E_RNA) where: Base-Base interactions energy: -32.832 where: short stacking energy: -32.832 Base-Backbone interact. energy: 0.505 local terms energy: -67.609860 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -13.196 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -4.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -99.966875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.966875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.966875 (E_RNA) where: Base-Base interactions energy: -39.097 where: short stacking energy: -34.801 Base-Backbone interact. energy: 1.220 local terms energy: -62.089509 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -10.821 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -4.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -327.935591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.935591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.935591 (E_RNA) where: Base-Base interactions energy: -234.327 where: short stacking energy: -101.868 Base-Backbone interact. energy: -0.586 local terms energy: -93.022639 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -15.681 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -27.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -332.670056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.670056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.670056 (E_RNA) where: Base-Base interactions energy: -225.406 where: short stacking energy: -97.549 Base-Backbone interact. energy: -0.775 local terms energy: -106.489665 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -29.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -316.458323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.458323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.458323 (E_RNA) where: Base-Base interactions energy: -217.071 where: short stacking energy: -84.108 Base-Backbone interact. energy: 0.786 local terms energy: -100.173210 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -25.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -319.751392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.751392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.751392 (E_RNA) where: Base-Base interactions energy: -226.524 where: short stacking energy: -84.907 Base-Backbone interact. energy: -0.048 local terms energy: -93.179575 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -23.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -232.163530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.163530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.163530 (E_RNA) where: Base-Base interactions energy: -155.943 where: short stacking energy: -65.103 Base-Backbone interact. energy: -0.377 local terms energy: -75.843038 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -6.530 tors. eta vs tors. theta energy: -15.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -228.644638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.644638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.644638 (E_RNA) where: Base-Base interactions energy: -137.414 where: short stacking energy: -76.391 Base-Backbone interact. energy: -0.028 local terms energy: -91.202696 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -20.563 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: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -128.254658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.254658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.254658 (E_RNA) where: Base-Base interactions energy: -44.689 where: short stacking energy: -40.497 Base-Backbone interact. energy: -1.690 local terms energy: -81.874915 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -10.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -107.023885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.023885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.023885 (E_RNA) where: Base-Base interactions energy: -46.226 where: short stacking energy: -35.904 Base-Backbone interact. energy: -0.189 local terms energy: -60.608427 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -11.910 flat angles P-C4'-P energy: -5.900 tors. eta vs tors. theta energy: -3.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -106.704572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.704572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.704572 (E_RNA) where: Base-Base interactions energy: -40.477 where: short stacking energy: -40.477 Base-Backbone interact. energy: -0.032 local terms energy: -66.195627 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -15.613 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -6.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -101.701879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.701879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.701879 (E_RNA) where: Base-Base interactions energy: -40.374 where: short stacking energy: -27.287 Base-Backbone interact. energy: 1.340 local terms energy: -62.667235 where: bonds (distance) C4'-P energy: -12.104 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -13.814 flat angles P-C4'-P energy: -12.508 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: 67 Temperature: 0.900000 Total energy: -333.580996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.580996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.580996 (E_RNA) where: Base-Base interactions energy: -231.385 where: short stacking energy: -103.699 Base-Backbone interact. energy: -0.088 local terms energy: -102.108312 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -20.092 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -29.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -329.785588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.785588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.785588 (E_RNA) where: Base-Base interactions energy: -226.357 where: short stacking energy: -100.414 Base-Backbone interact. energy: -0.001 local terms energy: -103.426945 where: bonds (distance) C4'-P energy: -18.433 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -27.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -312.065275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.065275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.065275 (E_RNA) where: Base-Base interactions energy: -223.981 where: short stacking energy: -84.183 Base-Backbone interact. energy: -0.195 local terms energy: -87.889146 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -21.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -321.983271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.983271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.983271 (E_RNA) where: Base-Base interactions energy: -222.523 where: short stacking energy: -86.569 Base-Backbone interact. energy: -0.849 local terms energy: -98.611020 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -22.399 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: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -219.390291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.390291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.390291 (E_RNA) where: Base-Base interactions energy: -137.909 where: short stacking energy: -68.180 Base-Backbone interact. energy: -0.117 local terms energy: -81.364019 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -8.439 tors. eta vs tors. theta energy: -17.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -232.973356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.973356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.973356 (E_RNA) where: Base-Base interactions energy: -144.450 where: short stacking energy: -79.248 Base-Backbone interact. energy: -0.105 local terms energy: -88.418500 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -21.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -131.004067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.004067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.004067 (E_RNA) where: Base-Base interactions energy: -60.129 where: short stacking energy: -53.675 Base-Backbone interact. energy: -0.099 local terms energy: -70.776069 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -12.650 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -9.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -104.602689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.602689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.602689 (E_RNA) where: Base-Base interactions energy: -40.022 where: short stacking energy: -32.068 Base-Backbone interact. energy: -0.123 local terms energy: -64.457841 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: -0.770 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: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -118.239608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.239608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.239608 (E_RNA) where: Base-Base interactions energy: -40.489 where: short stacking energy: -40.489 Base-Backbone interact. energy: -0.880 local terms energy: -76.870779 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -18.431 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -2.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -96.777443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.777443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.777443 (E_RNA) where: Base-Base interactions energy: -44.681 where: short stacking energy: -24.177 Base-Backbone interact. energy: -0.371 local terms energy: -51.725117 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -14.264 flat angles P-C4'-P energy: -4.759 tors. eta vs tors. theta energy: 0.718 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: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -330.415072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.415072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.415072 (E_RNA) where: Base-Base interactions energy: -233.187 where: short stacking energy: -96.988 Base-Backbone interact. energy: -0.036 local terms energy: -97.192177 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -26.243 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: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -332.633086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.633086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.633086 (E_RNA) where: Base-Base interactions energy: -233.161 where: short stacking energy: -98.437 Base-Backbone interact. energy: -0.011 local terms energy: -99.460799 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -27.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -319.684240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.684240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.684240 (E_RNA) where: Base-Base interactions energy: -224.597 where: short stacking energy: -89.291 Base-Backbone interact. energy: -0.042 local terms energy: -95.045632 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: -24.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -319.339811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.339811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.339811 (E_RNA) where: Base-Base interactions energy: -228.044 where: short stacking energy: -95.645 Base-Backbone interact. energy: -0.005 local terms energy: -91.290492 where: bonds (distance) C4'-P energy: -12.599 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -15.298 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: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -232.463187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.463187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.463187 (E_RNA) where: Base-Base interactions energy: -148.437 where: short stacking energy: -72.035 Base-Backbone interact. energy: -0.061 local terms energy: -83.965079 where: bonds (distance) C4'-P energy: -9.730 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -16.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -246.059972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.059972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.059972 (E_RNA) where: Base-Base interactions energy: -162.791 where: short stacking energy: -74.612 Base-Backbone interact. energy: -0.069 local terms energy: -83.199779 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -9.056 tors. eta vs tors. theta energy: -20.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -126.418199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.418199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.418199 (E_RNA) where: Base-Base interactions energy: -58.211 where: short stacking energy: -41.786 Base-Backbone interact. energy: -0.141 local terms energy: -68.066454 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -3.113 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: 8, replica: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -133.681166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.681166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.681166 (E_RNA) where: Base-Base interactions energy: -61.718 where: short stacking energy: -48.330 Base-Backbone interact. energy: 0.881 local terms energy: -72.844559 where: bonds (distance) C4'-P energy: -12.994 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -7.322 tors. eta vs tors. theta energy: -12.175 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: 68 Temperature: 1.300000 Total energy: -106.268735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.268735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.268735 (E_RNA) where: Base-Base interactions energy: -37.643 where: short stacking energy: -37.643 Base-Backbone interact. energy: -0.089 local terms energy: -68.536747 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -12.334 flat angles C4'-P-C4' energy: -16.656 flat angles P-C4'-P energy: -12.137 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: 10, replica: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -96.948524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.948524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.948524 (E_RNA) where: Base-Base interactions energy: -38.312 where: short stacking energy: -33.669 Base-Backbone interact. energy: -0.018 local terms energy: -58.617667 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -14.544 flat angles P-C4'-P energy: -4.349 tors. eta vs tors. theta energy: -1.094 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: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -338.015579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.015579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.015579 (E_RNA) where: Base-Base interactions energy: -235.825 where: short stacking energy: -99.870 Base-Backbone interact. energy: -0.012 local terms energy: -102.178686 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -28.807 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: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -331.800889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.800889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.800889 (E_RNA) where: Base-Base interactions energy: -231.396 where: short stacking energy: -101.231 Base-Backbone interact. energy: -0.594 local terms energy: -99.811206 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -22.166 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -26.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -307.164575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.164575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.164575 (E_RNA) where: Base-Base interactions energy: -216.837 where: short stacking energy: -86.191 Base-Backbone interact. energy: -0.058 local terms energy: -90.269556 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -25.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -330.135911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.135911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.135911 (E_RNA) where: Base-Base interactions energy: -225.743 where: short stacking energy: -95.566 Base-Backbone interact. energy: -0.299 local terms energy: -104.094045 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -29.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -248.126070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.126070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.126070 (E_RNA) where: Base-Base interactions energy: -161.398 where: short stacking energy: -75.610 Base-Backbone interact. energy: -0.106 local terms energy: -86.621601 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -10.218 tors. eta vs tors. theta energy: -18.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -233.468729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.468729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.468729 (E_RNA) where: Base-Base interactions energy: -152.321 where: short stacking energy: -68.541 Base-Backbone interact. energy: -0.707 local terms energy: -80.440786 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -18.013 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -5.421 tors. eta vs tors. theta energy: -22.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -154.422251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.422251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.422251 (E_RNA) where: Base-Base interactions energy: -93.207 where: short stacking energy: -40.583 Base-Backbone interact. energy: -0.223 local terms energy: -60.992106 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -13.769 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -8.772 tors. eta vs tors. theta energy: -6.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -106.288808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.288808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.288808 (E_RNA) where: Base-Base interactions energy: -43.130 where: short stacking energy: -38.385 Base-Backbone interact. energy: -0.055 local terms energy: -63.103550 where: bonds (distance) C4'-P energy: -13.370 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -6.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -123.706707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.706707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.706707 (E_RNA) where: Base-Base interactions energy: -50.977 where: short stacking energy: -44.595 Base-Backbone interact. energy: -0.505 local terms energy: -72.225042 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -11.283 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: 10, replica: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -93.927619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.927619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.927619 (E_RNA) where: Base-Base interactions energy: -41.449 where: short stacking energy: -35.257 Base-Backbone interact. energy: -0.146 local terms energy: -52.332719 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -7.763 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: 0.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -333.133641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.133641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.133641 (E_RNA) where: Base-Base interactions energy: -225.613 where: short stacking energy: -93.175 Base-Backbone interact. energy: -0.003 local terms energy: -107.516770 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -29.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -325.416147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.416147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.416147 (E_RNA) where: Base-Base interactions energy: -225.031 where: short stacking energy: -92.358 Base-Backbone interact. energy: -0.723 local terms energy: -99.661909 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -27.603 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: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -317.799038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.799038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.799038 (E_RNA) where: Base-Base interactions energy: -222.415 where: short stacking energy: -96.000 Base-Backbone interact. energy: -0.455 local terms energy: -94.929104 where: bonds (distance) C4'-P energy: -17.069 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -18.257 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -27.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -316.706477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.706477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.706477 (E_RNA) where: Base-Base interactions energy: -207.536 where: short stacking energy: -94.492 Base-Backbone interact. energy: -0.929 local terms energy: -108.241032 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -28.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -254.391733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.391733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.391733 (E_RNA) where: Base-Base interactions energy: -160.333 where: short stacking energy: -76.074 Base-Backbone interact. energy: -0.047 local terms energy: -94.012724 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -21.925 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: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -216.428572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.428572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.428572 (E_RNA) where: Base-Base interactions energy: -143.814 where: short stacking energy: -62.883 Base-Backbone interact. energy: -0.097 local terms energy: -72.517640 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -19.648 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -8.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -114.914331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.914331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.914331 (E_RNA) where: Base-Base interactions energy: -46.197 where: short stacking energy: -45.483 Base-Backbone interact. energy: -0.998 local terms energy: -67.719161 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -10.969 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -7.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -139.929435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.929435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.929435 (E_RNA) where: Base-Base interactions energy: -76.422 where: short stacking energy: -41.950 Base-Backbone interact. energy: -0.032 local terms energy: -63.474615 where: bonds (distance) C4'-P energy: -10.707 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -13.059 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: -9.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -98.355009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.355009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.355009 (E_RNA) where: Base-Base interactions energy: -35.244 where: short stacking energy: -33.122 Base-Backbone interact. energy: -0.142 local terms energy: -62.968275 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -11.508 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -5.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -86.122374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.122374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.122374 (E_RNA) where: Base-Base interactions energy: -38.954 where: short stacking energy: -38.954 Base-Backbone interact. energy: 1.186 local terms energy: -48.355151 where: bonds (distance) C4'-P energy: -11.930 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -1.558 tors. eta vs tors. theta energy: -4.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -329.473959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.473959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.473959 (E_RNA) where: Base-Base interactions energy: -227.103 where: short stacking energy: -99.005 Base-Backbone interact. energy: -0.002 local terms energy: -102.369523 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -21.976 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -28.375 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: 71 Temperature: 0.950000 Total energy: -324.280800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.280800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.280800 (E_RNA) where: Base-Base interactions energy: -223.106 where: short stacking energy: -89.887 Base-Backbone interact. energy: -0.369 local terms energy: -100.806166 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -26.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -312.581366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.581366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.581366 (E_RNA) where: Base-Base interactions energy: -214.706 where: short stacking energy: -94.669 Base-Backbone interact. energy: -0.090 local terms energy: -97.785616 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -25.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -305.168000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.168000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.168000 (E_RNA) where: Base-Base interactions energy: -210.766 where: short stacking energy: -89.520 Base-Backbone interact. energy: -0.863 local terms energy: -93.539078 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -14.845 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -26.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -239.820487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.820487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.820487 (E_RNA) where: Base-Base interactions energy: -150.454 where: short stacking energy: -77.562 Base-Backbone interact. energy: 0.848 local terms energy: -90.215198 where: bonds (distance) C4'-P energy: -16.033 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -10.838 tors. eta vs tors. theta energy: -26.108 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: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -228.951467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.951467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.951467 (E_RNA) where: Base-Base interactions energy: -147.240 where: short stacking energy: -68.758 Base-Backbone interact. energy: -0.837 local terms energy: -80.874991 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -9.388 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: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -127.686375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.686375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.686375 (E_RNA) where: Base-Base interactions energy: -62.213 where: short stacking energy: -54.808 Base-Backbone interact. energy: -0.154 local terms energy: -65.319299 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -16.704 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -8.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -104.447023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.447023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.447023 (E_RNA) where: Base-Base interactions energy: -36.365 where: short stacking energy: -31.481 Base-Backbone interact. energy: -0.202 local terms energy: -67.879785 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -4.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -106.045372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.045372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.045372 (E_RNA) where: Base-Base interactions energy: -43.457 where: short stacking energy: -42.343 Base-Backbone interact. energy: 1.836 local terms energy: -64.424579 where: bonds (distance) C4'-P energy: -11.718 bonds (distance) P-C4' energy: -19.532 flat angles C4'-P-C4' energy: -13.628 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -6.713 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: 4 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -93.144750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.144750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.144750 (E_RNA) where: Base-Base interactions energy: -23.750 where: short stacking energy: -23.750 Base-Backbone interact. energy: -0.098 local terms energy: -69.296474 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -4.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -324.776995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.776995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.776995 (E_RNA) where: Base-Base interactions energy: -222.573 where: short stacking energy: -90.050 Base-Backbone interact. energy: -0.003 local terms energy: -102.201503 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -30.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -321.037359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.037359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.037359 (E_RNA) where: Base-Base interactions energy: -223.282 where: short stacking energy: -97.136 Base-Backbone interact. energy: -0.006 local terms energy: -97.749056 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -29.995 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: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -318.241899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.241899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.241899 (E_RNA) where: Base-Base interactions energy: -220.209 where: short stacking energy: -95.337 Base-Backbone interact. energy: -0.014 local terms energy: -98.018855 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -30.058 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: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -314.330149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.330149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.330149 (E_RNA) where: Base-Base interactions energy: -220.812 where: short stacking energy: -94.459 Base-Backbone interact. energy: 1.033 local terms energy: -94.551504 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -24.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -231.561663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.561663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.561663 (E_RNA) where: Base-Base interactions energy: -152.567 where: short stacking energy: -72.319 Base-Backbone interact. energy: 0.204 local terms energy: -79.198940 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -8.025 tors. eta vs tors. theta energy: -14.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -229.347705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.347705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.347705 (E_RNA) where: Base-Base interactions energy: -145.024 where: short stacking energy: -71.388 Base-Backbone interact. energy: -0.263 local terms energy: -84.060562 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -14.930 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -20.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -114.659602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.659602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.659602 (E_RNA) where: Base-Base interactions energy: -40.873 where: short stacking energy: -36.745 Base-Backbone interact. energy: 0.990 local terms energy: -74.776550 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -10.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -104.845612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.845612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.845612 (E_RNA) where: Base-Base interactions energy: -45.254 where: short stacking energy: -44.070 Base-Backbone interact. energy: -0.292 local terms energy: -59.299613 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -8.915 tors. eta vs tors. theta energy: -4.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -116.002376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.002376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.002376 (E_RNA) where: Base-Base interactions energy: -54.828 where: short stacking energy: -43.464 Base-Backbone interact. energy: 0.282 local terms energy: -61.456613 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -12.087 flat angles P-C4'-P energy: -7.653 tors. eta vs tors. theta energy: -6.142 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: 72 Temperature: 1.350000 Total energy: -93.718551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.718551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.718551 (E_RNA) where: Base-Base interactions energy: -33.060 where: short stacking energy: -33.060 Base-Backbone interact. energy: 1.136 local terms energy: -61.794783 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -4.924 tors. eta vs tors. theta energy: -9.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -336.930713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.930713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.930713 (E_RNA) where: Base-Base interactions energy: -238.911 where: short stacking energy: -101.574 Base-Backbone interact. energy: -0.868 local terms energy: -97.151216 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -30.327 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: 8 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -326.693748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.693748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.693748 (E_RNA) where: Base-Base interactions energy: -225.467 where: short stacking energy: -97.110 Base-Backbone interact. energy: -0.173 local terms energy: -101.054241 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -28.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -328.870614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.870614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.870614 (E_RNA) where: Base-Base interactions energy: -228.945 where: short stacking energy: -94.089 Base-Backbone interact. energy: -0.623 local terms energy: -99.303169 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -29.733 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: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -312.222977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.222977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.222977 (E_RNA) where: Base-Base interactions energy: -212.774 where: short stacking energy: -92.266 Base-Backbone interact. energy: -0.021 local terms energy: -99.428170 where: bonds (distance) C4'-P energy: -13.786 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -28.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -220.690706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.690706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.690706 (E_RNA) where: Base-Base interactions energy: -136.064 where: short stacking energy: -65.812 Base-Backbone interact. energy: 2.180 local terms energy: -86.806133 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -14.960 flat angles C4'-P-C4' energy: -18.445 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -17.517 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: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -229.937420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.937420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.937420 (E_RNA) where: Base-Base interactions energy: -146.589 where: short stacking energy: -71.110 Base-Backbone interact. energy: -0.043 local terms energy: -83.305289 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -2.403 tors. eta vs tors. theta energy: -25.489 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: 73 Temperature: 1.200000 Total energy: -132.588548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.588548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.588548 (E_RNA) where: Base-Base interactions energy: -75.467 where: short stacking energy: -44.752 Base-Backbone interact. energy: 0.051 local terms energy: -57.172365 where: bonds (distance) C4'-P energy: -10.404 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -11.100 flat angles P-C4'-P energy: -7.901 tors. eta vs tors. theta energy: -6.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -115.574048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.574048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.574048 (E_RNA) where: Base-Base interactions energy: -52.708 where: short stacking energy: -38.332 Base-Backbone interact. energy: -0.137 local terms energy: -62.728739 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -13.767 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -4.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -122.430638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.430638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.430638 (E_RNA) where: Base-Base interactions energy: -53.424 where: short stacking energy: -21.789 Base-Backbone interact. energy: -1.020 local terms energy: -67.987443 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -15.646 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -4.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -97.608392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.608392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.608392 (E_RNA) where: Base-Base interactions energy: -34.628 where: short stacking energy: -33.519 Base-Backbone interact. energy: 0.392 local terms energy: -63.372350 where: bonds (distance) C4'-P energy: -11.775 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -1.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -328.403334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.403334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.403334 (E_RNA) where: Base-Base interactions energy: -228.296 where: short stacking energy: -91.625 Base-Backbone interact. energy: -0.041 local terms energy: -100.066865 where: bonds (distance) C4'-P energy: -18.470 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -23.156 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: 74 Temperature: 0.950000 Total energy: -315.792618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.792618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.792618 (E_RNA) where: Base-Base interactions energy: -222.471 where: short stacking energy: -94.082 Base-Backbone interact. energy: 0.282 local terms energy: -93.603774 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -15.211 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -312.952330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.952330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.952330 (E_RNA) where: Base-Base interactions energy: -219.764 where: short stacking energy: -82.297 Base-Backbone interact. energy: -0.357 local terms energy: -92.831360 where: bonds (distance) C4'-P energy: -16.614 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -26.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -327.452779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.452779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.452779 (E_RNA) where: Base-Base interactions energy: -222.965 where: short stacking energy: -98.653 Base-Backbone interact. energy: -0.533 local terms energy: -103.955050 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -28.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -241.904648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.904648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.904648 (E_RNA) where: Base-Base interactions energy: -147.001 where: short stacking energy: -81.159 Base-Backbone interact. energy: -0.003 local terms energy: -94.901066 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -24.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -231.498844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.498844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.498844 (E_RNA) where: Base-Base interactions energy: -143.773 where: short stacking energy: -67.974 Base-Backbone interact. energy: -0.041 local terms energy: -87.685477 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -22.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -109.991396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.991396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.991396 (E_RNA) where: Base-Base interactions energy: -41.187 where: short stacking energy: -19.175 Base-Backbone interact. energy: -0.273 local terms energy: -68.531041 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: 0.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -230.014011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.014011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.014011 (E_RNA) where: Base-Base interactions energy: -160.416 where: short stacking energy: -60.618 Base-Backbone interact. energy: 1.177 local terms energy: -70.774854 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -15.186 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -10.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -100.099293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.099293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.099293 (E_RNA) where: Base-Base interactions energy: -37.314 where: short stacking energy: -35.940 Base-Backbone interact. energy: -0.751 local terms energy: -62.034353 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -10.899 tors. eta vs tors. theta energy: -3.039 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: 6 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -100.476895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.476895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.476895 (E_RNA) where: Base-Base interactions energy: -46.298 where: short stacking energy: -31.531 Base-Backbone interact. energy: -1.298 local terms energy: -52.880503 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -10.917 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -6.593 tors. eta vs tors. theta energy: -2.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -330.665502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.665502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.665502 (E_RNA) where: Base-Base interactions energy: -240.078 where: short stacking energy: -90.365 Base-Backbone interact. energy: -0.730 local terms energy: -89.858088 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -16.981 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -21.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -318.376678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.376678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.376678 (E_RNA) where: Base-Base interactions energy: -218.594 where: short stacking energy: -95.282 Base-Backbone interact. energy: -0.020 local terms energy: -99.763358 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -17.379 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -30.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -319.400746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.400746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.400746 (E_RNA) where: Base-Base interactions energy: -213.736 where: short stacking energy: -92.815 Base-Backbone interact. energy: -0.356 local terms energy: -105.309155 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -25.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -309.787447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.787447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.787447 (E_RNA) where: Base-Base interactions energy: -213.759 where: short stacking energy: -92.686 Base-Backbone interact. energy: -0.081 local terms energy: -95.947565 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -18.188 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -26.248 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: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -226.062765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.062765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.062765 (E_RNA) where: Base-Base interactions energy: -141.312 where: short stacking energy: -67.489 Base-Backbone interact. energy: -0.718 local terms energy: -84.032175 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -17.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -231.664589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.664589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.664589 (E_RNA) where: Base-Base interactions energy: -142.141 where: short stacking energy: -60.274 Base-Backbone interact. energy: 0.822 local terms energy: -90.345692 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -12.810 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: 7, replica: 5 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -119.696287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.696287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.696287 (E_RNA) where: Base-Base interactions energy: -60.994 where: short stacking energy: -55.301 Base-Backbone interact. energy: -1.153 local terms energy: -57.548807 where: bonds (distance) C4'-P energy: -8.242 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -6.091 tors. eta vs tors. theta energy: -8.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -284.613644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.613644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.613644 (E_RNA) where: Base-Base interactions energy: -208.668 where: short stacking energy: -79.194 Base-Backbone interact. energy: -0.150 local terms energy: -75.795052 where: bonds (distance) C4'-P energy: -9.999 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -5.153 tors. eta vs tors. theta energy: -22.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -101.186975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.186975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.186975 (E_RNA) where: Base-Base interactions energy: -25.391 where: short stacking energy: -25.691 Base-Backbone interact. energy: -0.018 local terms energy: -75.777927 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -2.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -94.988559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.988559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.988559 (E_RNA) where: Base-Base interactions energy: -40.985 where: short stacking energy: -31.598 Base-Backbone interact. energy: 0.455 local terms energy: -54.459014 where: bonds (distance) C4'-P energy: -13.041 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -14.242 flat angles P-C4'-P energy: -8.055 tors. eta vs tors. theta energy: -3.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -328.160150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.160150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.160150 (E_RNA) where: Base-Base interactions energy: -229.576 where: short stacking energy: -87.667 Base-Backbone interact. energy: -0.008 local terms energy: -98.576591 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -21.237 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: 2, replica: 8 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -322.219557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.219557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.219557 (E_RNA) where: Base-Base interactions energy: -226.762 where: short stacking energy: -89.312 Base-Backbone interact. energy: -0.220 local terms energy: -95.238109 where: bonds (distance) C4'-P energy: -13.860 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -23.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -329.706534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.706534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.706534 (E_RNA) where: Base-Base interactions energy: -229.590 where: short stacking energy: -96.049 Base-Backbone interact. energy: -0.241 local terms energy: -99.875484 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -27.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -318.597580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.597580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.597580 (E_RNA) where: Base-Base interactions energy: -223.709 where: short stacking energy: -96.664 Base-Backbone interact. energy: -0.003 local terms energy: -94.886257 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -27.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -251.705067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.705067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.705067 (E_RNA) where: Base-Base interactions energy: -165.821 where: short stacking energy: -78.474 Base-Backbone interact. energy: -0.224 local terms energy: -85.659789 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -16.331 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -20.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -226.736943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.736943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.736943 (E_RNA) where: Base-Base interactions energy: -140.963 where: short stacking energy: -62.773 Base-Backbone interact. energy: -0.176 local terms energy: -85.597667 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -17.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -292.510122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.510122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.510122 (E_RNA) where: Base-Base interactions energy: -202.889 where: short stacking energy: -76.675 Base-Backbone interact. energy: -0.122 local terms energy: -89.499529 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -22.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -147.420242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.420242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.420242 (E_RNA) where: Base-Base interactions energy: -80.611 where: short stacking energy: -36.414 Base-Backbone interact. energy: 0.074 local terms energy: -66.882864 where: bonds (distance) C4'-P energy: -9.334 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -18.078 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -7.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -100.754975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.754975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.754975 (E_RNA) where: Base-Base interactions energy: -39.054 where: short stacking energy: -30.523 Base-Backbone interact. energy: -0.045 local terms energy: -61.656057 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -7.148 tors. eta vs tors. theta energy: -2.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -91.744587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.744587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.744587 (E_RNA) where: Base-Base interactions energy: -34.828 where: short stacking energy: -34.828 Base-Backbone interact. energy: -0.056 local terms energy: -56.860464 where: bonds (distance) C4'-P energy: -9.257 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -16.771 flat angles P-C4'-P energy: -6.625 tors. eta vs tors. theta energy: -2.704 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: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -326.088794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.088794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.088794 (E_RNA) where: Base-Base interactions energy: -228.140 where: short stacking energy: -89.804 Base-Backbone interact. energy: -1.623 local terms energy: -96.325606 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -23.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -329.927614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.927614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.927614 (E_RNA) where: Base-Base interactions energy: -223.977 where: short stacking energy: -91.337 Base-Backbone interact. energy: -0.001 local terms energy: -105.949078 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -28.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -312.204376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.204376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.204376 (E_RNA) where: Base-Base interactions energy: -219.770 where: short stacking energy: -94.285 Base-Backbone interact. energy: -0.018 local terms energy: -92.416176 where: bonds (distance) C4'-P energy: -17.360 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -29.628 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: 2 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -311.681049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.681049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.681049 (E_RNA) where: Base-Base interactions energy: -223.736 where: short stacking energy: -90.645 Base-Backbone interact. energy: 4.114 local terms energy: -92.058697 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -26.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -244.337435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.337435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.337435 (E_RNA) where: Base-Base interactions energy: -158.546 where: short stacking energy: -71.363 Base-Backbone interact. energy: -0.483 local terms energy: -85.308749 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -20.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -300.816621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.816621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.816621 (E_RNA) where: Base-Base interactions energy: -213.630 where: short stacking energy: -80.312 Base-Backbone interact. energy: -0.057 local terms energy: -87.130007 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -22.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -217.765709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.765709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.765709 (E_RNA) where: Base-Base interactions energy: -136.437 where: short stacking energy: -68.105 Base-Backbone interact. energy: 0.176 local terms energy: -81.504316 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -14.947 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -21.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -181.801743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.801743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.801743 (E_RNA) where: Base-Base interactions energy: -104.723 where: short stacking energy: -61.090 Base-Backbone interact. energy: -0.127 local terms energy: -76.951397 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -18.734 flat angles C4'-P-C4' energy: -12.568 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -17.696 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: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -93.309651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.309651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.309651 (E_RNA) where: Base-Base interactions energy: -38.012 where: short stacking energy: -35.364 Base-Backbone interact. energy: -0.623 local terms energy: -54.674616 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -7.234 flat angles P-C4'-P energy: -9.976 tors. eta vs tors. theta energy: -7.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -84.294228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.294228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.294228 (E_RNA) where: Base-Base interactions energy: -35.880 where: short stacking energy: -25.565 Base-Backbone interact. energy: -0.350 local terms energy: -48.064233 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -11.652 flat angles C4'-P-C4' energy: -12.411 flat angles P-C4'-P energy: -6.950 tors. eta vs tors. theta energy: -0.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -331.927091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.927091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.927091 (E_RNA) where: Base-Base interactions energy: -225.917 where: short stacking energy: -102.000 Base-Backbone interact. energy: -0.000 local terms energy: -106.009806 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -28.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -317.877482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.877482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.877482 (E_RNA) where: Base-Base interactions energy: -222.070 where: short stacking energy: -81.933 Base-Backbone interact. energy: -1.189 local terms energy: -94.618193 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -23.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -313.013255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.013255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.013255 (E_RNA) where: Base-Base interactions energy: -214.322 where: short stacking energy: -97.250 Base-Backbone interact. energy: -0.030 local terms energy: -98.661180 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -13.257 tors. eta vs tors. theta energy: -26.759 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: 78 Temperature: 1.050000 Total energy: -319.238112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.238112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.238112 (E_RNA) where: Base-Base interactions energy: -218.717 where: short stacking energy: -96.022 Base-Backbone interact. energy: -0.003 local terms energy: -100.517637 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -25.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -309.494898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.494898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.494898 (E_RNA) where: Base-Base interactions energy: -214.677 where: short stacking energy: -89.784 Base-Backbone interact. energy: -0.338 local terms energy: -94.479253 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -25.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -238.226698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.226698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.226698 (E_RNA) where: Base-Base interactions energy: -151.561 where: short stacking energy: -67.094 Base-Backbone interact. energy: -0.024 local terms energy: -86.642085 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -20.363 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: -20.071 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: 5 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -190.971000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.971000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.971000 (E_RNA) where: Base-Base interactions energy: -109.303 where: short stacking energy: -55.395 Base-Backbone interact. energy: -0.037 local terms energy: -81.630433 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -17.113 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: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -202.924841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.924841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.924841 (E_RNA) where: Base-Base interactions energy: -122.075 where: short stacking energy: -58.260 Base-Backbone interact. energy: 0.957 local terms energy: -81.806855 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -17.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -105.261639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.261639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.261639 (E_RNA) where: Base-Base interactions energy: -49.235 where: short stacking energy: -26.706 Base-Backbone interact. energy: -0.088 local terms energy: -55.938691 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -16.414 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -12.803 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: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -93.276009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.276009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.276009 (E_RNA) where: Base-Base interactions energy: -29.234 where: short stacking energy: -27.583 Base-Backbone interact. energy: -0.082 local terms energy: -63.960601 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -6.033 tors. eta vs tors. theta energy: -4.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -332.226220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.226220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.226220 (E_RNA) where: Base-Base interactions energy: -233.904 where: short stacking energy: -96.754 Base-Backbone interact. energy: -0.456 local terms energy: -97.866697 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -29.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -325.059752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.059752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.059752 (E_RNA) where: Base-Base interactions energy: -225.937 where: short stacking energy: -99.870 Base-Backbone interact. energy: -0.001 local terms energy: -99.121945 where: bonds (distance) C4'-P energy: -11.900 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -30.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -324.081806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.081806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.081806 (E_RNA) where: Base-Base interactions energy: -229.247 where: short stacking energy: -93.175 Base-Backbone interact. energy: -0.467 local terms energy: -94.367887 where: bonds (distance) C4'-P energy: -13.914 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -25.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -313.835717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.835717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.835717 (E_RNA) where: Base-Base interactions energy: -217.881 where: short stacking energy: -86.030 Base-Backbone interact. energy: -0.216 local terms energy: -95.738521 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -21.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -312.488278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.488278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.488278 (E_RNA) where: Base-Base interactions energy: -218.446 where: short stacking energy: -91.253 Base-Backbone interact. energy: -0.003 local terms energy: -94.039279 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -26.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -219.964615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.964615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.964615 (E_RNA) where: Base-Base interactions energy: -135.797 where: short stacking energy: -57.768 Base-Backbone interact. energy: -0.227 local terms energy: -83.940631 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -17.603 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: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -177.580850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.580850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.580850 (E_RNA) where: Base-Base interactions energy: -111.318 where: short stacking energy: -60.680 Base-Backbone interact. energy: -0.025 local terms energy: -66.237761 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -13.981 flat angles C4'-P-C4' energy: -9.809 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -13.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -200.213641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.213641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.213641 (E_RNA) where: Base-Base interactions energy: -124.460 where: short stacking energy: -55.178 Base-Backbone interact. energy: -0.300 local terms energy: -75.453513 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -12.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -114.134200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.134200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.134200 (E_RNA) where: Base-Base interactions energy: -49.824 where: short stacking energy: -35.364 Base-Backbone interact. energy: 2.547 local terms energy: -66.857345 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: -1.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -100.009734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.009734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.009734 (E_RNA) where: Base-Base interactions energy: -37.006 where: short stacking energy: -32.684 Base-Backbone interact. energy: -0.328 local terms energy: -62.676079 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -13.704 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: 0.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -327.395944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.395944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.395944 (E_RNA) where: Base-Base interactions energy: -227.190 where: short stacking energy: -90.329 Base-Backbone interact. energy: -0.850 local terms energy: -99.355594 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -26.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -328.305962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.305962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.305962 (E_RNA) where: Base-Base interactions energy: -233.009 where: short stacking energy: -94.894 Base-Backbone interact. energy: -0.371 local terms energy: -94.925604 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -24.872 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: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -327.711651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.711651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.711651 (E_RNA) where: Base-Base interactions energy: -235.027 where: short stacking energy: -89.238 Base-Backbone interact. energy: -0.405 local terms energy: -92.279519 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -22.318 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: 1 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -301.626843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.626843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.626843 (E_RNA) where: Base-Base interactions energy: -217.201 where: short stacking energy: -86.506 Base-Backbone interact. energy: -0.152 local terms energy: -84.274176 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -22.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -311.355611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.355611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.355611 (E_RNA) where: Base-Base interactions energy: -218.749 where: short stacking energy: -96.144 Base-Backbone interact. energy: -0.010 local terms energy: -92.596676 where: bonds (distance) C4'-P energy: -10.969 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -29.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -210.744313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.744313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.744313 (E_RNA) where: Base-Base interactions energy: -131.902 where: short stacking energy: -62.022 Base-Backbone interact. energy: -0.264 local terms energy: -78.578203 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -17.603 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -14.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -161.538382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.538382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.538382 (E_RNA) where: Base-Base interactions energy: -92.344 where: short stacking energy: -51.952 Base-Backbone interact. energy: -0.015 local terms energy: -69.178978 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -17.116 flat angles P-C4'-P energy: -12.661 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: 8, replica: 5 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -226.916265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.916265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.916265 (E_RNA) where: Base-Base interactions energy: -159.981 where: short stacking energy: -69.402 Base-Backbone interact. energy: -0.687 local terms energy: -66.247615 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -10.492 flat angles C4'-P-C4' energy: -12.045 flat angles P-C4'-P energy: -7.475 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: 9, replica: 4 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -111.918493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.918493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.918493 (E_RNA) where: Base-Base interactions energy: -45.299 where: short stacking energy: -28.346 Base-Backbone interact. energy: -0.790 local terms energy: -65.829035 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -12.369 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -5.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -89.490231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.490231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.490231 (E_RNA) where: Base-Base interactions energy: -30.006 where: short stacking energy: -26.845 Base-Backbone interact. energy: -0.455 local terms energy: -59.029224 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -11.980 flat angles P-C4'-P energy: -9.148 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: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -330.599084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.599084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.599084 (E_RNA) where: Base-Base interactions energy: -223.425 where: short stacking energy: -94.767 Base-Backbone interact. energy: -0.106 local terms energy: -107.067466 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -29.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -329.339088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.339088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.339088 (E_RNA) where: Base-Base interactions energy: -236.498 where: short stacking energy: -89.865 Base-Backbone interact. energy: -0.002 local terms energy: -92.839466 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -14.122 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -26.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -324.676477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.676477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.676477 (E_RNA) where: Base-Base interactions energy: -234.023 where: short stacking energy: -85.123 Base-Backbone interact. energy: 0.232 local terms energy: -90.885885 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -22.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -310.674755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.674755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.674755 (E_RNA) where: Base-Base interactions energy: -211.406 where: short stacking energy: -85.516 Base-Backbone interact. energy: -0.002 local terms energy: -99.266922 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -27.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -300.365695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.365695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.365695 (E_RNA) where: Base-Base interactions energy: -214.408 where: short stacking energy: -82.463 Base-Backbone interact. energy: -0.125 local terms energy: -85.832554 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -22.593 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: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -225.861079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.861079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.861079 (E_RNA) where: Base-Base interactions energy: -141.503 where: short stacking energy: -63.968 Base-Backbone interact. energy: -0.236 local terms energy: -84.121934 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -12.703 tors. eta vs tors. theta energy: -13.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -173.184609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.184609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.184609 (E_RNA) where: Base-Base interactions energy: -100.772 where: short stacking energy: -61.599 Base-Backbone interact. energy: -0.163 local terms energy: -72.249434 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -13.975 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -6.307 tors. eta vs tors. theta energy: -15.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -286.544499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.544499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.544499 (E_RNA) where: Base-Base interactions energy: -202.907 where: short stacking energy: -88.611 Base-Backbone interact. energy: -0.127 local terms energy: -83.510516 where: bonds (distance) C4'-P energy: -14.169 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -15.397 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -20.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -109.354866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.354866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.354866 (E_RNA) where: Base-Base interactions energy: -54.364 where: short stacking energy: -32.042 Base-Backbone interact. energy: -0.169 local terms energy: -54.822523 where: bonds (distance) C4'-P energy: -10.820 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -15.304 flat angles P-C4'-P energy: -12.782 tors. eta vs tors. theta energy: 0.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -94.798913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.798913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.798913 (E_RNA) where: Base-Base interactions energy: -30.397 where: short stacking energy: -28.966 Base-Backbone interact. energy: -0.165 local terms energy: -64.236908 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -12.966 flat angles P-C4'-P energy: -15.009 tors. eta vs tors. theta energy: 0.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -324.548964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.548964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.548964 (E_RNA) where: Base-Base interactions energy: -223.476 where: short stacking energy: -96.813 Base-Backbone interact. energy: -0.005 local terms energy: -101.068238 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -26.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -332.776250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.776250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.776250 (E_RNA) where: Base-Base interactions energy: -230.197 where: short stacking energy: -96.465 Base-Backbone interact. energy: -0.001 local terms energy: -102.577486 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -28.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -324.050387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.050387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.050387 (E_RNA) where: Base-Base interactions energy: -228.416 where: short stacking energy: -83.751 Base-Backbone interact. energy: -0.278 local terms energy: -95.357259 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -26.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -309.431245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.431245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.431245 (E_RNA) where: Base-Base interactions energy: -214.136 where: short stacking energy: -86.541 Base-Backbone interact. energy: -0.003 local terms energy: -95.292277 where: bonds (distance) C4'-P energy: -16.251 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -23.509 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: 5, replica: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -287.680868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.680868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.680868 (E_RNA) where: Base-Base interactions energy: -200.879 where: short stacking energy: -82.158 Base-Backbone interact. energy: -1.796 local terms energy: -85.005699 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -20.322 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: 9 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -216.561168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.561168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.561168 (E_RNA) where: Base-Base interactions energy: -134.224 where: short stacking energy: -58.943 Base-Backbone interact. energy: 0.533 local terms energy: -82.870642 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -11.369 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: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -286.026563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.026563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.026563 (E_RNA) where: Base-Base interactions energy: -201.449 where: short stacking energy: -88.373 Base-Backbone interact. energy: -0.042 local terms energy: -84.535470 where: bonds (distance) C4'-P energy: -12.629 bonds (distance) P-C4' energy: -13.941 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -22.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -162.416964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.416964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.416964 (E_RNA) where: Base-Base interactions energy: -93.456 where: short stacking energy: -50.290 Base-Backbone interact. energy: -0.305 local terms energy: -68.655277 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -11.300 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -11.930 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: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -118.663255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.663255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.663255 (E_RNA) where: Base-Base interactions energy: -61.892 where: short stacking energy: -26.305 Base-Backbone interact. energy: -0.100 local terms energy: -56.671512 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -3.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -99.658965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.658965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.658965 (E_RNA) where: Base-Base interactions energy: -43.808 where: short stacking energy: -34.943 Base-Backbone interact. energy: -0.177 local terms energy: -55.673930 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -5.212 tors. eta vs tors. theta energy: -0.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -324.227424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.227424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.227424 (E_RNA) where: Base-Base interactions energy: -233.122 where: short stacking energy: -96.828 Base-Backbone interact. energy: -0.130 local terms energy: -90.975204 where: bonds (distance) C4'-P energy: -11.454 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -21.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -331.010013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.010013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.010013 (E_RNA) where: Base-Base interactions energy: -231.743 where: short stacking energy: -97.637 Base-Backbone interact. energy: -0.001 local terms energy: -99.266739 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -26.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -310.232172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.232172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.232172 (E_RNA) where: Base-Base interactions energy: -216.555 where: short stacking energy: -96.568 Base-Backbone interact. energy: -0.070 local terms energy: -93.607571 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -26.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -314.890173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.890173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.890173 (E_RNA) where: Base-Base interactions energy: -220.553 where: short stacking energy: -88.911 Base-Backbone interact. energy: -0.106 local terms energy: -94.230419 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -25.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -303.566014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.566014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.566014 (E_RNA) where: Base-Base interactions energy: -212.906 where: short stacking energy: -83.662 Base-Backbone interact. energy: -0.049 local terms energy: -90.611189 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -10.129 tors. eta vs tors. theta energy: -25.870 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: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -281.023949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.023949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.023949 (E_RNA) where: Base-Base interactions energy: -196.594 where: short stacking energy: -82.510 Base-Backbone interact. energy: 1.512 local terms energy: -85.941207 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -20.443 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: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -198.529157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.529157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.529157 (E_RNA) where: Base-Base interactions energy: -130.450 where: short stacking energy: -51.166 Base-Backbone interact. energy: -0.229 local terms energy: -67.849705 where: bonds (distance) C4'-P energy: -13.271 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -6.831 tors. eta vs tors. theta energy: -14.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -151.017056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.017056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.017056 (E_RNA) where: Base-Base interactions energy: -86.827 where: short stacking energy: -48.051 Base-Backbone interact. energy: 1.067 local terms energy: -65.256922 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -10.038 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -5.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -123.961222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.961222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.961222 (E_RNA) where: Base-Base interactions energy: -58.029 where: short stacking energy: -42.308 Base-Backbone interact. energy: -0.560 local terms energy: -65.371407 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -6.061 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: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -105.070488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.070488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.070488 (E_RNA) where: Base-Base interactions energy: -41.251 where: short stacking energy: -41.251 Base-Backbone interact. energy: -0.065 local terms energy: -63.754577 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -14.382 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -4.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -331.176065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.176065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.176065 (E_RNA) where: Base-Base interactions energy: -226.934 where: short stacking energy: -95.102 Base-Backbone interact. energy: -0.067 local terms energy: -104.174745 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -26.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -326.554785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.554785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.554785 (E_RNA) where: Base-Base interactions energy: -223.514 where: short stacking energy: -96.865 Base-Backbone interact. energy: -0.100 local terms energy: -102.940529 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -29.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -322.397944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.397944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.397944 (E_RNA) where: Base-Base interactions energy: -221.594 where: short stacking energy: -98.986 Base-Backbone interact. energy: -1.083 local terms energy: -99.720689 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -28.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -315.077700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.077700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.077700 (E_RNA) where: Base-Base interactions energy: -226.650 where: short stacking energy: -93.880 Base-Backbone interact. energy: -0.116 local terms energy: -88.311081 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -11.621 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -24.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -317.352828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.352828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.352828 (E_RNA) where: Base-Base interactions energy: -228.945 where: short stacking energy: -96.986 Base-Backbone interact. energy: 0.383 local terms energy: -88.790797 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -24.300 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: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -254.630936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.630936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.630936 (E_RNA) where: Base-Base interactions energy: -176.321 where: short stacking energy: -71.780 Base-Backbone interact. energy: -0.036 local terms energy: -78.274246 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -15.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -207.711751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.711751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.711751 (E_RNA) where: Base-Base interactions energy: -129.046 where: short stacking energy: -57.611 Base-Backbone interact. energy: -0.281 local terms energy: -78.384138 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -16.174 flat angles C4'-P-C4' energy: -18.554 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -12.116 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: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -166.063113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.063113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.063113 (E_RNA) where: Base-Base interactions energy: -101.208 where: short stacking energy: -56.092 Base-Backbone interact. energy: 1.969 local terms energy: -66.824162 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -13.002 flat angles P-C4'-P energy: -7.343 tors. eta vs tors. theta energy: -11.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -99.239171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.239171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.239171 (E_RNA) where: Base-Base interactions energy: -38.588 where: short stacking energy: -38.287 Base-Backbone interact. energy: 0.312 local terms energy: -60.963865 where: bonds (distance) C4'-P energy: -18.038 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -11.440 flat angles P-C4'-P energy: -6.331 tors. eta vs tors. theta energy: -5.340 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: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -90.798760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.798760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.798760 (E_RNA) where: Base-Base interactions energy: -34.797 where: short stacking energy: -23.438 Base-Backbone interact. energy: -0.233 local terms energy: -55.769314 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -16.271 flat angles C4'-P-C4' energy: -11.170 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -2.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -338.017536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.017536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.017536 (E_RNA) where: Base-Base interactions energy: -240.441 where: short stacking energy: -97.120 Base-Backbone interact. energy: -0.109 local terms energy: -97.467063 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -26.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -326.404399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.404399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.404399 (E_RNA) where: Base-Base interactions energy: -229.999 where: short stacking energy: -91.020 Base-Backbone interact. energy: -0.144 local terms energy: -96.261520 where: bonds (distance) C4'-P energy: -16.761 bonds (distance) P-C4' energy: -18.802 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -25.354 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: 3 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -328.952482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.952482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.952482 (E_RNA) where: Base-Base interactions energy: -229.656 where: short stacking energy: -91.000 Base-Backbone interact. energy: -0.018 local terms energy: -99.278431 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -13.456 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -27.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -313.952226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.952226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.952226 (E_RNA) where: Base-Base interactions energy: -220.608 where: short stacking energy: -91.152 Base-Backbone interact. energy: -0.103 local terms energy: -93.241975 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -10.581 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -24.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -303.223930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.223930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.223930 (E_RNA) where: Base-Base interactions energy: -203.674 where: short stacking energy: -88.997 Base-Backbone interact. energy: -0.615 local terms energy: -98.934571 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -26.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -209.392083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.392083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.392083 (E_RNA) where: Base-Base interactions energy: -137.081 where: short stacking energy: -61.337 Base-Backbone interact. energy: -0.198 local terms energy: -72.113190 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -12.180 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -15.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -261.058165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.058165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.058165 (E_RNA) where: Base-Base interactions energy: -174.883 where: short stacking energy: -83.014 Base-Backbone interact. energy: 0.193 local terms energy: -86.368022 where: bonds (distance) C4'-P energy: -16.437 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -21.838 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: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -151.588951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.588951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.588951 (E_RNA) where: Base-Base interactions energy: -79.951 where: short stacking energy: -37.579 Base-Backbone interact. energy: -0.293 local terms energy: -71.344811 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -9.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -94.814830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.814830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.814830 (E_RNA) where: Base-Base interactions energy: -34.844 where: short stacking energy: -34.844 Base-Backbone interact. energy: -0.115 local terms energy: -59.856585 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -11.797 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -5.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -87.966179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.966179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.966179 (E_RNA) where: Base-Base interactions energy: -27.529 where: short stacking energy: -26.143 Base-Backbone interact. energy: 0.204 local terms energy: -60.641068 where: bonds (distance) C4'-P energy: -13.132 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -12.245 tors. eta vs tors. theta energy: -1.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -331.278275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.278275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.278275 (E_RNA) where: Base-Base interactions energy: -226.734 where: short stacking energy: -90.182 Base-Backbone interact. energy: -0.004 local terms energy: -104.539769 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -20.235 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -26.738 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: 86 Temperature: 0.950000 Total energy: -322.448588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.448588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.448588 (E_RNA) where: Base-Base interactions energy: -220.792 where: short stacking energy: -97.364 Base-Backbone interact. energy: -0.841 local terms energy: -100.815737 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -20.300 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -27.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -321.067252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.067252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.067252 (E_RNA) where: Base-Base interactions energy: -225.857 where: short stacking energy: -97.985 Base-Backbone interact. energy: -0.334 local terms energy: -94.876658 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -15.577 flat angles C4'-P-C4' energy: -20.263 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -30.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -315.174126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.174126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.174126 (E_RNA) where: Base-Base interactions energy: -219.655 where: short stacking energy: -104.187 Base-Backbone interact. energy: -0.069 local terms energy: -95.449913 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -16.331 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -29.490 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: 2 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -304.960600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.960600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.960600 (E_RNA) where: Base-Base interactions energy: -212.059 where: short stacking energy: -88.415 Base-Backbone interact. energy: -0.180 local terms energy: -92.722175 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -227.003828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.003828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.003828 (E_RNA) where: Base-Base interactions energy: -146.782 where: short stacking energy: -72.447 Base-Backbone interact. energy: -0.215 local terms energy: -80.006853 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -13.472 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -16.346 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: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -195.920829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.920829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.920829 (E_RNA) where: Base-Base interactions energy: -115.984 where: short stacking energy: -65.866 Base-Backbone interact. energy: -0.127 local terms energy: -79.810224 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -15.876 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -17.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -279.773180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.773180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.773180 (E_RNA) where: Base-Base interactions energy: -183.726 where: short stacking energy: -79.374 Base-Backbone interact. energy: -0.083 local terms energy: -95.964269 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -22.095 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: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -132.972016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.972016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.972016 (E_RNA) where: Base-Base interactions energy: -68.479 where: short stacking energy: -38.855 Base-Backbone interact. energy: 1.051 local terms energy: -65.544261 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -3.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -87.494428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.494428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.494428 (E_RNA) where: Base-Base interactions energy: -25.861 where: short stacking energy: -24.516 Base-Backbone interact. energy: -0.099 local terms energy: -61.533876 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -7.645 tors. eta vs tors. theta energy: -3.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -334.371003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.371003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.371003 (E_RNA) where: Base-Base interactions energy: -239.761 where: short stacking energy: -96.732 Base-Backbone interact. energy: 0.501 local terms energy: -95.110651 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -28.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -324.858370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.858370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.858370 (E_RNA) where: Base-Base interactions energy: -225.322 where: short stacking energy: -94.769 Base-Backbone interact. energy: -0.688 local terms energy: -98.847823 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -24.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -318.515664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.515664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.515664 (E_RNA) where: Base-Base interactions energy: -221.656 where: short stacking energy: -96.842 Base-Backbone interact. energy: -0.043 local terms energy: -96.816838 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -13.000 tors. eta vs tors. theta energy: -27.630 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: 2 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -318.337907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.337907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.337907 (E_RNA) where: Base-Base interactions energy: -223.415 where: short stacking energy: -94.442 Base-Backbone interact. energy: -0.077 local terms energy: -94.845816 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -16.287 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: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -310.819057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.819057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.819057 (E_RNA) where: Base-Base interactions energy: -214.426 where: short stacking energy: -90.622 Base-Backbone interact. energy: -0.161 local terms energy: -96.232139 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -25.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -183.363837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.363837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.363837 (E_RNA) where: Base-Base interactions energy: -106.686 where: short stacking energy: -47.030 Base-Backbone interact. energy: -0.135 local terms energy: -76.542605 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -8.940 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -18.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -210.510004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.510004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.510004 (E_RNA) where: Base-Base interactions energy: -131.503 where: short stacking energy: -59.576 Base-Backbone interact. energy: -0.204 local terms energy: -78.803047 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -13.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -292.954747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.954747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.954747 (E_RNA) where: Base-Base interactions energy: -201.640 where: short stacking energy: -81.249 Base-Backbone interact. energy: 0.533 local terms energy: -91.846952 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -19.644 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -27.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -99.686375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.686375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.686375 (E_RNA) where: Base-Base interactions energy: -40.163 where: short stacking energy: -26.575 Base-Backbone interact. energy: 0.679 local terms energy: -60.202486 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -9.756 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: 0.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -93.453998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.453998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.453998 (E_RNA) where: Base-Base interactions energy: -42.386 where: short stacking energy: -33.614 Base-Backbone interact. energy: -0.627 local terms energy: -50.441647 where: bonds (distance) C4'-P energy: -14.420 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -12.187 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: 3.227 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: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -329.813782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.813782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.813782 (E_RNA) where: Base-Base interactions energy: -232.633 where: short stacking energy: -89.818 Base-Backbone interact. energy: -0.782 local terms energy: -96.399173 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -17.708 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -23.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -327.810118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.810118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.810118 (E_RNA) where: Base-Base interactions energy: -230.011 where: short stacking energy: -96.608 Base-Backbone interact. energy: -0.009 local terms energy: -97.789962 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -14.126 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: 3, replica: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -317.749811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.749811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.749811 (E_RNA) where: Base-Base interactions energy: -224.043 where: short stacking energy: -96.370 Base-Backbone interact. energy: -0.302 local terms energy: -93.404321 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -25.801 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: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -316.485296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.485296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.485296 (E_RNA) where: Base-Base interactions energy: -221.674 where: short stacking energy: -92.477 Base-Backbone interact. energy: -0.710 local terms energy: -94.100796 where: bonds (distance) C4'-P energy: -14.320 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -20.153 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -28.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -307.078485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.078485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.078485 (E_RNA) where: Base-Base interactions energy: -215.720 where: short stacking energy: -82.534 Base-Backbone interact. energy: -0.100 local terms energy: -91.258470 where: bonds (distance) C4'-P energy: -13.313 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -23.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -173.303985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.303985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.303985 (E_RNA) where: Base-Base interactions energy: -101.752 where: short stacking energy: -51.593 Base-Backbone interact. energy: -0.170 local terms energy: -71.382174 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -15.335 flat angles P-C4'-P energy: -8.364 tors. eta vs tors. theta energy: -8.027 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: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -295.258245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.258245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.258245 (E_RNA) where: Base-Base interactions energy: -213.305 where: short stacking energy: -84.389 Base-Backbone interact. energy: -0.684 local terms energy: -81.269398 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -11.307 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -20.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -217.032332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.032332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.032332 (E_RNA) where: Base-Base interactions energy: -142.228 where: short stacking energy: -63.328 Base-Backbone interact. energy: -0.263 local terms energy: -74.541441 where: bonds (distance) C4'-P energy: -12.561 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -6.652 tors. eta vs tors. theta energy: -15.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -108.469485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.469485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.469485 (E_RNA) where: Base-Base interactions energy: -50.014 where: short stacking energy: -36.877 Base-Backbone interact. energy: -0.799 local terms energy: -57.656641 where: bonds (distance) C4'-P energy: -12.192 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -14.943 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -0.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -95.116880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.116880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.116880 (E_RNA) where: Base-Base interactions energy: -28.803 where: short stacking energy: -27.086 Base-Backbone interact. energy: -0.266 local terms energy: -66.048657 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -18.027 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: 1.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -331.541866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.541866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.541866 (E_RNA) where: Base-Base interactions energy: -224.255 where: short stacking energy: -98.827 Base-Backbone interact. energy: -0.083 local terms energy: -107.204161 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -29.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -331.423507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.423507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.423507 (E_RNA) where: Base-Base interactions energy: -224.019 where: short stacking energy: -97.552 Base-Backbone interact. energy: -0.003 local terms energy: -107.401618 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -31.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -322.093075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.093075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.093075 (E_RNA) where: Base-Base interactions energy: -227.392 where: short stacking energy: -98.108 Base-Backbone interact. energy: 0.096 local terms energy: -94.797117 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -28.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -305.582362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.582362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.582362 (E_RNA) where: Base-Base interactions energy: -211.522 where: short stacking energy: -81.555 Base-Backbone interact. energy: -0.431 local terms energy: -93.629720 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -13.864 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: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -307.275845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.275845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.275845 (E_RNA) where: Base-Base interactions energy: -213.265 where: short stacking energy: -93.187 Base-Backbone interact. energy: -0.627 local terms energy: -93.384440 where: bonds (distance) C4'-P energy: -11.764 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -15.621 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: 6, replica: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -288.697370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.697370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.697370 (E_RNA) where: Base-Base interactions energy: -200.831 where: short stacking energy: -75.969 Base-Backbone interact. energy: -0.120 local terms energy: -87.746813 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -24.157 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: 7 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -207.306815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.306815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.306815 (E_RNA) where: Base-Base interactions energy: -132.326 where: short stacking energy: -63.377 Base-Backbone interact. energy: -0.515 local terms energy: -74.466284 where: bonds (distance) C4'-P energy: -18.769 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -6.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -116.655506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.655506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.655506 (E_RNA) where: Base-Base interactions energy: -53.479 where: short stacking energy: -51.729 Base-Backbone interact. energy: -0.025 local terms energy: -63.151348 where: bonds (distance) C4'-P energy: -11.973 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -6.897 tors. eta vs tors. theta energy: -8.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -213.979072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.979072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.979072 (E_RNA) where: Base-Base interactions energy: -133.004 where: short stacking energy: -62.277 Base-Backbone interact. energy: -0.440 local terms energy: -80.534404 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -12.167 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -16.249 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: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -87.021182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.021182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.021182 (E_RNA) where: Base-Base interactions energy: -26.076 where: short stacking energy: -26.076 Base-Backbone interact. energy: -0.078 local terms energy: -60.866350 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -13.727 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -0.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -329.955099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.955099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.955099 (E_RNA) where: Base-Base interactions energy: -229.526 where: short stacking energy: -87.174 Base-Backbone interact. energy: -0.021 local terms energy: -100.407979 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -21.609 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -25.337 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: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -331.414446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.414446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.414446 (E_RNA) where: Base-Base interactions energy: -227.591 where: short stacking energy: -96.488 Base-Backbone interact. energy: -0.010 local terms energy: -103.813567 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -14.240 tors. eta vs tors. theta energy: -23.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -320.916987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.916987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.916987 (E_RNA) where: Base-Base interactions energy: -223.835 where: short stacking energy: -94.242 Base-Backbone interact. energy: -0.002 local terms energy: -97.080850 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -28.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -314.518182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.518182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.518182 (E_RNA) where: Base-Base interactions energy: -217.619 where: short stacking energy: -94.259 Base-Backbone interact. energy: 1.654 local terms energy: -98.552648 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -30.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -312.222733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.222733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.222733 (E_RNA) where: Base-Base interactions energy: -206.795 where: short stacking energy: -87.914 Base-Backbone interact. energy: -0.217 local terms energy: -105.210308 where: bonds (distance) C4'-P energy: -18.862 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -31.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -300.431223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.431223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.431223 (E_RNA) where: Base-Base interactions energy: -210.442 where: short stacking energy: -81.765 Base-Backbone interact. energy: -0.336 local terms energy: -89.653003 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -17.697 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -25.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -202.233638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.233638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.233638 (E_RNA) where: Base-Base interactions energy: -129.875 where: short stacking energy: -51.308 Base-Backbone interact. energy: -0.276 local terms energy: -72.082281 where: bonds (distance) C4'-P energy: -14.315 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -7.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -107.960502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.960502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.960502 (E_RNA) where: Base-Base interactions energy: -34.408 where: short stacking energy: -34.408 Base-Backbone interact. energy: 2.568 local terms energy: -76.120903 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -10.198 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: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -176.042405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.042405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.042405 (E_RNA) where: Base-Base interactions energy: -101.167 where: short stacking energy: -54.727 Base-Backbone interact. energy: -0.171 local terms energy: -74.705073 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -15.741 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -12.907 tors. eta vs tors. theta energy: -13.167 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: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -93.888654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.888654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.888654 (E_RNA) where: Base-Base interactions energy: -38.474 where: short stacking energy: -25.436 Base-Backbone interact. energy: 0.302 local terms energy: -55.716711 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -14.217 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: 4.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -321.444901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.444901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.444901 (E_RNA) where: Base-Base interactions energy: -227.486 where: short stacking energy: -84.852 Base-Backbone interact. energy: -0.141 local terms energy: -93.817654 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -24.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -322.298179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.298179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.298179 (E_RNA) where: Base-Base interactions energy: -230.872 where: short stacking energy: -89.749 Base-Backbone interact. energy: -0.102 local terms energy: -91.324275 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -16.043 tors. eta vs tors. theta energy: -20.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -319.632717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.632717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.632717 (E_RNA) where: Base-Base interactions energy: -226.980 where: short stacking energy: -91.008 Base-Backbone interact. energy: -0.020 local terms energy: -92.632949 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -9.640 tors. eta vs tors. theta energy: -25.078 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: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -316.785144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.785144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.785144 (E_RNA) where: Base-Base interactions energy: -210.313 where: short stacking energy: -92.785 Base-Backbone interact. energy: -0.006 local terms energy: -106.466545 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -29.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -317.094734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.094734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.094734 (E_RNA) where: Base-Base interactions energy: -222.903 where: short stacking energy: -100.559 Base-Backbone interact. energy: -0.804 local terms energy: -93.387799 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -16.506 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -27.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -304.882320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.882320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.882320 (E_RNA) where: Base-Base interactions energy: -207.084 where: short stacking energy: -90.314 Base-Backbone interact. energy: -0.002 local terms energy: -97.796578 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -19.640 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -27.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -186.178421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.178421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.178421 (E_RNA) where: Base-Base interactions energy: -122.826 where: short stacking energy: -51.238 Base-Backbone interact. energy: -0.009 local terms energy: -63.342982 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -5.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -163.899973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.899973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.899973 (E_RNA) where: Base-Base interactions energy: -98.117 where: short stacking energy: -50.929 Base-Backbone interact. energy: 0.492 local terms energy: -66.275089 where: bonds (distance) C4'-P energy: -11.157 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -14.511 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: -14.690 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: 4 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -108.185238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.185238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.185238 (E_RNA) where: Base-Base interactions energy: -42.987 where: short stacking energy: -26.265 Base-Backbone interact. energy: -0.836 local terms energy: -64.362171 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -7.745 tors. eta vs tors. theta energy: -1.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -97.177151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.177151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.177151 (E_RNA) where: Base-Base interactions energy: -45.447 where: short stacking energy: -37.983 Base-Backbone interact. energy: -0.591 local terms energy: -51.138665 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -12.039 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -1.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -327.431988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.431988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.431988 (E_RNA) where: Base-Base interactions energy: -223.440 where: short stacking energy: -90.203 Base-Backbone interact. energy: -0.003 local terms energy: -103.988403 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -28.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -332.427548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.427548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.427548 (E_RNA) where: Base-Base interactions energy: -236.270 where: short stacking energy: -92.585 Base-Backbone interact. energy: 0.749 local terms energy: -96.906436 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -19.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -319.801440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.801440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.801440 (E_RNA) where: Base-Base interactions energy: -217.026 where: short stacking energy: -88.419 Base-Backbone interact. energy: -0.001 local terms energy: -102.774821 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -27.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -315.729865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.729865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.729865 (E_RNA) where: Base-Base interactions energy: -228.225 where: short stacking energy: -94.420 Base-Backbone interact. energy: -0.006 local terms energy: -87.499120 where: bonds (distance) C4'-P energy: -10.651 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -24.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -315.803055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.803055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.803055 (E_RNA) where: Base-Base interactions energy: -224.012 where: short stacking energy: -93.468 Base-Backbone interact. energy: -0.011 local terms energy: -91.779298 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -25.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -310.039077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.039077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.039077 (E_RNA) where: Base-Base interactions energy: -215.437 where: short stacking energy: -89.681 Base-Backbone interact. energy: 0.931 local terms energy: -95.533056 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -27.803 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: 7, replica: 7 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -204.285318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.285318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.285318 (E_RNA) where: Base-Base interactions energy: -125.363 where: short stacking energy: -50.972 Base-Backbone interact. energy: 0.660 local terms energy: -79.582851 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -7.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -156.628270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.628270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.628270 (E_RNA) where: Base-Base interactions energy: -89.453 where: short stacking energy: -47.451 Base-Backbone interact. energy: -0.702 local terms energy: -66.472877 where: bonds (distance) C4'-P energy: -9.936 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -12.324 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: 9, replica: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -88.394524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.394524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.394524 (E_RNA) where: Base-Base interactions energy: -35.705 where: short stacking energy: -29.931 Base-Backbone interact. energy: 5.204 local terms energy: -57.894270 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -6.099 tors. eta vs tors. theta energy: -1.832 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: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -93.184698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.184698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.184698 (E_RNA) where: Base-Base interactions energy: -34.331 where: short stacking energy: -32.112 Base-Backbone interact. energy: -0.109 local terms energy: -58.745031 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -6.605 tors. eta vs tors. theta energy: -3.814 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: 2 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -331.435714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.435714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.435714 (E_RNA) where: Base-Base interactions energy: -244.293 where: short stacking energy: -101.012 Base-Backbone interact. energy: 1.001 local terms energy: -88.143685 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -11.658 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -24.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -319.863424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.863424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.863424 (E_RNA) where: Base-Base interactions energy: -229.073 where: short stacking energy: -84.932 Base-Backbone interact. energy: -0.273 local terms energy: -90.517260 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -7.893 tors. eta vs tors. theta energy: -24.197 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: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -314.554685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.554685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.554685 (E_RNA) where: Base-Base interactions energy: -218.234 where: short stacking energy: -92.334 Base-Backbone interact. energy: -0.187 local terms energy: -96.133295 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -23.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -327.760563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.760563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.760563 (E_RNA) where: Base-Base interactions energy: -233.701 where: short stacking energy: -100.151 Base-Backbone interact. energy: 0.267 local terms energy: -94.326962 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -14.198 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -26.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -300.947187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.947187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.947187 (E_RNA) where: Base-Base interactions energy: -207.970 where: short stacking energy: -88.916 Base-Backbone interact. energy: -0.523 local terms energy: -92.454632 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -25.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -292.100757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.100757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.100757 (E_RNA) where: Base-Base interactions energy: -198.040 where: short stacking energy: -83.331 Base-Backbone interact. energy: -0.099 local terms energy: -93.961874 where: bonds (distance) C4'-P energy: -11.658 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -26.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -195.401987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.401987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.401987 (E_RNA) where: Base-Base interactions energy: -128.195 where: short stacking energy: -49.599 Base-Backbone interact. energy: 0.666 local terms energy: -67.872594 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -15.387 flat angles C4'-P-C4' energy: -13.014 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -7.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -165.390794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.390794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.390794 (E_RNA) where: Base-Base interactions energy: -84.272 where: short stacking energy: -46.046 Base-Backbone interact. energy: -0.071 local terms energy: -81.048376 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -13.747 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: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -104.142935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.142935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.142935 (E_RNA) where: Base-Base interactions energy: -45.989 where: short stacking energy: -35.315 Base-Backbone interact. energy: -0.107 local terms energy: -58.047234 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -10.358 flat angles P-C4'-P energy: -6.576 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: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -100.228232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.228232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.228232 (E_RNA) where: Base-Base interactions energy: -48.392 where: short stacking energy: -36.269 Base-Backbone interact. energy: -0.827 local terms energy: -51.009628 where: bonds (distance) C4'-P energy: -13.809 bonds (distance) P-C4' energy: -15.336 flat angles C4'-P-C4' energy: -12.195 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: 0.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -330.650911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.650911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.650911 (E_RNA) where: Base-Base interactions energy: -233.330 where: short stacking energy: -88.380 Base-Backbone interact. energy: 0.147 local terms energy: -97.467814 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -25.672 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: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -329.280571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.280571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.280571 (E_RNA) where: Base-Base interactions energy: -236.043 where: short stacking energy: -105.124 Base-Backbone interact. energy: -0.004 local terms energy: -93.233443 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -25.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -316.552244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.552244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.552244 (E_RNA) where: Base-Base interactions energy: -225.032 where: short stacking energy: -84.773 Base-Backbone interact. energy: -0.033 local terms energy: -91.487944 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -23.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -312.000472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.000472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.000472 (E_RNA) where: Base-Base interactions energy: -217.775 where: short stacking energy: -87.053 Base-Backbone interact. energy: -0.337 local terms energy: -93.888487 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -23.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -305.184119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.184119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.184119 (E_RNA) where: Base-Base interactions energy: -209.766 where: short stacking energy: -85.105 Base-Backbone interact. energy: -1.972 local terms energy: -93.446047 where: bonds (distance) C4'-P energy: -18.457 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -29.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -304.169702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.169702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.169702 (E_RNA) where: Base-Base interactions energy: -216.005 where: short stacking energy: -95.183 Base-Backbone interact. energy: 0.434 local terms energy: -88.599072 where: bonds (distance) C4'-P energy: -13.486 bonds (distance) P-C4' energy: -14.068 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -29.822 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: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -179.492782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.492782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.492782 (E_RNA) where: Base-Base interactions energy: -103.438 where: short stacking energy: -65.287 Base-Backbone interact. energy: -0.201 local terms energy: -75.853687 where: bonds (distance) C4'-P energy: -12.733 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: -11.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -239.879657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.879657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.879657 (E_RNA) where: Base-Base interactions energy: -165.919 where: short stacking energy: -81.044 Base-Backbone interact. energy: -0.091 local terms energy: -73.869468 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -10.467 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -19.492 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: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -101.533914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.533914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.533914 (E_RNA) where: Base-Base interactions energy: -53.844 where: short stacking energy: -23.696 Base-Backbone interact. energy: 2.227 local terms energy: -49.917097 where: bonds (distance) C4'-P energy: -11.779 bonds (distance) P-C4' energy: -15.774 flat angles C4'-P-C4' energy: -11.466 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -1.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -92.695852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.695852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.695852 (E_RNA) where: Base-Base interactions energy: -33.295 where: short stacking energy: -31.550 Base-Backbone interact. energy: -0.270 local terms energy: -59.130763 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -9.931 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -5.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -337.654359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.654359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.654359 (E_RNA) where: Base-Base interactions energy: -239.900 where: short stacking energy: -92.795 Base-Backbone interact. energy: -0.511 local terms energy: -97.243187 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -18.781 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -21.889 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: 2 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -327.384771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.384771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.384771 (E_RNA) where: Base-Base interactions energy: -223.080 where: short stacking energy: -96.019 Base-Backbone interact. energy: -0.280 local terms energy: -104.024701 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -27.266 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: 95 Temperature: 1.000000 Total energy: -316.959272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.959272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.959272 (E_RNA) where: Base-Base interactions energy: -222.557 where: short stacking energy: -97.964 Base-Backbone interact. energy: -0.122 local terms energy: -94.280930 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -12.260 tors. eta vs tors. theta energy: -28.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -314.323805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.323805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.323805 (E_RNA) where: Base-Base interactions energy: -219.296 where: short stacking energy: -87.551 Base-Backbone interact. energy: -0.002 local terms energy: -95.025107 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -23.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -307.593318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.593318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.593318 (E_RNA) where: Base-Base interactions energy: -210.710 where: short stacking energy: -88.584 Base-Backbone interact. energy: -1.040 local terms energy: -95.842526 where: bonds (distance) C4'-P energy: -15.057 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -26.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -295.642649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.642649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.642649 (E_RNA) where: Base-Base interactions energy: -204.210 where: short stacking energy: -90.359 Base-Backbone interact. energy: -0.114 local terms energy: -91.318660 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -25.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -138.269986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.269986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.269986 (E_RNA) where: Base-Base interactions energy: -73.135 where: short stacking energy: -41.661 Base-Backbone interact. energy: -0.133 local terms energy: -65.001714 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -1.751 tors. eta vs tors. theta energy: -10.399 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: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -233.293428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.293428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.293428 (E_RNA) where: Base-Base interactions energy: -156.039 where: short stacking energy: -69.466 Base-Backbone interact. energy: -2.518 local terms energy: -74.737138 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -12.626 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -17.189 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: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -108.371285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.371285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.371285 (E_RNA) where: Base-Base interactions energy: -46.860 where: short stacking energy: -34.643 Base-Backbone interact. energy: -0.182 local terms energy: -61.329548 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -5.327 tors. eta vs tors. theta energy: -2.781 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: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -102.659424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.659424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.659424 (E_RNA) where: Base-Base interactions energy: -48.509 where: short stacking energy: -38.042 Base-Backbone interact. energy: -0.173 local terms energy: -53.977900 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -6.866 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: -1.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -321.237653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.237653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.237653 (E_RNA) where: Base-Base interactions energy: -226.239 where: short stacking energy: -94.643 Base-Backbone interact. energy: -0.173 local terms energy: -94.825276 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -13.226 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -26.445 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: 2, replica: 2 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -324.668214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.668214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.668214 (E_RNA) where: Base-Base interactions energy: -223.673 where: short stacking energy: -93.958 Base-Backbone interact. energy: -0.022 local terms energy: -100.973599 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -27.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -322.862648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.862648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.862648 (E_RNA) where: Base-Base interactions energy: -216.465 where: short stacking energy: -85.824 Base-Backbone interact. energy: -0.386 local terms energy: -106.011423 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -24.630 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: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -308.940950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.940950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.940950 (E_RNA) where: Base-Base interactions energy: -214.334 where: short stacking energy: -90.905 Base-Backbone interact. energy: -0.631 local terms energy: -93.975640 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -28.709 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: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -310.369210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.369210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.369210 (E_RNA) where: Base-Base interactions energy: -225.743 where: short stacking energy: -82.519 Base-Backbone interact. energy: -0.068 local terms energy: -84.558119 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -8.727 tors. eta vs tors. theta energy: -20.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -294.857415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.857415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.857415 (E_RNA) where: Base-Base interactions energy: -200.865 where: short stacking energy: -83.856 Base-Backbone interact. energy: -0.569 local terms energy: -93.423406 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -20.876 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: 96 Temperature: 1.200000 Total energy: -241.676994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.676994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.676994 (E_RNA) where: Base-Base interactions energy: -158.358 where: short stacking energy: -60.255 Base-Backbone interact. energy: -0.224 local terms energy: -83.095428 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -12.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -172.172937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.172937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.172937 (E_RNA) where: Base-Base interactions energy: -113.250 where: short stacking energy: -41.726 Base-Backbone interact. energy: -0.432 local terms energy: -58.490131 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -17.442 flat angles C4'-P-C4' energy: -12.195 flat angles P-C4'-P energy: -4.848 tors. eta vs tors. theta energy: -6.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -100.422330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.422330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.422330 (E_RNA) where: Base-Base interactions energy: -35.287 where: short stacking energy: -34.464 Base-Backbone interact. energy: -0.219 local terms energy: -64.916511 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -9.715 tors. eta vs tors. theta energy: -1.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -82.756697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.756697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.756697 (E_RNA) where: Base-Base interactions energy: -35.570 where: short stacking energy: -22.423 Base-Backbone interact. energy: -0.120 local terms energy: -47.066348 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -5.999 flat angles P-C4'-P energy: -8.143 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: 1, replica: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -325.242137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.242137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.242137 (E_RNA) where: Base-Base interactions energy: -220.941 where: short stacking energy: -92.531 Base-Backbone interact. energy: -0.000 local terms energy: -104.300418 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -16.482 tors. eta vs tors. theta energy: -31.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -324.560093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.560093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.560093 (E_RNA) where: Base-Base interactions energy: -227.402 where: short stacking energy: -93.121 Base-Backbone interact. energy: -0.111 local terms energy: -97.046783 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -25.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -318.872656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.872656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.872656 (E_RNA) where: Base-Base interactions energy: -221.498 where: short stacking energy: -92.408 Base-Backbone interact. energy: -0.001 local terms energy: -97.374091 where: bonds (distance) C4'-P energy: -13.690 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -29.511 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: 1 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -314.985158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.985158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.985158 (E_RNA) where: Base-Base interactions energy: -222.207 where: short stacking energy: -98.206 Base-Backbone interact. energy: -0.003 local terms energy: -92.775886 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -30.219 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: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -318.965469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.965469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.965469 (E_RNA) where: Base-Base interactions energy: -218.781 where: short stacking energy: -88.780 Base-Backbone interact. energy: -1.197 local terms energy: -98.987398 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -20.110 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -26.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -295.654830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.654830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.654830 (E_RNA) where: Base-Base interactions energy: -209.899 where: short stacking energy: -80.679 Base-Backbone interact. energy: -0.973 local terms energy: -84.782947 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -22.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -277.637834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.637834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.637834 (E_RNA) where: Base-Base interactions energy: -188.624 where: short stacking energy: -82.025 Base-Backbone interact. energy: -0.099 local terms energy: -88.914613 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -23.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -185.982125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.982125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.982125 (E_RNA) where: Base-Base interactions energy: -116.232 where: short stacking energy: -51.674 Base-Backbone interact. energy: -0.042 local terms energy: -69.708620 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -17.685 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -7.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -122.456381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.456381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.456381 (E_RNA) where: Base-Base interactions energy: -74.798 where: short stacking energy: -37.542 Base-Backbone interact. energy: -0.051 local terms energy: -47.606832 where: bonds (distance) C4'-P energy: -11.627 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -7.587 flat angles P-C4'-P energy: -2.179 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: 10, replica: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -82.384626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.384626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.384626 (E_RNA) where: Base-Base interactions energy: -25.575 where: short stacking energy: -23.114 Base-Backbone interact. energy: 0.492 local terms energy: -57.301090 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -10.095 tors. eta vs tors. theta energy: 5.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -336.789173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.789173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.789173 (E_RNA) where: Base-Base interactions energy: -234.792 where: short stacking energy: -92.699 Base-Backbone interact. energy: -0.108 local terms energy: -101.889505 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -26.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -329.944249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.944249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.944249 (E_RNA) where: Base-Base interactions energy: -231.269 where: short stacking energy: -96.865 Base-Backbone interact. energy: -1.335 local terms energy: -97.339786 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -13.972 tors. eta vs tors. theta energy: -27.855 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: 98 Temperature: 1.000000 Total energy: -320.011133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.011133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.011133 (E_RNA) where: Base-Base interactions energy: -221.437 where: short stacking energy: -86.136 Base-Backbone interact. energy: -0.281 local terms energy: -98.292809 where: bonds (distance) C4'-P energy: -19.386 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -26.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -315.033451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.033451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.033451 (E_RNA) where: Base-Base interactions energy: -224.473 where: short stacking energy: -88.745 Base-Backbone interact. energy: 0.555 local terms energy: -91.116028 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -22.580 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: 5, replica: 8 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -316.017175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.017175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.017175 (E_RNA) where: Base-Base interactions energy: -227.352 where: short stacking energy: -87.315 Base-Backbone interact. energy: -1.666 local terms energy: -86.998839 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -14.949 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -22.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -297.210434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.210434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.210434 (E_RNA) where: Base-Base interactions energy: -210.429 where: short stacking energy: -83.320 Base-Backbone interact. energy: 0.371 local terms energy: -87.152129 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -23.407 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: 98 Temperature: 1.200000 Total energy: -284.951193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.951193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.951193 (E_RNA) where: Base-Base interactions energy: -200.806 where: short stacking energy: -83.400 Base-Backbone interact. energy: -0.267 local terms energy: -83.878874 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -21.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -226.771542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.771542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.771542 (E_RNA) where: Base-Base interactions energy: -141.559 where: short stacking energy: -65.136 Base-Backbone interact. energy: -0.042 local terms energy: -85.171232 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -15.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -160.149930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.149930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.149930 (E_RNA) where: Base-Base interactions energy: -97.347 where: short stacking energy: -42.041 Base-Backbone interact. energy: 0.577 local terms energy: -63.379553 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -5.041 tors. eta vs tors. theta energy: -11.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -86.576298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.576298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.576298 (E_RNA) where: Base-Base interactions energy: -32.711 where: short stacking energy: -31.041 Base-Backbone interact. energy: 1.228 local terms energy: -55.093404 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -15.772 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -7.689 tors. eta vs tors. theta energy: -0.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -338.517546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.517546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.517546 (E_RNA) where: Base-Base interactions energy: -235.274 where: short stacking energy: -92.224 Base-Backbone interact. energy: -0.111 local terms energy: -103.132568 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -16.938 tors. eta vs tors. theta energy: -27.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -317.947728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.947728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.947728 (E_RNA) where: Base-Base interactions energy: -218.081 where: short stacking energy: -95.109 Base-Backbone interact. energy: -0.366 local terms energy: -99.501375 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -26.003 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: 2 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -320.853929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.853929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.853929 (E_RNA) where: Base-Base interactions energy: -220.528 where: short stacking energy: -92.748 Base-Backbone interact. energy: -0.577 local terms energy: -99.748797 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -25.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -320.997516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.997516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.997516 (E_RNA) where: Base-Base interactions energy: -227.638 where: short stacking energy: -101.872 Base-Backbone interact. energy: -0.002 local terms energy: -93.358232 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -27.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -318.321278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.321278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.321278 (E_RNA) where: Base-Base interactions energy: -218.933 where: short stacking energy: -87.360 Base-Backbone interact. energy: -0.134 local terms energy: -99.254037 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -26.801 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: 99 Temperature: 1.150000 Total energy: -294.612400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.612400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.612400 (E_RNA) where: Base-Base interactions energy: -198.587 where: short stacking energy: -83.360 Base-Backbone interact. energy: -0.046 local terms energy: -95.979683 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -22.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -300.973682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.973682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.973682 (E_RNA) where: Base-Base interactions energy: -204.900 where: short stacking energy: -88.946 Base-Backbone interact. energy: -0.066 local terms energy: -96.007470 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -24.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -224.161945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.161945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.161945 (E_RNA) where: Base-Base interactions energy: -154.884 where: short stacking energy: -65.899 Base-Backbone interact. energy: -0.066 local terms energy: -69.212092 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -14.034 flat angles C4'-P-C4' energy: -15.987 flat angles P-C4'-P energy: -7.282 tors. eta vs tors. theta energy: -15.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -189.682205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.682205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.682205 (E_RNA) where: Base-Base interactions energy: -119.547 where: short stacking energy: -51.075 Base-Backbone interact. energy: 1.840 local terms energy: -71.974535 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -5.672 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: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -91.994432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.994432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.994432 (E_RNA) where: Base-Base interactions energy: -30.765 where: short stacking energy: -27.959 Base-Backbone interact. energy: 0.277 local terms energy: -61.507070 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -15.141 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -0.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -333.029059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.029059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.029059 (E_RNA) where: Base-Base interactions energy: -232.221 where: short stacking energy: -96.313 Base-Backbone interact. energy: -0.451 local terms energy: -100.357228 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: -25.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -308.657241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.657241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.657241 (E_RNA) where: Base-Base interactions energy: -208.448 where: short stacking energy: -96.359 Base-Backbone interact. energy: -0.017 local terms energy: -100.191433 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -17.353 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -28.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -323.660900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.660900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.660900 (E_RNA) where: Base-Base interactions energy: -225.544 where: short stacking energy: -95.397 Base-Backbone interact. energy: -0.002 local terms energy: -98.115333 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -25.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -313.049062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.049062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.049062 (E_RNA) where: Base-Base interactions energy: -221.911 where: short stacking energy: -89.333 Base-Backbone interact. energy: -0.165 local terms energy: -90.972877 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -25.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -304.443569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.443569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.443569 (E_RNA) where: Base-Base interactions energy: -204.527 where: short stacking energy: -91.700 Base-Backbone interact. energy: -0.093 local terms energy: -99.823653 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -28.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -302.031568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.031568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.031568 (E_RNA) where: Base-Base interactions energy: -213.243 where: short stacking energy: -88.209 Base-Backbone interact. energy: -0.281 local terms energy: -88.507012 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -21.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -309.951439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.951439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.951439 (E_RNA) where: Base-Base interactions energy: -217.614 where: short stacking energy: -90.514 Base-Backbone interact. energy: -0.004 local terms energy: -92.333998 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -28.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -237.218552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.218552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.218552 (E_RNA) where: Base-Base interactions energy: -166.871 where: short stacking energy: -69.548 Base-Backbone interact. energy: -0.183 local terms energy: -70.163970 where: bonds (distance) C4'-P energy: -11.485 bonds (distance) P-C4' energy: -15.903 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -16.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -195.174895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.174895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.174895 (E_RNA) where: Base-Base interactions energy: -125.245 where: short stacking energy: -56.197 Base-Backbone interact. energy: -0.844 local terms energy: -69.086184 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -15.237 flat angles P-C4'-P energy: -11.315 tors. eta vs tors. theta energy: -3.776 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: 6 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -95.671296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.671296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.671296 (E_RNA) where: Base-Base interactions energy: -33.166 where: short stacking energy: -31.668 Base-Backbone interact. energy: 0.379 local terms energy: -62.884798 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -13.404 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -5.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -334.973132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.973132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.973132 (E_RNA) where: Base-Base interactions energy: -230.221 where: short stacking energy: -97.552 Base-Backbone interact. energy: -0.087 local terms energy: -104.664396 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -28.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -328.724022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.724022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.724022 (E_RNA) where: Base-Base interactions energy: -225.901 where: short stacking energy: -93.234 Base-Backbone interact. energy: -0.009 local terms energy: -102.813941 where: bonds (distance) C4'-P energy: -12.793 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -30.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -313.021293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.021293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.021293 (E_RNA) where: Base-Base interactions energy: -211.726 where: short stacking energy: -94.502 Base-Backbone interact. energy: -0.009 local terms energy: -101.286500 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -31.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -320.524907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.524907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.524907 (E_RNA) where: Base-Base interactions energy: -232.327 where: short stacking energy: -90.215 Base-Backbone interact. energy: 1.741 local terms energy: -89.939291 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -21.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -314.049608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.049608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.049608 (E_RNA) where: Base-Base interactions energy: -228.135 where: short stacking energy: -94.595 Base-Backbone interact. energy: -0.092 local terms energy: -85.821977 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -11.982 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: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -294.577988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.577988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.577988 (E_RNA) where: Base-Base interactions energy: -202.312 where: short stacking energy: -88.104 Base-Backbone interact. energy: -0.027 local terms energy: -92.238861 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -26.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -297.064152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.064152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.064152 (E_RNA) where: Base-Base interactions energy: -209.016 where: short stacking energy: -87.412 Base-Backbone interact. energy: -0.022 local terms energy: -88.026389 where: bonds (distance) C4'-P energy: -17.642 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -24.359 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: 101 Temperature: 1.250000 Total energy: -227.616063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.616063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.616063 (E_RNA) where: Base-Base interactions energy: -163.510 where: short stacking energy: -59.500 Base-Backbone interact. energy: -0.360 local terms energy: -63.745906 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -5.635 tors. eta vs tors. theta energy: -9.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -259.653290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.653290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.653290 (E_RNA) where: Base-Base interactions energy: -184.260 where: short stacking energy: -80.830 Base-Backbone interact. energy: -0.231 local terms energy: -75.162381 where: bonds (distance) C4'-P energy: -10.141 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -16.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -100.567867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.567867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.567867 (E_RNA) where: Base-Base interactions energy: -45.696 where: short stacking energy: -43.813 Base-Backbone interact. energy: 1.640 local terms energy: -56.512406 where: bonds (distance) C4'-P energy: -6.424 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -11.883 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -5.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -336.752805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.752805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.752805 (E_RNA) where: Base-Base interactions energy: -231.342 where: short stacking energy: -103.210 Base-Backbone interact. energy: -1.020 local terms energy: -104.391308 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -31.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -320.905238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.905238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.905238 (E_RNA) where: Base-Base interactions energy: -217.896 where: short stacking energy: -87.603 Base-Backbone interact. energy: -0.579 local terms energy: -102.429865 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -30.611 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: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -302.720852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.720852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.720852 (E_RNA) where: Base-Base interactions energy: -211.863 where: short stacking energy: -94.014 Base-Backbone interact. energy: -0.020 local terms energy: -90.838199 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -16.957 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -21.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -325.060806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.060806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.060806 (E_RNA) where: Base-Base interactions energy: -215.374 where: short stacking energy: -94.323 Base-Backbone interact. energy: -0.618 local terms energy: -109.068379 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -28.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -324.912674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.912674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.912674 (E_RNA) where: Base-Base interactions energy: -226.328 where: short stacking energy: -95.530 Base-Backbone interact. energy: -0.001 local terms energy: -98.584147 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -26.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -307.341311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.341311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.341311 (E_RNA) where: Base-Base interactions energy: -213.393 where: short stacking energy: -84.851 Base-Backbone interact. energy: -0.252 local terms energy: -93.696250 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -26.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -287.016538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.016538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.016538 (E_RNA) where: Base-Base interactions energy: -202.315 where: short stacking energy: -81.556 Base-Backbone interact. energy: -0.179 local terms energy: -84.522909 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -7.448 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: 8, replica: 4 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -225.257854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.257854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.257854 (E_RNA) where: Base-Base interactions energy: -148.184 where: short stacking energy: -64.884 Base-Backbone interact. energy: -0.027 local terms energy: -77.046656 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -16.892 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -11.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -270.686446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.686446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.686446 (E_RNA) where: Base-Base interactions energy: -194.216 where: short stacking energy: -68.922 Base-Backbone interact. energy: -0.626 local terms energy: -75.845262 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -13.686 flat angles C4'-P-C4' energy: -16.925 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -17.237 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: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -86.301981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.301981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.301981 (E_RNA) where: Base-Base interactions energy: -25.117 where: short stacking energy: -24.777 Base-Backbone interact. energy: -0.208 local terms energy: -60.977248 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -9.469 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: 1.062 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: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -332.333119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.333119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.333119 (E_RNA) where: Base-Base interactions energy: -234.520 where: short stacking energy: -102.739 Base-Backbone interact. energy: 0.127 local terms energy: -97.939892 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -27.231 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: 103 Temperature: 0.950000 Total energy: -321.301147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.301147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.301147 (E_RNA) where: Base-Base interactions energy: -235.417 where: short stacking energy: -90.698 Base-Backbone interact. energy: 0.782 local terms energy: -86.666212 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -12.208 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -23.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -325.618542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.618542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.618542 (E_RNA) where: Base-Base interactions energy: -220.845 where: short stacking energy: -89.472 Base-Backbone interact. energy: -0.002 local terms energy: -104.771256 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -29.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -321.450983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.450983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.450983 (E_RNA) where: Base-Base interactions energy: -226.140 where: short stacking energy: -94.653 Base-Backbone interact. energy: -0.002 local terms energy: -95.308996 where: bonds (distance) C4'-P energy: -12.340 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -26.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -309.505904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.505904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.505904 (E_RNA) where: Base-Base interactions energy: -221.049 where: short stacking energy: -80.159 Base-Backbone interact. energy: -0.281 local terms energy: -88.175819 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -22.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -284.867530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.867530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.867530 (E_RNA) where: Base-Base interactions energy: -203.233 where: short stacking energy: -81.550 Base-Backbone interact. energy: -0.193 local terms energy: -81.441137 where: bonds (distance) C4'-P energy: -11.062 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -21.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -273.161993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.161993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.161993 (E_RNA) where: Base-Base interactions energy: -189.175 where: short stacking energy: -82.152 Base-Backbone interact. energy: -0.142 local terms energy: -83.845753 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -19.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -255.319228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.319228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.319228 (E_RNA) where: Base-Base interactions energy: -165.264 where: short stacking energy: -60.674 Base-Backbone interact. energy: -0.007 local terms energy: -90.048311 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -19.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -221.623829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.623829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.623829 (E_RNA) where: Base-Base interactions energy: -144.717 where: short stacking energy: -62.803 Base-Backbone interact. energy: -0.229 local terms energy: -76.678368 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -10.016 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: 10, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -96.738748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.738748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.738748 (E_RNA) where: Base-Base interactions energy: -52.056 where: short stacking energy: -31.828 Base-Backbone interact. energy: -0.232 local terms energy: -44.450506 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -12.057 flat angles C4'-P-C4' energy: -10.827 flat angles P-C4'-P energy: -4.075 tors. eta vs tors. theta energy: -1.193 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: 10 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -332.512483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.512483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.512483 (E_RNA) where: Base-Base interactions energy: -232.224 where: short stacking energy: -102.083 Base-Backbone interact. energy: -0.004 local terms energy: -100.284146 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -29.501 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: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -320.948329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.948329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.948329 (E_RNA) where: Base-Base interactions energy: -231.410 where: short stacking energy: -86.442 Base-Backbone interact. energy: 1.707 local terms energy: -91.245880 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -23.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -327.774390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.774390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.774390 (E_RNA) where: Base-Base interactions energy: -225.871 where: short stacking energy: -96.876 Base-Backbone interact. energy: 2.601 local terms energy: -104.504591 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -23.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -316.697768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.697768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.697768 (E_RNA) where: Base-Base interactions energy: -221.291 where: short stacking energy: -96.100 Base-Backbone interact. energy: -0.505 local terms energy: -94.901292 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -20.440 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -26.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -294.288159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.288159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.288159 (E_RNA) where: Base-Base interactions energy: -206.012 where: short stacking energy: -72.414 Base-Backbone interact. energy: -0.522 local terms energy: -87.753980 where: bonds (distance) C4'-P energy: -22.424 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -18.052 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: 8 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -299.046860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.046860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.046860 (E_RNA) where: Base-Base interactions energy: -204.231 where: short stacking energy: -78.699 Base-Backbone interact. energy: -0.001 local terms energy: -94.815535 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -14.717 tors. eta vs tors. theta energy: -23.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -295.762970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.762970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.762970 (E_RNA) where: Base-Base interactions energy: -206.055 where: short stacking energy: -90.274 Base-Backbone interact. energy: -0.001 local terms energy: -89.707311 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -25.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -201.904808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.904808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.904808 (E_RNA) where: Base-Base interactions energy: -126.386 where: short stacking energy: -48.978 Base-Backbone interact. energy: -0.290 local terms energy: -75.229178 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -11.892 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: 4 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -227.987792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.987792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.987792 (E_RNA) where: Base-Base interactions energy: -153.162 where: short stacking energy: -59.767 Base-Backbone interact. energy: 0.056 local terms energy: -74.882351 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -14.712 flat angles P-C4'-P energy: -9.394 tors. eta vs tors. theta energy: -10.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -90.841200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.841200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.841200 (E_RNA) where: Base-Base interactions energy: -23.662 where: short stacking energy: -23.547 Base-Backbone interact. energy: 0.627 local terms energy: -67.806285 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -1.704 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: 10 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -334.889832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.889832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.889832 (E_RNA) where: Base-Base interactions energy: -233.774 where: short stacking energy: -97.710 Base-Backbone interact. energy: 2.193 local terms energy: -103.309334 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -18.693 flat angles P-C4'-P energy: -14.744 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: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -313.804536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.804536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.804536 (E_RNA) where: Base-Base interactions energy: -221.496 where: short stacking energy: -87.791 Base-Backbone interact. energy: -0.502 local terms energy: -91.806485 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -19.380 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -19.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -318.234878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.234878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.234878 (E_RNA) where: Base-Base interactions energy: -223.839 where: short stacking energy: -87.521 Base-Backbone interact. energy: -0.044 local terms energy: -94.351441 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -26.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -315.560720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.560720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.560720 (E_RNA) where: Base-Base interactions energy: -226.498 where: short stacking energy: -80.169 Base-Backbone interact. energy: -0.685 local terms energy: -88.377123 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -10.676 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: 5, replica: 1 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -302.490223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.490223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.490223 (E_RNA) where: Base-Base interactions energy: -206.585 where: short stacking energy: -84.133 Base-Backbone interact. energy: -0.658 local terms energy: -95.247458 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -25.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -307.903319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.903319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.903319 (E_RNA) where: Base-Base interactions energy: -209.482 where: short stacking energy: -88.332 Base-Backbone interact. energy: -0.000 local terms energy: -98.421051 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -25.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -292.269288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.269288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.269288 (E_RNA) where: Base-Base interactions energy: -197.805 where: short stacking energy: -83.140 Base-Backbone interact. energy: -0.129 local terms energy: -94.335119 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -23.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -237.251618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.251618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.251618 (E_RNA) where: Base-Base interactions energy: -162.438 where: short stacking energy: -65.822 Base-Backbone interact. energy: 2.869 local terms energy: -77.682797 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -15.656 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -14.512 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: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -214.945126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.945126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.945126 (E_RNA) where: Base-Base interactions energy: -138.475 where: short stacking energy: -62.896 Base-Backbone interact. energy: -0.846 local terms energy: -75.623806 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -13.110 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -15.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -101.335291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.335291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.335291 (E_RNA) where: Base-Base interactions energy: -44.571 where: short stacking energy: -35.630 Base-Backbone interact. energy: -0.306 local terms energy: -56.458688 where: bonds (distance) C4'-P energy: -12.419 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -1.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -336.085096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.085096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.085096 (E_RNA) where: Base-Base interactions energy: -239.008 where: short stacking energy: -98.779 Base-Backbone interact. energy: -0.046 local terms energy: -97.031229 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -30.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -323.803977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.803977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.803977 (E_RNA) where: Base-Base interactions energy: -228.564 where: short stacking energy: -89.002 Base-Backbone interact. energy: 0.040 local terms energy: -95.279691 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -22.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -314.832436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.832436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.832436 (E_RNA) where: Base-Base interactions energy: -222.602 where: short stacking energy: -88.482 Base-Backbone interact. energy: -0.104 local terms energy: -92.126937 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: -25.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -311.358211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.358211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.358211 (E_RNA) where: Base-Base interactions energy: -211.125 where: short stacking energy: -88.401 Base-Backbone interact. energy: -0.258 local terms energy: -99.974777 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -29.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -314.124824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.124824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.124824 (E_RNA) where: Base-Base interactions energy: -215.850 where: short stacking energy: -85.334 Base-Backbone interact. energy: -0.469 local terms energy: -97.805966 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -28.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -283.613968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.613968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.613968 (E_RNA) where: Base-Base interactions energy: -199.578 where: short stacking energy: -91.591 Base-Backbone interact. energy: -0.458 local terms energy: -83.577168 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -19.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -295.418163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.418163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.418163 (E_RNA) where: Base-Base interactions energy: -206.108 where: short stacking energy: -82.369 Base-Backbone interact. energy: -0.243 local terms energy: -89.067766 where: bonds (distance) C4'-P energy: -14.704 bonds (distance) P-C4' energy: -17.591 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -9.238 tors. eta vs tors. theta energy: -28.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -240.429306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.429306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.429306 (E_RNA) where: Base-Base interactions energy: -157.683 where: short stacking energy: -56.138 Base-Backbone interact. energy: -0.147 local terms energy: -82.599659 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -11.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -212.036105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.036105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.036105 (E_RNA) where: Base-Base interactions energy: -150.949 where: short stacking energy: -57.592 Base-Backbone interact. energy: -0.486 local terms energy: -60.600885 where: bonds (distance) C4'-P energy: -10.380 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -17.465 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -5.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -102.138659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.138659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.138659 (E_RNA) where: Base-Base interactions energy: -51.945 where: short stacking energy: -31.893 Base-Backbone interact. energy: 3.417 local terms energy: -53.609940 where: bonds (distance) C4'-P energy: -10.913 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -7.870 tors. eta vs tors. theta energy: 0.631 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: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -336.773299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.773299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.773299 (E_RNA) where: Base-Base interactions energy: -238.766 where: short stacking energy: -103.287 Base-Backbone interact. energy: -0.140 local terms energy: -97.867696 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -25.174 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: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -326.501607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.501607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.501607 (E_RNA) where: Base-Base interactions energy: -222.464 where: short stacking energy: -90.326 Base-Backbone interact. energy: -0.273 local terms energy: -103.764323 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -26.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -326.300408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.300408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.300408 (E_RNA) where: Base-Base interactions energy: -239.832 where: short stacking energy: -91.902 Base-Backbone interact. energy: -0.246 local terms energy: -86.222468 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -24.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -319.684696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.684696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.684696 (E_RNA) where: Base-Base interactions energy: -224.335 where: short stacking energy: -95.893 Base-Backbone interact. energy: -0.270 local terms energy: -95.079013 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -17.653 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -25.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -314.646962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.646962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.646962 (E_RNA) where: Base-Base interactions energy: -220.460 where: short stacking energy: -90.030 Base-Backbone interact. energy: -0.002 local terms energy: -94.185533 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -11.995 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -26.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -303.174992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.174992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.174992 (E_RNA) where: Base-Base interactions energy: -212.361 where: short stacking energy: -84.211 Base-Backbone interact. energy: -0.108 local terms energy: -90.705720 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -26.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -300.431075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.431075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.431075 (E_RNA) where: Base-Base interactions energy: -207.589 where: short stacking energy: -88.754 Base-Backbone interact. energy: -0.214 local terms energy: -92.627673 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -24.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -258.097012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.097012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.097012 (E_RNA) where: Base-Base interactions energy: -179.229 where: short stacking energy: -76.198 Base-Backbone interact. energy: -0.327 local terms energy: -78.540931 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -17.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -211.986340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.986340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.986340 (E_RNA) where: Base-Base interactions energy: -146.862 where: short stacking energy: -54.596 Base-Backbone interact. energy: -0.307 local terms energy: -64.817536 where: bonds (distance) C4'-P energy: -9.971 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -6.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -107.663860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.663860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.663860 (E_RNA) where: Base-Base interactions energy: -48.969 where: short stacking energy: -34.593 Base-Backbone interact. energy: 0.591 local terms energy: -59.285171 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -13.682 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -6.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -337.140216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.140216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.140216 (E_RNA) where: Base-Base interactions energy: -235.546 where: short stacking energy: -96.629 Base-Backbone interact. energy: -0.506 local terms energy: -101.088193 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -25.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -328.720517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.720517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.720517 (E_RNA) where: Base-Base interactions energy: -229.198 where: short stacking energy: -99.453 Base-Backbone interact. energy: -0.003 local terms energy: -99.518970 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -27.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -322.689493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.689493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.689493 (E_RNA) where: Base-Base interactions energy: -224.244 where: short stacking energy: -81.466 Base-Backbone interact. energy: -0.213 local terms energy: -98.231932 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -23.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -315.194565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.194565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.194565 (E_RNA) where: Base-Base interactions energy: -222.420 where: short stacking energy: -81.871 Base-Backbone interact. energy: -0.086 local terms energy: -92.688133 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -28.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -287.107434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.107434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.107434 (E_RNA) where: Base-Base interactions energy: -202.525 where: short stacking energy: -82.735 Base-Backbone interact. energy: -0.044 local terms energy: -84.538119 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -21.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -294.485909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.485909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.485909 (E_RNA) where: Base-Base interactions energy: -194.860 where: short stacking energy: -77.411 Base-Backbone interact. energy: -1.064 local terms energy: -98.562085 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -21.426 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -22.871 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: 9 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -302.466570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.466570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.466570 (E_RNA) where: Base-Base interactions energy: -214.781 where: short stacking energy: -79.938 Base-Backbone interact. energy: -0.271 local terms energy: -87.414906 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -18.805 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -17.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -267.588515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.588515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.588515 (E_RNA) where: Base-Base interactions energy: -194.869 where: short stacking energy: -71.534 Base-Backbone interact. energy: -0.177 local terms energy: -72.542289 where: bonds (distance) C4'-P energy: -12.194 bonds (distance) P-C4' energy: -10.307 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -16.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -208.670461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.670461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.670461 (E_RNA) where: Base-Base interactions energy: -143.830 where: short stacking energy: -59.659 Base-Backbone interact. energy: -0.111 local terms energy: -64.728952 where: bonds (distance) C4'-P energy: -12.414 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -12.602 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -9.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -113.213447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.213447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.213447 (E_RNA) where: Base-Base interactions energy: -49.693 where: short stacking energy: -23.939 Base-Backbone interact. energy: -0.368 local terms energy: -63.152739 where: bonds (distance) C4'-P energy: -9.122 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -20.154 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -3.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -338.295831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.295831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.295831 (E_RNA) where: Base-Base interactions energy: -241.993 where: short stacking energy: -90.976 Base-Backbone interact. energy: -0.007 local terms energy: -96.295466 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -19.548 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -22.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -332.019337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.019337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.019337 (E_RNA) where: Base-Base interactions energy: -234.690 where: short stacking energy: -100.247 Base-Backbone interact. energy: -0.000 local terms energy: -97.329039 where: bonds (distance) C4'-P energy: -12.973 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -27.505 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: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -322.470774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.470774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.470774 (E_RNA) where: Base-Base interactions energy: -228.716 where: short stacking energy: -97.765 Base-Backbone interact. energy: -0.038 local terms energy: -93.716662 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -14.366 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -27.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -301.612048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.612048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.612048 (E_RNA) where: Base-Base interactions energy: -216.746 where: short stacking energy: -88.732 Base-Backbone interact. energy: -0.178 local terms energy: -84.687966 where: bonds (distance) C4'-P energy: -13.894 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -22.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -299.432380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.432380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.432380 (E_RNA) where: Base-Base interactions energy: -208.571 where: short stacking energy: -89.419 Base-Backbone interact. energy: -0.285 local terms energy: -90.576409 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -25.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -296.406594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.406594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.406594 (E_RNA) where: Base-Base interactions energy: -198.960 where: short stacking energy: -77.715 Base-Backbone interact. energy: -0.438 local terms energy: -97.009037 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -22.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -299.159415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.159415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.159415 (E_RNA) where: Base-Base interactions energy: -206.407 where: short stacking energy: -92.301 Base-Backbone interact. energy: -0.007 local terms energy: -92.745368 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -14.625 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -30.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -230.066230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.066230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.066230 (E_RNA) where: Base-Base interactions energy: -148.903 where: short stacking energy: -61.545 Base-Backbone interact. energy: 0.380 local terms energy: -81.542967 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -13.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -269.638237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.638237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.638237 (E_RNA) where: Base-Base interactions energy: -189.752 where: short stacking energy: -79.610 Base-Backbone interact. energy: -0.261 local terms energy: -79.624600 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -11.406 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -19.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -88.081720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.081720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.081720 (E_RNA) where: Base-Base interactions energy: -26.797 where: short stacking energy: -24.113 Base-Backbone interact. energy: -0.088 local terms energy: -61.197063 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -13.225 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -4.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -340.093384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.093384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.093384 (E_RNA) where: Base-Base interactions energy: -233.220 where: short stacking energy: -105.824 Base-Backbone interact. energy: -0.000 local terms energy: -106.872616 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -29.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -328.808470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.808470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.808470 (E_RNA) where: Base-Base interactions energy: -233.220 where: short stacking energy: -101.607 Base-Backbone interact. energy: -0.218 local terms energy: -95.370326 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -29.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -314.637839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.637839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.637839 (E_RNA) where: Base-Base interactions energy: -222.056 where: short stacking energy: -85.247 Base-Backbone interact. energy: -0.123 local terms energy: -92.458897 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -14.918 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -24.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -311.452256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.452256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.452256 (E_RNA) where: Base-Base interactions energy: -224.828 where: short stacking energy: -86.702 Base-Backbone interact. energy: -0.614 local terms energy: -86.010013 where: bonds (distance) C4'-P energy: -14.054 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -22.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -308.911982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.911982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.911982 (E_RNA) where: Base-Base interactions energy: -221.346 where: short stacking energy: -92.637 Base-Backbone interact. energy: -0.062 local terms energy: -87.503132 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -21.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -292.401238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.401238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.401238 (E_RNA) where: Base-Base interactions energy: -200.436 where: short stacking energy: -81.763 Base-Backbone interact. energy: -0.004 local terms energy: -91.961207 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -24.492 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: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -305.335484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.335484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.335484 (E_RNA) where: Base-Base interactions energy: -215.263 where: short stacking energy: -90.024 Base-Backbone interact. energy: -0.466 local terms energy: -89.606373 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -11.267 tors. eta vs tors. theta energy: -25.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -262.773906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.773906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.773906 (E_RNA) where: Base-Base interactions energy: -183.963 where: short stacking energy: -76.425 Base-Backbone interact. energy: -0.023 local terms energy: -78.787217 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -12.241 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -16.084 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: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -272.737891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.737891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.737891 (E_RNA) where: Base-Base interactions energy: -182.178 where: short stacking energy: -77.693 Base-Backbone interact. energy: -0.162 local terms energy: -90.398176 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -18.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -93.972749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.972749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.972749 (E_RNA) where: Base-Base interactions energy: -41.405 where: short stacking energy: -22.976 Base-Backbone interact. energy: -0.179 local terms energy: -52.388014 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -10.897 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: 1.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -328.062217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.062217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.062217 (E_RNA) where: Base-Base interactions energy: -233.387 where: short stacking energy: -100.159 Base-Backbone interact. energy: -0.366 local terms energy: -94.309716 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -12.820 tors. eta vs tors. theta energy: -30.270 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: 8 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -323.826768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.826768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.826768 (E_RNA) where: Base-Base interactions energy: -228.466 where: short stacking energy: -91.266 Base-Backbone interact. energy: -1.318 local terms energy: -94.043473 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -24.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -327.558624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.558624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.558624 (E_RNA) where: Base-Base interactions energy: -224.815 where: short stacking energy: -90.502 Base-Backbone interact. energy: -0.787 local terms energy: -101.956721 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -28.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -319.500918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.500918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.500918 (E_RNA) where: Base-Base interactions energy: -218.636 where: short stacking energy: -90.395 Base-Backbone interact. energy: -0.006 local terms energy: -100.858891 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -26.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -305.850876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.850876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.850876 (E_RNA) where: Base-Base interactions energy: -209.525 where: short stacking energy: -81.562 Base-Backbone interact. energy: -0.521 local terms energy: -95.804309 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -25.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -304.261955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.261955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.261955 (E_RNA) where: Base-Base interactions energy: -207.396 where: short stacking energy: -84.828 Base-Backbone interact. energy: -0.085 local terms energy: -96.780692 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -19.217 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -23.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -281.458141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.458141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.458141 (E_RNA) where: Base-Base interactions energy: -187.866 where: short stacking energy: -75.299 Base-Backbone interact. energy: -0.067 local terms energy: -93.525011 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -25.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -266.254069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.254069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.254069 (E_RNA) where: Base-Base interactions energy: -184.816 where: short stacking energy: -81.497 Base-Backbone interact. energy: -0.003 local terms energy: -81.434787 where: bonds (distance) C4'-P energy: -11.806 bonds (distance) P-C4' energy: -14.426 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -20.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -287.167464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.167464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.167464 (E_RNA) where: Base-Base interactions energy: -194.600 where: short stacking energy: -82.700 Base-Backbone interact. energy: -0.003 local terms energy: -92.565204 where: bonds (distance) C4'-P energy: -12.293 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -27.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -91.010198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.010198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.010198 (E_RNA) where: Base-Base interactions energy: -32.990 where: short stacking energy: -31.084 Base-Backbone interact. energy: -0.100 local terms energy: -57.920258 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -14.490 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -1.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -330.500681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.500681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.500681 (E_RNA) where: Base-Base interactions energy: -227.752 where: short stacking energy: -96.510 Base-Backbone interact. energy: -0.001 local terms energy: -102.747966 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -28.788 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: 112 Temperature: 0.950000 Total energy: -323.069501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.069501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.069501 (E_RNA) where: Base-Base interactions energy: -220.834 where: short stacking energy: -90.525 Base-Backbone interact. energy: -0.101 local terms energy: -102.135379 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -25.220 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: 3, replica: 9 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -311.279400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.279400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.279400 (E_RNA) where: Base-Base interactions energy: -218.369 where: short stacking energy: -93.853 Base-Backbone interact. energy: -0.079 local terms energy: -92.831442 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -25.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -316.412174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.412174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.412174 (E_RNA) where: Base-Base interactions energy: -224.122 where: short stacking energy: -95.145 Base-Backbone interact. energy: -0.707 local terms energy: -91.583524 where: bonds (distance) C4'-P energy: -11.394 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -28.142 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: 112 Temperature: 1.100000 Total energy: -315.539546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.539546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.539546 (E_RNA) where: Base-Base interactions energy: -215.658 where: short stacking energy: -91.598 Base-Backbone interact. energy: -0.029 local terms energy: -99.852675 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -28.906 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: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -292.885299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.885299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.885299 (E_RNA) where: Base-Base interactions energy: -204.694 where: short stacking energy: -80.826 Base-Backbone interact. energy: -0.484 local terms energy: -87.706984 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -23.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -271.845267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.845267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.845267 (E_RNA) where: Base-Base interactions energy: -188.365 where: short stacking energy: -72.718 Base-Backbone interact. energy: -0.172 local terms energy: -83.307688 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -20.297 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -18.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -293.382810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.382810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.382810 (E_RNA) where: Base-Base interactions energy: -207.099 where: short stacking energy: -81.708 Base-Backbone interact. energy: -0.257 local terms energy: -86.026375 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -20.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -279.335390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.335390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.335390 (E_RNA) where: Base-Base interactions energy: -197.679 where: short stacking energy: -78.490 Base-Backbone interact. energy: -0.020 local terms energy: -81.636779 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -6.430 tors. eta vs tors. theta energy: -24.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -90.794556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.794556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.794556 (E_RNA) where: Base-Base interactions energy: -27.823 where: short stacking energy: -27.823 Base-Backbone interact. energy: -0.149 local terms energy: -62.822453 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -12.867 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -5.884 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: 1, replica: 7 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -326.372102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.372102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.372102 (E_RNA) where: Base-Base interactions energy: -224.861 where: short stacking energy: -95.308 Base-Backbone interact. energy: -0.094 local terms energy: -101.417227 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -27.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -314.261743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.261743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.261743 (E_RNA) where: Base-Base interactions energy: -224.494 where: short stacking energy: -92.135 Base-Backbone interact. energy: -0.218 local terms energy: -89.550093 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -16.602 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -24.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -321.210214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.210214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.210214 (E_RNA) where: Base-Base interactions energy: -221.029 where: short stacking energy: -92.723 Base-Backbone interact. energy: -0.004 local terms energy: -100.177507 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -19.941 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -27.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -310.670957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.670957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.670957 (E_RNA) where: Base-Base interactions energy: -216.918 where: short stacking energy: -85.577 Base-Backbone interact. energy: -0.022 local terms energy: -93.731049 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -10.919 tors. eta vs tors. theta energy: -24.145 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: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -314.285156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.285156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.285156 (E_RNA) where: Base-Base interactions energy: -220.570 where: short stacking energy: -93.376 Base-Backbone interact. energy: -0.697 local terms energy: -93.017604 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -27.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -299.348052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.348052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.348052 (E_RNA) where: Base-Base interactions energy: -208.838 where: short stacking energy: -91.487 Base-Backbone interact. energy: -0.004 local terms energy: -90.506134 where: bonds (distance) C4'-P energy: -13.176 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -29.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -293.242607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.242607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.242607 (E_RNA) where: Base-Base interactions energy: -212.793 where: short stacking energy: -92.067 Base-Backbone interact. energy: -0.150 local terms energy: -80.299172 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -13.098 flat angles C4'-P-C4' energy: -13.966 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -24.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -282.964011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.964011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.964011 (E_RNA) where: Base-Base interactions energy: -211.337 where: short stacking energy: -76.978 Base-Backbone interact. energy: 1.332 local terms energy: -72.959041 where: bonds (distance) C4'-P energy: -10.334 bonds (distance) P-C4' energy: -11.888 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -18.068 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: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -285.429161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.429161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.429161 (E_RNA) where: Base-Base interactions energy: -198.239 where: short stacking energy: -76.479 Base-Backbone interact. energy: 0.015 local terms energy: -87.205536 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -21.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -111.990434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.990434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.990434 (E_RNA) where: Base-Base interactions energy: -50.044 where: short stacking energy: -37.071 Base-Backbone interact. energy: -0.638 local terms energy: -61.308660 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -13.840 flat angles C4'-P-C4' energy: -14.808 flat angles P-C4'-P energy: -7.155 tors. eta vs tors. theta energy: -5.863 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: 9 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -331.380501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.380501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.380501 (E_RNA) where: Base-Base interactions energy: -231.042 where: short stacking energy: -99.256 Base-Backbone interact. energy: -0.227 local terms energy: -100.111044 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -25.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -331.345216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.345216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.345216 (E_RNA) where: Base-Base interactions energy: -231.836 where: short stacking energy: -89.866 Base-Backbone interact. energy: 0.177 local terms energy: -99.686380 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -15.672 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -25.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -325.674502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.674502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.674502 (E_RNA) where: Base-Base interactions energy: -224.980 where: short stacking energy: -94.159 Base-Backbone interact. energy: -0.104 local terms energy: -100.590641 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -26.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -316.447697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.447697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.447697 (E_RNA) where: Base-Base interactions energy: -228.223 where: short stacking energy: -88.521 Base-Backbone interact. energy: -0.166 local terms energy: -88.058108 where: bonds (distance) C4'-P energy: -12.989 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -18.778 flat angles P-C4'-P energy: -12.738 tors. eta vs tors. theta energy: -25.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -322.900770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.900770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.900770 (E_RNA) where: Base-Base interactions energy: -222.760 where: short stacking energy: -96.221 Base-Backbone interact. energy: -0.170 local terms energy: -99.970650 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -20.929 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -27.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -289.411313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.411313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.411313 (E_RNA) where: Base-Base interactions energy: -202.840 where: short stacking energy: -83.821 Base-Backbone interact. energy: -0.105 local terms energy: -86.466085 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -16.720 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -12.591 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: 7, replica: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -293.093560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.093560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.093560 (E_RNA) where: Base-Base interactions energy: -202.668 where: short stacking energy: -88.686 Base-Backbone interact. energy: -0.068 local terms energy: -90.357967 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -26.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -227.810209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.810209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.810209 (E_RNA) where: Base-Base interactions energy: -147.565 where: short stacking energy: -60.864 Base-Backbone interact. energy: -0.252 local terms energy: -79.993164 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -16.408 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: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -268.895458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.895458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.895458 (E_RNA) where: Base-Base interactions energy: -187.971 where: short stacking energy: -79.026 Base-Backbone interact. energy: -0.203 local terms energy: -80.722070 where: bonds (distance) C4'-P energy: -12.237 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -20.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -94.731295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.731295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.731295 (E_RNA) where: Base-Base interactions energy: -27.600 where: short stacking energy: -24.246 Base-Backbone interact. energy: -0.287 local terms energy: -66.844216 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -6.964 tors. eta vs tors. theta energy: -8.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -324.006481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.006481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.006481 (E_RNA) where: Base-Base interactions energy: -229.436 where: short stacking energy: -102.296 Base-Backbone interact. energy: -0.042 local terms energy: -94.529178 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -16.142 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: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -325.112766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.112766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.112766 (E_RNA) where: Base-Base interactions energy: -228.408 where: short stacking energy: -86.711 Base-Backbone interact. energy: -1.196 local terms energy: -95.508610 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -26.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -326.452322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.452322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.452322 (E_RNA) where: Base-Base interactions energy: -227.560 where: short stacking energy: -89.448 Base-Backbone interact. energy: -0.056 local terms energy: -98.835697 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -19.917 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -24.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -314.122505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.122505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.122505 (E_RNA) where: Base-Base interactions energy: -228.067 where: short stacking energy: -90.093 Base-Backbone interact. energy: 0.785 local terms energy: -86.841005 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -23.510 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: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -307.340286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.340286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.340286 (E_RNA) where: Base-Base interactions energy: -220.989 where: short stacking energy: -86.975 Base-Backbone interact. energy: 2.996 local terms energy: -89.346688 where: bonds (distance) C4'-P energy: -14.845 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -21.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -304.354823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.354823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.354823 (E_RNA) where: Base-Base interactions energy: -218.095 where: short stacking energy: -86.368 Base-Backbone interact. energy: -0.322 local terms energy: -85.937657 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -22.232 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: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -295.642933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.642933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.642933 (E_RNA) where: Base-Base interactions energy: -206.505 where: short stacking energy: -77.670 Base-Backbone interact. energy: -0.134 local terms energy: -89.004072 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -21.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -287.220928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.220928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.220928 (E_RNA) where: Base-Base interactions energy: -202.468 where: short stacking energy: -83.765 Base-Backbone interact. energy: -0.158 local terms energy: -84.594733 where: bonds (distance) C4'-P energy: -8.682 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -22.851 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: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -256.641391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.641391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.641391 (E_RNA) where: Base-Base interactions energy: -179.681 where: short stacking energy: -69.770 Base-Backbone interact. energy: 2.221 local terms energy: -79.181870 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -11.833 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -16.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -96.540602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.540602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.540602 (E_RNA) where: Base-Base interactions energy: -31.668 where: short stacking energy: -28.467 Base-Backbone interact. energy: -0.207 local terms energy: -64.665895 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -5.965 tors. eta vs tors. theta energy: -5.528 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: 9 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -327.811622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.811622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.811622 (E_RNA) where: Base-Base interactions energy: -234.254 where: short stacking energy: -96.739 Base-Backbone interact. energy: 0.464 local terms energy: -94.021782 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -9.763 tors. eta vs tors. theta energy: -24.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -321.974345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.974345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.974345 (E_RNA) where: Base-Base interactions energy: -217.176 where: short stacking energy: -100.228 Base-Backbone interact. energy: -0.005 local terms energy: -104.793279 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -28.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -320.798754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.798754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.798754 (E_RNA) where: Base-Base interactions energy: -223.459 where: short stacking energy: -90.399 Base-Backbone interact. energy: -0.187 local terms energy: -97.151970 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -17.472 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -25.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -321.420020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.420020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.420020 (E_RNA) where: Base-Base interactions energy: -223.326 where: short stacking energy: -98.445 Base-Backbone interact. energy: 0.944 local terms energy: -99.037783 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -26.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -308.528092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.528092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.528092 (E_RNA) where: Base-Base interactions energy: -215.802 where: short stacking energy: -89.121 Base-Backbone interact. energy: 2.392 local terms energy: -95.117738 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -26.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -305.436834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.436834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.436834 (E_RNA) where: Base-Base interactions energy: -204.366 where: short stacking energy: -86.334 Base-Backbone interact. energy: -0.001 local terms energy: -101.069774 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -17.058 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -24.130 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: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -296.929972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.929972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.929972 (E_RNA) where: Base-Base interactions energy: -204.366 where: short stacking energy: -86.126 Base-Backbone interact. energy: -0.089 local terms energy: -92.474917 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -13.704 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -27.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -281.061028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.061028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.061028 (E_RNA) where: Base-Base interactions energy: -191.796 where: short stacking energy: -82.945 Base-Backbone interact. energy: 0.634 local terms energy: -89.898700 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -15.509 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -22.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -271.285435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.285435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.285435 (E_RNA) where: Base-Base interactions energy: -194.508 where: short stacking energy: -80.790 Base-Backbone interact. energy: 0.008 local terms energy: -76.784879 where: bonds (distance) C4'-P energy: -12.658 bonds (distance) P-C4' energy: -7.292 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -25.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -94.619872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.619872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.619872 (E_RNA) where: Base-Base interactions energy: -41.551 where: short stacking energy: -36.802 Base-Backbone interact. energy: -0.130 local terms energy: -52.939585 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -14.481 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -5.512 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: 1, replica: 9 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -337.745210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.745210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.745210 (E_RNA) where: Base-Base interactions energy: -240.842 where: short stacking energy: -92.273 Base-Backbone interact. energy: 0.388 local terms energy: -97.291129 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -25.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -323.354348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.354348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.354348 (E_RNA) where: Base-Base interactions energy: -227.742 where: short stacking energy: -84.483 Base-Backbone interact. energy: -0.682 local terms energy: -94.929886 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -23.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -309.049324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.049324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.049324 (E_RNA) where: Base-Base interactions energy: -207.871 where: short stacking energy: -84.140 Base-Backbone interact. energy: -1.004 local terms energy: -100.174360 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -26.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -325.154280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.154280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.154280 (E_RNA) where: Base-Base interactions energy: -231.350 where: short stacking energy: -93.224 Base-Backbone interact. energy: -0.055 local terms energy: -93.749100 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -26.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -310.450036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.450036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.450036 (E_RNA) where: Base-Base interactions energy: -226.326 where: short stacking energy: -89.065 Base-Backbone interact. energy: 0.163 local terms energy: -84.287300 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -22.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -304.730390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.730390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.730390 (E_RNA) where: Base-Base interactions energy: -208.372 where: short stacking energy: -84.076 Base-Backbone interact. energy: -0.088 local terms energy: -96.270037 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -19.910 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -23.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -294.071517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.071517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.071517 (E_RNA) where: Base-Base interactions energy: -196.964 where: short stacking energy: -77.488 Base-Backbone interact. energy: -0.256 local terms energy: -96.852355 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -22.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -268.713286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.713286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.713286 (E_RNA) where: Base-Base interactions energy: -193.143 where: short stacking energy: -74.860 Base-Backbone interact. energy: -0.093 local terms energy: -75.477339 where: bonds (distance) C4'-P energy: -11.297 bonds (distance) P-C4' energy: -13.244 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -22.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -268.222311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.222311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.222311 (E_RNA) where: Base-Base interactions energy: -190.994 where: short stacking energy: -75.955 Base-Backbone interact. energy: 1.259 local terms energy: -78.486842 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -13.133 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: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -94.956663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.956663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.956663 (E_RNA) where: Base-Base interactions energy: -30.723 where: short stacking energy: -30.723 Base-Backbone interact. energy: -0.098 local terms energy: -64.135999 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -6.382 tors. eta vs tors. theta energy: -3.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -330.341041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.341041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.341041 (E_RNA) where: Base-Base interactions energy: -235.072 where: short stacking energy: -90.726 Base-Backbone interact. energy: -0.059 local terms energy: -95.210432 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -6.057 tors. eta vs tors. theta energy: -25.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -329.090980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.090980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.090980 (E_RNA) where: Base-Base interactions energy: -229.304 where: short stacking energy: -88.997 Base-Backbone interact. energy: 0.191 local terms energy: -99.977081 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -13.213 tors. eta vs tors. theta energy: -25.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -317.182132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.182132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.182132 (E_RNA) where: Base-Base interactions energy: -217.116 where: short stacking energy: -88.713 Base-Backbone interact. energy: -0.051 local terms energy: -100.014794 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -17.324 flat angles C4'-P-C4' energy: -20.364 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -28.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -325.479357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.479357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.479357 (E_RNA) where: Base-Base interactions energy: -225.954 where: short stacking energy: -86.468 Base-Backbone interact. energy: -0.244 local terms energy: -99.281659 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -21.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -299.562044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.562044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.562044 (E_RNA) where: Base-Base interactions energy: -208.474 where: short stacking energy: -81.103 Base-Backbone interact. energy: -0.104 local terms energy: -90.983892 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -24.083 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: 2 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -302.635852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.635852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.635852 (E_RNA) where: Base-Base interactions energy: -211.714 where: short stacking energy: -86.226 Base-Backbone interact. energy: -0.118 local terms energy: -90.804131 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -24.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -282.384448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.384448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.384448 (E_RNA) where: Base-Base interactions energy: -197.971 where: short stacking energy: -77.777 Base-Backbone interact. energy: -0.135 local terms energy: -84.277634 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -18.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -278.685777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.685777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.685777 (E_RNA) where: Base-Base interactions energy: -193.785 where: short stacking energy: -81.721 Base-Backbone interact. energy: -0.307 local terms energy: -84.594106 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -7.494 tors. eta vs tors. theta energy: -22.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -263.238302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.238302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.238302 (E_RNA) where: Base-Base interactions energy: -186.426 where: short stacking energy: -69.469 Base-Backbone interact. energy: -0.162 local terms energy: -76.649800 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -10.986 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -16.683 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: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -105.204897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.204897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.204897 (E_RNA) where: Base-Base interactions energy: -40.909 where: short stacking energy: -40.239 Base-Backbone interact. energy: -0.127 local terms energy: -64.168160 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -7.901 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: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -323.123731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.123731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.123731 (E_RNA) where: Base-Base interactions energy: -227.970 where: short stacking energy: -84.490 Base-Backbone interact. energy: -0.294 local terms energy: -94.859894 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -23.180 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: 119 Temperature: 0.950000 Total energy: -326.217128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.217128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.217128 (E_RNA) where: Base-Base interactions energy: -230.724 where: short stacking energy: -90.637 Base-Backbone interact. energy: -0.234 local terms energy: -95.258327 where: bonds (distance) C4'-P energy: -13.264 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -28.221 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: 3, replica: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -321.707627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.707627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.707627 (E_RNA) where: Base-Base interactions energy: -224.221 where: short stacking energy: -89.509 Base-Backbone interact. energy: -0.101 local terms energy: -97.386405 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -25.658 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: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -308.998216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.998216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.998216 (E_RNA) where: Base-Base interactions energy: -210.270 where: short stacking energy: -91.021 Base-Backbone interact. energy: -0.668 local terms energy: -98.059748 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -25.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -309.284755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.284755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.284755 (E_RNA) where: Base-Base interactions energy: -214.285 where: short stacking energy: -80.307 Base-Backbone interact. energy: -0.703 local terms energy: -94.296714 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -18.380 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -23.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -284.162163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.162163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.162163 (E_RNA) where: Base-Base interactions energy: -191.497 where: short stacking energy: -86.460 Base-Backbone interact. energy: -0.267 local terms energy: -92.398917 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -16.762 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -20.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -306.918256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.918256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.918256 (E_RNA) where: Base-Base interactions energy: -220.803 where: short stacking energy: -95.019 Base-Backbone interact. energy: -0.631 local terms energy: -85.484138 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -13.123 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: -26.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -265.042808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.042808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.042808 (E_RNA) where: Base-Base interactions energy: -180.139 where: short stacking energy: -73.358 Base-Backbone interact. energy: 2.740 local terms energy: -87.644020 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -21.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -291.692818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.692818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.692818 (E_RNA) where: Base-Base interactions energy: -207.385 where: short stacking energy: -85.889 Base-Backbone interact. energy: -1.371 local terms energy: -82.936313 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -17.109 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -21.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -83.755049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.755049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.755049 (E_RNA) where: Base-Base interactions energy: -31.586 where: short stacking energy: -26.562 Base-Backbone interact. energy: 0.006 local terms energy: -52.175401 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -12.262 flat angles P-C4'-P energy: -7.011 tors. eta vs tors. theta energy: 2.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -324.237296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.237296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.237296 (E_RNA) where: Base-Base interactions energy: -230.693 where: short stacking energy: -87.777 Base-Backbone interact. energy: 0.471 local terms energy: -94.015111 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -18.747 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -24.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -319.027811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.027811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.027811 (E_RNA) where: Base-Base interactions energy: -216.104 where: short stacking energy: -84.710 Base-Backbone interact. energy: 0.189 local terms energy: -103.112413 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -23.289 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -25.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -319.034093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.034093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.034093 (E_RNA) where: Base-Base interactions energy: -221.231 where: short stacking energy: -94.031 Base-Backbone interact. energy: -0.421 local terms energy: -97.382432 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -12.751 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -29.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -316.928799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.928799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.928799 (E_RNA) where: Base-Base interactions energy: -222.011 where: short stacking energy: -83.299 Base-Backbone interact. energy: -0.003 local terms energy: -94.914746 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -26.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -311.165770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.165770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.165770 (E_RNA) where: Base-Base interactions energy: -215.720 where: short stacking energy: -91.184 Base-Backbone interact. energy: -0.001 local terms energy: -95.445687 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -26.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -302.158400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.158400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.158400 (E_RNA) where: Base-Base interactions energy: -209.680 where: short stacking energy: -92.916 Base-Backbone interact. energy: -0.299 local terms energy: -92.179674 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -26.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -269.660459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.660459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.660459 (E_RNA) where: Base-Base interactions energy: -189.981 where: short stacking energy: -77.719 Base-Backbone interact. energy: -0.010 local terms energy: -79.669706 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -11.629 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -19.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -278.237754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.237754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.237754 (E_RNA) where: Base-Base interactions energy: -198.569 where: short stacking energy: -84.093 Base-Backbone interact. energy: -0.022 local terms energy: -79.645837 where: bonds (distance) C4'-P energy: -12.300 bonds (distance) P-C4' energy: -15.946 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -11.782 tors. eta vs tors. theta energy: -22.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -267.375296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.375296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.375296 (E_RNA) where: Base-Base interactions energy: -179.303 where: short stacking energy: -74.073 Base-Backbone interact. energy: -0.337 local terms energy: -87.735729 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -20.138 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: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -113.253063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.253063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.253063 (E_RNA) where: Base-Base interactions energy: -62.056 where: short stacking energy: -37.008 Base-Backbone interact. energy: -0.196 local terms energy: -51.001351 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -13.310 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -2.528 tors. eta vs tors. theta energy: -3.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -325.930367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.930367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.930367 (E_RNA) where: Base-Base interactions energy: -228.988 where: short stacking energy: -89.560 Base-Backbone interact. energy: 0.107 local terms energy: -97.049337 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -13.626 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -25.784 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: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -328.462818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.462818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.462818 (E_RNA) where: Base-Base interactions energy: -236.376 where: short stacking energy: -94.784 Base-Backbone interact. energy: -0.639 local terms energy: -91.448409 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -25.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -308.855973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.855973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.855973 (E_RNA) where: Base-Base interactions energy: -220.918 where: short stacking energy: -89.095 Base-Backbone interact. energy: -0.280 local terms energy: -87.657792 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -20.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -308.597096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.597096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.597096 (E_RNA) where: Base-Base interactions energy: -217.837 where: short stacking energy: -89.670 Base-Backbone interact. energy: -0.010 local terms energy: -90.749612 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -26.811 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: 121 Temperature: 1.100000 Total energy: -299.394940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.394940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.394940 (E_RNA) where: Base-Base interactions energy: -207.733 where: short stacking energy: -89.282 Base-Backbone interact. energy: -0.068 local terms energy: -91.594605 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -24.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -280.113477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.113477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.113477 (E_RNA) where: Base-Base interactions energy: -203.485 where: short stacking energy: -83.848 Base-Backbone interact. energy: -0.309 local terms energy: -76.319705 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -6.323 tors. eta vs tors. theta energy: -19.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -291.807540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.807540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.807540 (E_RNA) where: Base-Base interactions energy: -209.010 where: short stacking energy: -82.968 Base-Backbone interact. energy: -0.151 local terms energy: -82.645970 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -11.243 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -24.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -293.114624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.114624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.114624 (E_RNA) where: Base-Base interactions energy: -204.148 where: short stacking energy: -85.168 Base-Backbone interact. energy: -0.167 local terms energy: -88.799605 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -13.706 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -23.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -273.100995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.100995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.100995 (E_RNA) where: Base-Base interactions energy: -195.725 where: short stacking energy: -73.731 Base-Backbone interact. energy: -0.084 local terms energy: -77.292355 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -12.401 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -19.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -94.840266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.840266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.840266 (E_RNA) where: Base-Base interactions energy: -41.369 where: short stacking energy: -34.888 Base-Backbone interact. energy: -0.113 local terms energy: -53.357743 where: bonds (distance) C4'-P energy: -14.639 bonds (distance) P-C4' energy: -10.921 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -2.139 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: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -334.119338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.119338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.119338 (E_RNA) where: Base-Base interactions energy: -237.392 where: short stacking energy: -93.330 Base-Backbone interact. energy: -0.099 local terms energy: -96.628118 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -25.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -332.764672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.764672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.764672 (E_RNA) where: Base-Base interactions energy: -226.670 where: short stacking energy: -96.028 Base-Backbone interact. energy: -0.493 local terms energy: -105.601098 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -30.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -325.175037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.175037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.175037 (E_RNA) where: Base-Base interactions energy: -225.492 where: short stacking energy: -95.713 Base-Backbone interact. energy: -0.017 local terms energy: -99.665979 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -29.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -309.486521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.486521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.486521 (E_RNA) where: Base-Base interactions energy: -211.279 where: short stacking energy: -88.808 Base-Backbone interact. energy: -0.011 local terms energy: -98.196615 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -30.448 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: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -283.502028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.502028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.502028 (E_RNA) where: Base-Base interactions energy: -194.011 where: short stacking energy: -82.594 Base-Backbone interact. energy: -0.002 local terms energy: -89.488473 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -23.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -300.851833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.851833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.851833 (E_RNA) where: Base-Base interactions energy: -212.698 where: short stacking energy: -88.250 Base-Backbone interact. energy: -0.598 local terms energy: -87.555331 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -12.706 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -24.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -293.420416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.420416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.420416 (E_RNA) where: Base-Base interactions energy: -210.028 where: short stacking energy: -86.117 Base-Backbone interact. energy: -0.143 local terms energy: -83.249880 where: bonds (distance) C4'-P energy: -11.185 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: -23.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -278.637366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.637366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.637366 (E_RNA) where: Base-Base interactions energy: -196.057 where: short stacking energy: -79.123 Base-Backbone interact. energy: -0.110 local terms energy: -82.470911 where: bonds (distance) C4'-P energy: -16.290 bonds (distance) P-C4' energy: -15.959 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -20.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -274.638484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.638484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.638484 (E_RNA) where: Base-Base interactions energy: -193.947 where: short stacking energy: -69.531 Base-Backbone interact. energy: -0.154 local terms energy: -80.537129 where: bonds (distance) C4'-P energy: -10.532 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -18.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -95.452074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.452074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.452074 (E_RNA) where: Base-Base interactions energy: -37.781 where: short stacking energy: -36.906 Base-Backbone interact. energy: 0.658 local terms energy: -58.328525 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -8.296 tors. eta vs tors. theta energy: -1.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -329.493306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.493306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.493306 (E_RNA) where: Base-Base interactions energy: -232.150 where: short stacking energy: -95.549 Base-Backbone interact. energy: -0.334 local terms energy: -97.009927 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -24.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -321.806178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.806178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.806178 (E_RNA) where: Base-Base interactions energy: -226.605 where: short stacking energy: -93.581 Base-Backbone interact. energy: -0.802 local terms energy: -94.399253 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -13.488 flat angles C4'-P-C4' energy: -22.768 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -26.811 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: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -323.623419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.623419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.623419 (E_RNA) where: Base-Base interactions energy: -228.869 where: short stacking energy: -94.534 Base-Backbone interact. energy: -0.138 local terms energy: -94.616332 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -26.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -310.739441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.739441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.739441 (E_RNA) where: Base-Base interactions energy: -204.796 where: short stacking energy: -98.960 Base-Backbone interact. energy: -0.017 local terms energy: -105.926292 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -31.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -301.946021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.946021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.946021 (E_RNA) where: Base-Base interactions energy: -203.837 where: short stacking energy: -87.404 Base-Backbone interact. energy: -0.159 local terms energy: -97.950095 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -28.752 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: 123 Temperature: 1.150000 Total energy: -300.815705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.815705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.815705 (E_RNA) where: Base-Base interactions energy: -215.896 where: short stacking energy: -95.888 Base-Backbone interact. energy: -0.023 local terms energy: -84.897070 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -14.563 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -26.222 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: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -291.893315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.893315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.893315 (E_RNA) where: Base-Base interactions energy: -207.221 where: short stacking energy: -89.259 Base-Backbone interact. energy: -0.662 local terms energy: -84.009553 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -17.403 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -22.490 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: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -290.873574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.873574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.873574 (E_RNA) where: Base-Base interactions energy: -202.240 where: short stacking energy: -86.280 Base-Backbone interact. energy: 0.359 local terms energy: -88.991590 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -23.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -274.943480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.943480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.943480 (E_RNA) where: Base-Base interactions energy: -194.815 where: short stacking energy: -76.830 Base-Backbone interact. energy: -0.089 local terms energy: -80.039786 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -15.426 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -18.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -104.734655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.734655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.734655 (E_RNA) where: Base-Base interactions energy: -42.386 where: short stacking energy: -26.037 Base-Backbone interact. energy: 1.647 local terms energy: -63.995746 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: 1.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -330.641123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.641123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.641123 (E_RNA) where: Base-Base interactions energy: -230.863 where: short stacking energy: -95.425 Base-Backbone interact. energy: -0.037 local terms energy: -99.741450 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -28.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -322.125615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.125615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.125615 (E_RNA) where: Base-Base interactions energy: -225.836 where: short stacking energy: -97.472 Base-Backbone interact. energy: -0.153 local terms energy: -96.136515 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -16.534 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -28.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -321.248832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.248832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.248832 (E_RNA) where: Base-Base interactions energy: -223.802 where: short stacking energy: -101.416 Base-Backbone interact. energy: -0.046 local terms energy: -97.400802 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -15.344 flat angles C4'-P-C4' energy: -22.136 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -29.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -320.096879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.096879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.096879 (E_RNA) where: Base-Base interactions energy: -219.883 where: short stacking energy: -93.304 Base-Backbone interact. energy: -0.028 local terms energy: -100.186097 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -26.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -294.461773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.461773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.461773 (E_RNA) where: Base-Base interactions energy: -211.595 where: short stacking energy: -83.277 Base-Backbone interact. energy: -0.248 local terms energy: -82.618064 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -7.042 flat angles C4'-P-C4' energy: -17.315 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -22.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -289.608420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.608420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.608420 (E_RNA) where: Base-Base interactions energy: -194.366 where: short stacking energy: -80.131 Base-Backbone interact. energy: -0.598 local terms energy: -94.643755 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -21.854 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: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -278.035348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.035348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.035348 (E_RNA) where: Base-Base interactions energy: -191.490 where: short stacking energy: -78.551 Base-Backbone interact. energy: -0.954 local terms energy: -85.591645 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -17.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -269.869678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.869678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.869678 (E_RNA) where: Base-Base interactions energy: -192.915 where: short stacking energy: -68.860 Base-Backbone interact. energy: -0.461 local terms energy: -76.494006 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -13.367 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -17.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -285.626080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.626080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.626080 (E_RNA) where: Base-Base interactions energy: -198.860 where: short stacking energy: -83.476 Base-Backbone interact. energy: -0.255 local terms energy: -86.510993 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -10.361 tors. eta vs tors. theta energy: -23.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -112.351229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.351229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.351229 (E_RNA) where: Base-Base interactions energy: -53.758 where: short stacking energy: -36.193 Base-Backbone interact. energy: 2.191 local terms energy: -60.783853 where: bonds (distance) C4'-P energy: -8.180 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -5.287 tors. eta vs tors. theta energy: -8.109 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: 8 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -329.929891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.929891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.929891 (E_RNA) where: Base-Base interactions energy: -231.091 where: short stacking energy: -94.440 Base-Backbone interact. energy: -0.090 local terms energy: -98.748949 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -13.369 tors. eta vs tors. theta energy: -27.547 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: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -324.781000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.781000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.781000 (E_RNA) where: Base-Base interactions energy: -228.541 where: short stacking energy: -95.798 Base-Backbone interact. energy: -0.001 local terms energy: -96.239554 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -19.332 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -26.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -322.497416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.497416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.497416 (E_RNA) where: Base-Base interactions energy: -230.441 where: short stacking energy: -86.994 Base-Backbone interact. energy: 0.034 local terms energy: -92.091299 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -25.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -304.838265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.838265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.838265 (E_RNA) where: Base-Base interactions energy: -212.584 where: short stacking energy: -83.870 Base-Backbone interact. energy: -0.006 local terms energy: -92.248245 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -23.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -315.970607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.970607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.970607 (E_RNA) where: Base-Base interactions energy: -219.921 where: short stacking energy: -98.334 Base-Backbone interact. energy: -0.006 local terms energy: -96.043024 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -19.077 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -29.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -285.295055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.295055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.295055 (E_RNA) where: Base-Base interactions energy: -189.462 where: short stacking energy: -82.597 Base-Backbone interact. energy: -0.236 local terms energy: -95.596804 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -25.378 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: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -293.386503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.386503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.386503 (E_RNA) where: Base-Base interactions energy: -211.253 where: short stacking energy: -87.438 Base-Backbone interact. energy: -0.023 local terms energy: -82.110393 where: bonds (distance) C4'-P energy: -12.125 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -16.413 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -25.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -275.263668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.263668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.263668 (E_RNA) where: Base-Base interactions energy: -191.714 where: short stacking energy: -81.406 Base-Backbone interact. energy: -1.334 local terms energy: -82.216070 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: -22.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -262.684299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.684299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.684299 (E_RNA) where: Base-Base interactions energy: -180.518 where: short stacking energy: -74.469 Base-Backbone interact. energy: -0.512 local terms energy: -81.655097 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -20.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -103.297104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.297104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.297104 (E_RNA) where: Base-Base interactions energy: -42.966 where: short stacking energy: -24.378 Base-Backbone interact. energy: 0.573 local terms energy: -60.903875 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -16.658 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -8.299 tors. eta vs tors. theta energy: -0.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -332.835236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.835236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.835236 (E_RNA) where: Base-Base interactions energy: -228.240 where: short stacking energy: -96.097 Base-Backbone interact. energy: -0.029 local terms energy: -104.566139 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: -28.887 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: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -329.296049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.296049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.296049 (E_RNA) where: Base-Base interactions energy: -221.045 where: short stacking energy: -97.169 Base-Backbone interact. energy: -0.176 local terms energy: -108.074598 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -28.514 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: 10 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -319.624651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.624651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.624651 (E_RNA) where: Base-Base interactions energy: -228.404 where: short stacking energy: -80.239 Base-Backbone interact. energy: -0.267 local terms energy: -90.953843 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -18.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -309.373172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.373172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.373172 (E_RNA) where: Base-Base interactions energy: -217.344 where: short stacking energy: -79.780 Base-Backbone interact. energy: -0.025 local terms energy: -92.003524 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -6.804 tors. eta vs tors. theta energy: -24.909 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: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -304.175378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.175378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.175378 (E_RNA) where: Base-Base interactions energy: -213.071 where: short stacking energy: -88.755 Base-Backbone interact. energy: -0.407 local terms energy: -90.697825 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -27.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -281.634575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.634575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.634575 (E_RNA) where: Base-Base interactions energy: -199.986 where: short stacking energy: -82.033 Base-Backbone interact. energy: -0.353 local terms energy: -81.296173 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -14.280 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -22.053 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: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -292.406569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.406569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.406569 (E_RNA) where: Base-Base interactions energy: -200.706 where: short stacking energy: -78.152 Base-Backbone interact. energy: -0.200 local terms energy: -91.500832 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -19.556 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -22.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -279.481158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.481158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.481158 (E_RNA) where: Base-Base interactions energy: -200.789 where: short stacking energy: -78.379 Base-Backbone interact. energy: -0.213 local terms energy: -78.479421 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -15.689 flat angles C4'-P-C4' energy: -14.957 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -21.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -279.279426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.279426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.279426 (E_RNA) where: Base-Base interactions energy: -193.692 where: short stacking energy: -77.525 Base-Backbone interact. energy: -0.007 local terms energy: -85.580955 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -11.794 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -23.407 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: 10, replica: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -90.349515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.349515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.349515 (E_RNA) where: Base-Base interactions energy: -34.217 where: short stacking energy: -25.919 Base-Backbone interact. energy: 0.477 local terms energy: -56.608959 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: 1.094 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: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -336.506463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.506463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.506463 (E_RNA) where: Base-Base interactions energy: -229.540 where: short stacking energy: -96.978 Base-Backbone interact. energy: -0.093 local terms energy: -106.873506 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -17.421 tors. eta vs tors. theta energy: -28.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -324.980809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.980809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.980809 (E_RNA) where: Base-Base interactions energy: -229.744 where: short stacking energy: -89.631 Base-Backbone interact. energy: -0.035 local terms energy: -95.200925 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -22.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -322.522781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.522781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.522781 (E_RNA) where: Base-Base interactions energy: -227.872 where: short stacking energy: -87.267 Base-Backbone interact. energy: -0.065 local terms energy: -94.586102 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -24.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -322.233630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.233630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.233630 (E_RNA) where: Base-Base interactions energy: -228.299 where: short stacking energy: -92.325 Base-Backbone interact. energy: -0.077 local terms energy: -93.857182 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -24.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -306.316131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.316131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.316131 (E_RNA) where: Base-Base interactions energy: -219.930 where: short stacking energy: -80.728 Base-Backbone interact. energy: 0.068 local terms energy: -86.454060 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -12.635 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -16.538 tors. eta vs tors. theta energy: -21.318 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: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -293.343342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.343342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.343342 (E_RNA) where: Base-Base interactions energy: -202.056 where: short stacking energy: -78.450 Base-Backbone interact. energy: -0.174 local terms energy: -91.112925 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -20.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -280.836659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.836659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.836659 (E_RNA) where: Base-Base interactions energy: -191.511 where: short stacking energy: -86.662 Base-Backbone interact. energy: -0.081 local terms energy: -89.244514 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -22.012 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: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -276.917037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.917037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.917037 (E_RNA) where: Base-Base interactions energy: -186.246 where: short stacking energy: -80.847 Base-Backbone interact. energy: -0.217 local terms energy: -90.454225 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -18.766 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -24.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -276.803376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.803376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.803376 (E_RNA) where: Base-Base interactions energy: -187.640 where: short stacking energy: -76.470 Base-Backbone interact. energy: -1.055 local terms energy: -88.109015 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -22.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -95.932793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.932793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.932793 (E_RNA) where: Base-Base interactions energy: -30.136 where: short stacking energy: -28.014 Base-Backbone interact. energy: -0.284 local terms energy: -65.513092 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -15.422 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -10.605 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: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -332.413241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.413241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.413241 (E_RNA) where: Base-Base interactions energy: -226.530 where: short stacking energy: -103.120 Base-Backbone interact. energy: -0.002 local terms energy: -105.881050 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -20.837 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -30.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -333.281867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.281867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.281867 (E_RNA) where: Base-Base interactions energy: -228.199 where: short stacking energy: -96.173 Base-Backbone interact. energy: -0.009 local terms energy: -105.074217 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -21.198 flat angles C4'-P-C4' energy: -19.509 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -29.427 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: 10 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -320.235851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.235851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.235851 (E_RNA) where: Base-Base interactions energy: -230.498 where: short stacking energy: -97.688 Base-Backbone interact. energy: -0.002 local terms energy: -89.736510 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -25.960 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: 4, replica: 7 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -325.832631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.832631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.832631 (E_RNA) where: Base-Base interactions energy: -225.473 where: short stacking energy: -92.334 Base-Backbone interact. energy: -0.115 local terms energy: -100.244434 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -29.740 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: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -306.539597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.539597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.539597 (E_RNA) where: Base-Base interactions energy: -216.943 where: short stacking energy: -84.681 Base-Backbone interact. energy: -0.177 local terms energy: -89.419060 where: bonds (distance) C4'-P energy: -13.048 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -25.631 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: 9 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -306.595215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.595215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.595215 (E_RNA) where: Base-Base interactions energy: -210.765 where: short stacking energy: -88.578 Base-Backbone interact. energy: 0.151 local terms energy: -95.981863 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -24.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -272.573321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.573321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.573321 (E_RNA) where: Base-Base interactions energy: -189.776 where: short stacking energy: -79.180 Base-Backbone interact. energy: -0.074 local terms energy: -82.723063 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -19.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -271.866493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.866493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.866493 (E_RNA) where: Base-Base interactions energy: -187.446 where: short stacking energy: -79.928 Base-Backbone interact. energy: -0.099 local terms energy: -84.321462 where: bonds (distance) C4'-P energy: -13.715 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -23.001 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: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -265.761283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.761283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.761283 (E_RNA) where: Base-Base interactions energy: -174.494 where: short stacking energy: -77.450 Base-Backbone interact. energy: -0.550 local terms energy: -90.717121 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -22.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -89.725390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.725390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.725390 (E_RNA) where: Base-Base interactions energy: -37.373 where: short stacking energy: -37.285 Base-Backbone interact. energy: 0.198 local terms energy: -52.550409 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -13.353 flat angles P-C4'-P energy: -7.411 tors. eta vs tors. theta energy: 0.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -330.544556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.544556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.544556 (E_RNA) where: Base-Base interactions energy: -227.245 where: short stacking energy: -98.574 Base-Backbone interact. energy: -0.342 local terms energy: -102.956976 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -27.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -321.698713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.698713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.698713 (E_RNA) where: Base-Base interactions energy: -221.411 where: short stacking energy: -92.324 Base-Backbone interact. energy: -0.005 local terms energy: -100.282503 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -22.932 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -27.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -323.771570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.771570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.771570 (E_RNA) where: Base-Base interactions energy: -226.491 where: short stacking energy: -97.439 Base-Backbone interact. energy: -0.014 local terms energy: -97.266736 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -13.371 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -26.837 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: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -319.533166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.533166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.533166 (E_RNA) where: Base-Base interactions energy: -223.897 where: short stacking energy: -95.406 Base-Backbone interact. energy: -0.290 local terms energy: -95.346032 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -28.711 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: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -309.506168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.506168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.506168 (E_RNA) where: Base-Base interactions energy: -211.526 where: short stacking energy: -88.656 Base-Backbone interact. energy: 0.090 local terms energy: -98.070263 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -17.428 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -30.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -300.772672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.772672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.772672 (E_RNA) where: Base-Base interactions energy: -213.637 where: short stacking energy: -77.969 Base-Backbone interact. energy: -0.597 local terms energy: -86.539083 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -10.521 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -27.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -288.287771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.287771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.287771 (E_RNA) where: Base-Base interactions energy: -202.286 where: short stacking energy: -81.329 Base-Backbone interact. energy: -0.021 local terms energy: -85.979890 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -14.888 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -8.734 tors. eta vs tors. theta energy: -23.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -268.038177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.038177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.038177 (E_RNA) where: Base-Base interactions energy: -178.808 where: short stacking energy: -73.578 Base-Backbone interact. energy: -0.761 local terms energy: -88.468690 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -18.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -252.463809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.463809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.463809 (E_RNA) where: Base-Base interactions energy: -171.394 where: short stacking energy: -68.278 Base-Backbone interact. energy: -0.011 local terms energy: -81.058844 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -17.315 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: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -87.478457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.478457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.478457 (E_RNA) where: Base-Base interactions energy: -29.088 where: short stacking energy: -23.756 Base-Backbone interact. energy: -0.460 local terms energy: -57.930052 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -14.135 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: 1.400 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: 10 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -327.801724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.801724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.801724 (E_RNA) where: Base-Base interactions energy: -227.049 where: short stacking energy: -96.337 Base-Backbone interact. energy: -0.071 local terms energy: -100.681706 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -24.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -324.218072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.218072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.218072 (E_RNA) where: Base-Base interactions energy: -228.185 where: short stacking energy: -89.454 Base-Backbone interact. energy: -0.214 local terms energy: -95.818851 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -25.972 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: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -323.129414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.129414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.129414 (E_RNA) where: Base-Base interactions energy: -221.498 where: short stacking energy: -96.966 Base-Backbone interact. energy: -0.001 local terms energy: -101.630280 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -28.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -324.059346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.059346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.059346 (E_RNA) where: Base-Base interactions energy: -226.419 where: short stacking energy: -92.892 Base-Backbone interact. energy: -0.047 local terms energy: -97.592638 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -29.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -314.903795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.903795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.903795 (E_RNA) where: Base-Base interactions energy: -219.427 where: short stacking energy: -89.920 Base-Backbone interact. energy: -0.015 local terms energy: -95.462335 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -24.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -306.011313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.011313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.011313 (E_RNA) where: Base-Base interactions energy: -220.793 where: short stacking energy: -85.566 Base-Backbone interact. energy: -0.774 local terms energy: -84.444648 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -15.589 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -23.307 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: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -282.156507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.156507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.156507 (E_RNA) where: Base-Base interactions energy: -194.832 where: short stacking energy: -87.938 Base-Backbone interact. energy: -0.520 local terms energy: -86.805254 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -16.923 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -23.567 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: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -269.369970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.369970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.369970 (E_RNA) where: Base-Base interactions energy: -186.197 where: short stacking energy: -76.907 Base-Backbone interact. energy: -0.118 local terms energy: -83.055069 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -22.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -270.650387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.650387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.650387 (E_RNA) where: Base-Base interactions energy: -194.518 where: short stacking energy: -80.309 Base-Backbone interact. energy: -0.092 local terms energy: -76.040737 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -20.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -87.457069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.457069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.457069 (E_RNA) where: Base-Base interactions energy: -37.905 where: short stacking energy: -22.653 Base-Backbone interact. energy: -0.396 local terms energy: -49.156811 where: bonds (distance) C4'-P energy: -10.895 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -2.098 tors. eta vs tors. theta energy: -0.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -328.997263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.997263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.997263 (E_RNA) where: Base-Base interactions energy: -227.319 where: short stacking energy: -95.172 Base-Backbone interact. energy: -0.196 local terms energy: -101.482291 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -23.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -335.081609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.081609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.081609 (E_RNA) where: Base-Base interactions energy: -230.153 where: short stacking energy: -101.478 Base-Backbone interact. energy: -0.005 local terms energy: -104.924343 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -16.939 tors. eta vs tors. theta energy: -28.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -314.561762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.561762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.561762 (E_RNA) where: Base-Base interactions energy: -212.147 where: short stacking energy: -83.431 Base-Backbone interact. energy: -0.204 local terms energy: -102.211326 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -23.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -311.774278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.774278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.774278 (E_RNA) where: Base-Base interactions energy: -221.012 where: short stacking energy: -90.050 Base-Backbone interact. energy: -0.002 local terms energy: -90.760352 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -17.093 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -23.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -308.660458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.660458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.660458 (E_RNA) where: Base-Base interactions energy: -211.059 where: short stacking energy: -88.036 Base-Backbone interact. energy: -0.002 local terms energy: -97.599915 where: bonds (distance) C4'-P energy: -18.896 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -26.627 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: 2 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -298.214939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.214939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.214939 (E_RNA) where: Base-Base interactions energy: -204.695 where: short stacking energy: -85.587 Base-Backbone interact. energy: -0.277 local terms energy: -93.243485 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -23.816 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: 7 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -297.451342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.451342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.451342 (E_RNA) where: Base-Base interactions energy: -208.769 where: short stacking energy: -91.693 Base-Backbone interact. energy: -0.043 local terms energy: -88.639472 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -23.513 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: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -298.857689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.857689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.857689 (E_RNA) where: Base-Base interactions energy: -207.442 where: short stacking energy: -84.544 Base-Backbone interact. energy: -0.131 local terms energy: -91.284597 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -23.515 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: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -254.281781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.281781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.281781 (E_RNA) where: Base-Base interactions energy: -175.123 where: short stacking energy: -68.578 Base-Backbone interact. energy: -0.093 local terms energy: -79.065772 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -16.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -99.861557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.861557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.861557 (E_RNA) where: Base-Base interactions energy: -42.104 where: short stacking energy: -31.760 Base-Backbone interact. energy: -0.341 local terms energy: -57.416529 where: bonds (distance) C4'-P energy: -11.970 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -12.864 flat angles P-C4'-P energy: -7.764 tors. eta vs tors. theta energy: -4.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -330.547949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.547949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.547949 (E_RNA) where: Base-Base interactions energy: -228.246 where: short stacking energy: -96.165 Base-Backbone interact. energy: -1.743 local terms energy: -100.558527 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -20.318 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -28.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -324.213614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.213614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.213614 (E_RNA) where: Base-Base interactions energy: -234.494 where: short stacking energy: -90.023 Base-Backbone interact. energy: -0.439 local terms energy: -89.280072 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -17.671 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -23.333 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: 9 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -315.439467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.439467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.439467 (E_RNA) where: Base-Base interactions energy: -223.260 where: short stacking energy: -93.569 Base-Backbone interact. energy: -0.396 local terms energy: -91.783000 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -25.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -316.798200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.798200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.798200 (E_RNA) where: Base-Base interactions energy: -215.518 where: short stacking energy: -98.175 Base-Backbone interact. energy: 0.824 local terms energy: -102.104602 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -30.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -313.144528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.144528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.144528 (E_RNA) where: Base-Base interactions energy: -217.652 where: short stacking energy: -86.181 Base-Backbone interact. energy: -0.141 local terms energy: -95.351287 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -24.120 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: 2 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -281.856631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.856631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.856631 (E_RNA) where: Base-Base interactions energy: -201.567 where: short stacking energy: -73.117 Base-Backbone interact. energy: -0.354 local terms energy: -79.935370 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -17.244 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: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -292.436826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.436826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.436826 (E_RNA) where: Base-Base interactions energy: -200.719 where: short stacking energy: -83.320 Base-Backbone interact. energy: -0.099 local terms energy: -91.619134 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -16.236 tors. eta vs tors. theta energy: -20.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -285.771039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.771039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.771039 (E_RNA) where: Base-Base interactions energy: -201.902 where: short stacking energy: -86.358 Base-Backbone interact. energy: 3.120 local terms energy: -86.988878 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -12.970 tors. eta vs tors. theta energy: -18.571 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: 132 Temperature: 1.300000 Total energy: -229.717208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.717208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.717208 (E_RNA) where: Base-Base interactions energy: -165.262 where: short stacking energy: -67.938 Base-Backbone interact. energy: -0.186 local terms energy: -64.269660 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -13.485 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -9.627 tors. eta vs tors. theta energy: -12.107 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: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -89.311924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.311924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.311924 (E_RNA) where: Base-Base interactions energy: -23.228 where: short stacking energy: -23.228 Base-Backbone interact. energy: -0.071 local terms energy: -66.012592 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -6.373 tors. eta vs tors. theta energy: -1.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -331.454110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.454110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.454110 (E_RNA) where: Base-Base interactions energy: -227.142 where: short stacking energy: -91.366 Base-Backbone interact. energy: -0.000 local terms energy: -104.311733 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -30.364 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: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -329.596780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.596780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.596780 (E_RNA) where: Base-Base interactions energy: -228.026 where: short stacking energy: -97.853 Base-Backbone interact. energy: -0.028 local terms energy: -101.542728 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -26.396 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: 133 Temperature: 1.000000 Total energy: -310.081072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.081072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.081072 (E_RNA) where: Base-Base interactions energy: -224.263 where: short stacking energy: -89.919 Base-Backbone interact. energy: -0.190 local terms energy: -85.628372 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -23.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -316.426177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.426177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.426177 (E_RNA) where: Base-Base interactions energy: -215.423 where: short stacking energy: -95.799 Base-Backbone interact. energy: -0.009 local terms energy: -100.993515 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -29.822 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: 133 Temperature: 1.100000 Total energy: -316.244870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.244870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.244870 (E_RNA) where: Base-Base interactions energy: -217.235 where: short stacking energy: -90.575 Base-Backbone interact. energy: -0.560 local terms energy: -98.449702 where: bonds (distance) C4'-P energy: -16.993 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -29.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -292.184178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.184178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.184178 (E_RNA) where: Base-Base interactions energy: -195.825 where: short stacking energy: -74.228 Base-Backbone interact. energy: -0.132 local terms energy: -96.226608 where: bonds (distance) C4'-P energy: -14.968 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -25.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -280.821272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.821272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.821272 (E_RNA) where: Base-Base interactions energy: -196.569 where: short stacking energy: -80.805 Base-Backbone interact. energy: -0.654 local terms energy: -83.598358 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -13.144 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -22.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -283.194775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.194775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.194775 (E_RNA) where: Base-Base interactions energy: -208.879 where: short stacking energy: -73.541 Base-Backbone interact. energy: -0.023 local terms energy: -74.292570 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -12.959 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -17.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -259.428484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.428484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.428484 (E_RNA) where: Base-Base interactions energy: -179.027 where: short stacking energy: -77.202 Base-Backbone interact. energy: -0.071 local terms energy: -80.330856 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -12.234 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -17.161 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: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -85.428203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.428203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.428203 (E_RNA) where: Base-Base interactions energy: -27.419 where: short stacking energy: -18.572 Base-Backbone interact. energy: -0.173 local terms energy: -57.836460 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -10.687 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: 1.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -333.640851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.640851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.640851 (E_RNA) where: Base-Base interactions energy: -232.070 where: short stacking energy: -107.368 Base-Backbone interact. energy: -0.001 local terms energy: -101.570304 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -28.938 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: 5 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -325.877165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.877165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.877165 (E_RNA) where: Base-Base interactions energy: -228.696 where: short stacking energy: -98.863 Base-Backbone interact. energy: -0.032 local terms energy: -97.149955 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -27.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -310.735574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.735574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.735574 (E_RNA) where: Base-Base interactions energy: -212.496 where: short stacking energy: -89.978 Base-Backbone interact. energy: -2.042 local terms energy: -96.197437 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -28.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -319.125702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.125702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.125702 (E_RNA) where: Base-Base interactions energy: -225.524 where: short stacking energy: -92.714 Base-Backbone interact. energy: -0.389 local terms energy: -93.212637 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -25.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -304.170641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.170641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.170641 (E_RNA) where: Base-Base interactions energy: -219.307 where: short stacking energy: -91.292 Base-Backbone interact. energy: -0.064 local terms energy: -84.799499 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -23.789 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: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -300.591851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.591851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.591851 (E_RNA) where: Base-Base interactions energy: -203.039 where: short stacking energy: -87.886 Base-Backbone interact. energy: -0.231 local terms energy: -97.321632 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -25.209 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: 7, replica: 4 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -293.125849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.125849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.125849 (E_RNA) where: Base-Base interactions energy: -201.695 where: short stacking energy: -91.077 Base-Backbone interact. energy: -0.290 local terms energy: -91.140390 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -12.428 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -14.096 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: 8, replica: 7 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -295.048404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.048404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.048404 (E_RNA) where: Base-Base interactions energy: -221.098 where: short stacking energy: -91.400 Base-Backbone interact. energy: -0.268 local terms energy: -73.682666 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -16.112 flat angles C4'-P-C4' energy: -10.656 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -23.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -274.655511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.655511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.655511 (E_RNA) where: Base-Base interactions energy: -192.279 where: short stacking energy: -81.524 Base-Backbone interact. energy: 1.411 local terms energy: -83.787696 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -15.249 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -20.733 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: 6 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -103.767470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.767470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.767470 (E_RNA) where: Base-Base interactions energy: -39.326 where: short stacking energy: -39.326 Base-Backbone interact. energy: -0.150 local terms energy: -64.291640 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -9.778 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -9.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -339.638253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.638253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.638253 (E_RNA) where: Base-Base interactions energy: -235.041 where: short stacking energy: -84.736 Base-Backbone interact. energy: -1.235 local terms energy: -103.361431 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -23.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -327.235453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.235453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.235453 (E_RNA) where: Base-Base interactions energy: -227.843 where: short stacking energy: -92.564 Base-Backbone interact. energy: 0.189 local terms energy: -99.581173 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -29.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -318.753326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.753326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.753326 (E_RNA) where: Base-Base interactions energy: -220.326 where: short stacking energy: -91.977 Base-Backbone interact. energy: -0.986 local terms energy: -97.441733 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -27.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -324.728941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.728941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.728941 (E_RNA) where: Base-Base interactions energy: -232.496 where: short stacking energy: -96.264 Base-Backbone interact. energy: -0.451 local terms energy: -91.782066 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -28.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -300.583318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.583318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.583318 (E_RNA) where: Base-Base interactions energy: -203.444 where: short stacking energy: -79.878 Base-Backbone interact. energy: -0.107 local terms energy: -97.032807 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -23.545 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: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -298.622266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.622266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.622266 (E_RNA) where: Base-Base interactions energy: -203.406 where: short stacking energy: -88.391 Base-Backbone interact. energy: -0.025 local terms energy: -95.192018 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -28.161 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: 135 Temperature: 1.200000 Total energy: -294.849274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.849274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.849274 (E_RNA) where: Base-Base interactions energy: -200.069 where: short stacking energy: -76.367 Base-Backbone interact. energy: -0.249 local terms energy: -94.530664 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -20.857 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: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -311.639186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.639186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.639186 (E_RNA) where: Base-Base interactions energy: -215.564 where: short stacking energy: -89.485 Base-Backbone interact. energy: -0.080 local terms energy: -95.994985 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -25.109 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: 3 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -273.155748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.155748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.155748 (E_RNA) where: Base-Base interactions energy: -187.949 where: short stacking energy: -81.155 Base-Backbone interact. energy: -0.273 local terms energy: -84.933359 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -16.609 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -18.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -116.471962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.471962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.471962 (E_RNA) where: Base-Base interactions energy: -57.396 where: short stacking energy: -26.683 Base-Backbone interact. energy: 0.709 local terms energy: -59.784587 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -11.618 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -3.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -334.047622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.047622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.047622 (E_RNA) where: Base-Base interactions energy: -226.030 where: short stacking energy: -106.054 Base-Backbone interact. energy: -0.079 local terms energy: -107.938688 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -29.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -325.403233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.403233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.403233 (E_RNA) where: Base-Base interactions energy: -227.504 where: short stacking energy: -96.588 Base-Backbone interact. energy: 0.443 local terms energy: -98.342514 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -24.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -321.044255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.044255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.044255 (E_RNA) where: Base-Base interactions energy: -219.022 where: short stacking energy: -94.340 Base-Backbone interact. energy: -0.004 local terms energy: -102.018676 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -26.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -311.201395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.201395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.201395 (E_RNA) where: Base-Base interactions energy: -205.002 where: short stacking energy: -87.898 Base-Backbone interact. energy: -0.006 local terms energy: -106.193178 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -28.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -306.522850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.522850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.522850 (E_RNA) where: Base-Base interactions energy: -209.138 where: short stacking energy: -86.115 Base-Backbone interact. energy: -0.057 local terms energy: -97.327677 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -22.012 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: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -294.767028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.767028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.767028 (E_RNA) where: Base-Base interactions energy: -206.814 where: short stacking energy: -80.048 Base-Backbone interact. energy: -1.476 local terms energy: -86.477039 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -18.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -298.102308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.102308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.102308 (E_RNA) where: Base-Base interactions energy: -217.919 where: short stacking energy: -83.145 Base-Backbone interact. energy: -0.071 local terms energy: -80.113065 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -6.103 tors. eta vs tors. theta energy: -22.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -286.139169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.139169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.139169 (E_RNA) where: Base-Base interactions energy: -210.993 where: short stacking energy: -90.638 Base-Backbone interact. energy: -0.014 local terms energy: -75.132199 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -11.588 flat angles C4'-P-C4' energy: -11.536 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -26.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -264.812321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.812321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.812321 (E_RNA) where: Base-Base interactions energy: -184.684 where: short stacking energy: -78.890 Base-Backbone interact. energy: -0.075 local terms energy: -80.053142 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -10.252 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -21.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -114.108481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.108481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.108481 (E_RNA) where: Base-Base interactions energy: -53.873 where: short stacking energy: -33.688 Base-Backbone interact. energy: -0.694 local terms energy: -59.542245 where: bonds (distance) C4'-P energy: -13.687 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -6.024 tors. eta vs tors. theta energy: -5.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -334.770291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.770291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.770291 (E_RNA) where: Base-Base interactions energy: -237.201 where: short stacking energy: -103.789 Base-Backbone interact. energy: -0.054 local terms energy: -97.515694 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -17.487 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -25.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -326.348309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.348309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.348309 (E_RNA) where: Base-Base interactions energy: -219.163 where: short stacking energy: -80.938 Base-Backbone interact. energy: -0.336 local terms energy: -106.849368 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -29.011 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: 3, replica: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -316.855837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.855837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.855837 (E_RNA) where: Base-Base interactions energy: -225.984 where: short stacking energy: -101.703 Base-Backbone interact. energy: -0.002 local terms energy: -90.869463 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -26.972 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: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -315.400375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.400375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.400375 (E_RNA) where: Base-Base interactions energy: -223.771 where: short stacking energy: -95.112 Base-Backbone interact. energy: -0.019 local terms energy: -91.610691 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -26.044 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: 5, replica: 2 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -301.500289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.500289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.500289 (E_RNA) where: Base-Base interactions energy: -211.353 where: short stacking energy: -87.574 Base-Backbone interact. energy: -0.003 local terms energy: -90.143970 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -16.131 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -27.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -293.437286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.437286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.437286 (E_RNA) where: Base-Base interactions energy: -200.409 where: short stacking energy: -83.033 Base-Backbone interact. energy: -0.148 local terms energy: -92.880393 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -16.282 flat angles C4'-P-C4' energy: -18.373 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -24.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -288.405319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.405319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.405319 (E_RNA) where: Base-Base interactions energy: -206.770 where: short stacking energy: -79.363 Base-Backbone interact. energy: -0.287 local terms energy: -81.348315 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -12.315 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -18.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -280.323790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.323790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.323790 (E_RNA) where: Base-Base interactions energy: -198.249 where: short stacking energy: -73.701 Base-Backbone interact. energy: 0.602 local terms energy: -82.677235 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -14.196 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -19.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -275.863824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.863824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.863824 (E_RNA) where: Base-Base interactions energy: -179.740 where: short stacking energy: -75.102 Base-Backbone interact. energy: -0.003 local terms energy: -96.120725 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -19.811 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -25.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -89.775120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.775120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.775120 (E_RNA) where: Base-Base interactions energy: -31.829 where: short stacking energy: -23.243 Base-Backbone interact. energy: -0.273 local terms energy: -57.673203 where: bonds (distance) C4'-P energy: -11.143 bonds (distance) P-C4' energy: -13.927 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -0.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -330.524835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.524835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.524835 (E_RNA) where: Base-Base interactions energy: -227.245 where: short stacking energy: -94.885 Base-Backbone interact. energy: -0.005 local terms energy: -103.274607 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -15.606 tors. eta vs tors. theta energy: -25.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -325.023896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.023896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.023896 (E_RNA) where: Base-Base interactions energy: -227.119 where: short stacking energy: -97.876 Base-Backbone interact. energy: 0.507 local terms energy: -98.411252 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -21.122 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: -28.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -324.673680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.673680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.673680 (E_RNA) where: Base-Base interactions energy: -222.400 where: short stacking energy: -97.703 Base-Backbone interact. energy: -0.029 local terms energy: -102.244481 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -29.278 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: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -324.510447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.510447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.510447 (E_RNA) where: Base-Base interactions energy: -220.558 where: short stacking energy: -94.944 Base-Backbone interact. energy: -0.002 local terms energy: -103.950676 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -29.509 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: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -303.815788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.815788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.815788 (E_RNA) where: Base-Base interactions energy: -208.597 where: short stacking energy: -85.612 Base-Backbone interact. energy: -0.572 local terms energy: -94.647171 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -26.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -306.924242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.924242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.924242 (E_RNA) where: Base-Base interactions energy: -215.504 where: short stacking energy: -91.274 Base-Backbone interact. energy: -0.189 local terms energy: -91.231259 where: bonds (distance) C4'-P energy: -13.831 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -23.234 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: 1 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -292.547103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.547103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.547103 (E_RNA) where: Base-Base interactions energy: -206.515 where: short stacking energy: -83.679 Base-Backbone interact. energy: -0.006 local terms energy: -86.026821 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -15.874 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -23.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -277.707464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.707464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.707464 (E_RNA) where: Base-Base interactions energy: -199.687 where: short stacking energy: -77.040 Base-Backbone interact. energy: -0.142 local terms energy: -77.878134 where: bonds (distance) C4'-P energy: -11.586 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -14.203 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -21.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -291.581845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.581845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.581845 (E_RNA) where: Base-Base interactions energy: -209.883 where: short stacking energy: -87.689 Base-Backbone interact. energy: -0.002 local terms energy: -81.697333 where: bonds (distance) C4'-P energy: -8.379 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -29.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -91.583100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.583100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.583100 (E_RNA) where: Base-Base interactions energy: -39.403 where: short stacking energy: -35.153 Base-Backbone interact. energy: -0.236 local terms energy: -51.944848 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -9.266 flat angles P-C4'-P energy: -11.154 tors. eta vs tors. theta energy: -0.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -333.783130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.783130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.783130 (E_RNA) where: Base-Base interactions energy: -231.220 where: short stacking energy: -96.296 Base-Backbone interact. energy: -0.000 local terms energy: -102.563318 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -27.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -327.699647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.699647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.699647 (E_RNA) where: Base-Base interactions energy: -226.070 where: short stacking energy: -101.242 Base-Backbone interact. energy: -2.600 local terms energy: -99.029753 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -30.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -315.197420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.197420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.197420 (E_RNA) where: Base-Base interactions energy: -222.579 where: short stacking energy: -92.558 Base-Backbone interact. energy: -0.118 local terms energy: -92.500993 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -23.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -326.431535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.431535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.431535 (E_RNA) where: Base-Base interactions energy: -224.910 where: short stacking energy: -100.627 Base-Backbone interact. energy: -0.008 local terms energy: -101.514059 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -17.581 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -28.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -318.138643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.138643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.138643 (E_RNA) where: Base-Base interactions energy: -223.118 where: short stacking energy: -90.274 Base-Backbone interact. energy: -0.005 local terms energy: -95.015234 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -30.121 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: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -292.219449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.219449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.219449 (E_RNA) where: Base-Base interactions energy: -202.563 where: short stacking energy: -74.349 Base-Backbone interact. energy: 0.586 local terms energy: -90.242855 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -22.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -284.765546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.765546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.765546 (E_RNA) where: Base-Base interactions energy: -201.755 where: short stacking energy: -85.392 Base-Backbone interact. energy: -0.274 local terms energy: -82.736685 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -18.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -297.016562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.016562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.016562 (E_RNA) where: Base-Base interactions energy: -201.956 where: short stacking energy: -85.299 Base-Backbone interact. energy: 0.406 local terms energy: -95.466092 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -16.155 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -27.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -276.727780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.727780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.727780 (E_RNA) where: Base-Base interactions energy: -200.974 where: short stacking energy: -80.221 Base-Backbone interact. energy: 0.536 local terms energy: -76.289491 where: bonds (distance) C4'-P energy: -11.645 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -13.347 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -22.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -98.221292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.221292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.221292 (E_RNA) where: Base-Base interactions energy: -45.106 where: short stacking energy: -42.131 Base-Backbone interact. energy: -0.124 local terms energy: -52.991807 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -10.453 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -4.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -324.964231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.964231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.964231 (E_RNA) where: Base-Base interactions energy: -229.722 where: short stacking energy: -89.915 Base-Backbone interact. energy: -0.484 local terms energy: -94.757753 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -25.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -319.426546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.426546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.426546 (E_RNA) where: Base-Base interactions energy: -217.059 where: short stacking energy: -88.335 Base-Backbone interact. energy: -0.000 local terms energy: -102.367024 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -28.586 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: 10 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -322.121911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.121911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.121911 (E_RNA) where: Base-Base interactions energy: -223.447 where: short stacking energy: -91.508 Base-Backbone interact. energy: -0.017 local terms energy: -98.657944 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -29.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -312.019721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.019721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.019721 (E_RNA) where: Base-Base interactions energy: -226.308 where: short stacking energy: -90.949 Base-Backbone interact. energy: -0.132 local terms energy: -85.579457 where: bonds (distance) C4'-P energy: -13.842 bonds (distance) P-C4' energy: -17.768 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -22.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -310.404310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.404310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.404310 (E_RNA) where: Base-Base interactions energy: -223.062 where: short stacking energy: -97.173 Base-Backbone interact. energy: -0.002 local terms energy: -87.340154 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -12.898 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -27.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -279.670189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.670189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.670189 (E_RNA) where: Base-Base interactions energy: -200.684 where: short stacking energy: -79.622 Base-Backbone interact. energy: -0.592 local terms energy: -78.394100 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -16.164 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: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -310.287694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.287694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.287694 (E_RNA) where: Base-Base interactions energy: -216.346 where: short stacking energy: -100.049 Base-Backbone interact. energy: -0.415 local terms energy: -93.526304 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -27.543 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: 140 Temperature: 1.250000 Total energy: -294.790054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.790054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.790054 (E_RNA) where: Base-Base interactions energy: -200.648 where: short stacking energy: -87.313 Base-Backbone interact. energy: -0.143 local terms energy: -93.999291 where: bonds (distance) C4'-P energy: -17.734 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -25.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -275.656636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.656636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.656636 (E_RNA) where: Base-Base interactions energy: -203.954 where: short stacking energy: -82.681 Base-Backbone interact. energy: 0.025 local terms energy: -71.727239 where: bonds (distance) C4'-P energy: -9.168 bonds (distance) P-C4' energy: -6.018 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -12.164 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: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -86.207734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.207734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.207734 (E_RNA) where: Base-Base interactions energy: -35.883 where: short stacking energy: -22.362 Base-Backbone interact. energy: -0.254 local terms energy: -50.071152 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -14.393 flat angles C4'-P-C4' energy: -10.292 flat angles P-C4'-P energy: -8.148 tors. eta vs tors. theta energy: 0.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -329.076520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.076520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.076520 (E_RNA) where: Base-Base interactions energy: -225.225 where: short stacking energy: -94.567 Base-Backbone interact. energy: -0.185 local terms energy: -103.666642 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -20.331 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -28.127 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: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -327.889941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.889941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.889941 (E_RNA) where: Base-Base interactions energy: -223.791 where: short stacking energy: -93.481 Base-Backbone interact. energy: -0.799 local terms energy: -103.300205 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -12.921 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -29.221 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: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -324.812888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.812888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.812888 (E_RNA) where: Base-Base interactions energy: -228.857 where: short stacking energy: -85.642 Base-Backbone interact. energy: -0.227 local terms energy: -95.729635 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -15.913 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -28.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -314.790469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.790469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.790469 (E_RNA) where: Base-Base interactions energy: -222.895 where: short stacking energy: -93.755 Base-Backbone interact. energy: -0.137 local terms energy: -91.758827 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -23.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -312.751206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.751206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.751206 (E_RNA) where: Base-Base interactions energy: -219.459 where: short stacking energy: -87.692 Base-Backbone interact. energy: -0.591 local terms energy: -92.701257 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -13.609 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -27.164 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: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -305.214610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.214610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.214610 (E_RNA) where: Base-Base interactions energy: -217.992 where: short stacking energy: -96.647 Base-Backbone interact. energy: -0.167 local terms energy: -87.056132 where: bonds (distance) C4'-P energy: -14.648 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -12.775 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -27.030 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: 1 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -296.195214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.195214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.195214 (E_RNA) where: Base-Base interactions energy: -214.734 where: short stacking energy: -85.821 Base-Backbone interact. energy: -0.046 local terms energy: -81.414724 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -16.014 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -23.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -266.082977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.082977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.082977 (E_RNA) where: Base-Base interactions energy: -184.465 where: short stacking energy: -72.711 Base-Backbone interact. energy: -0.265 local terms energy: -81.352861 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -16.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -276.171724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.171724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.171724 (E_RNA) where: Base-Base interactions energy: -203.272 where: short stacking energy: -84.691 Base-Backbone interact. energy: -0.584 local terms energy: -72.316016 where: bonds (distance) C4'-P energy: -9.904 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: -21.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -94.495000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.495000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.495000 (E_RNA) where: Base-Base interactions energy: -35.686 where: short stacking energy: -17.847 Base-Backbone interact. energy: -0.467 local terms energy: -58.341949 where: bonds (distance) C4'-P energy: -17.619 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -8.016 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: 2.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -328.011065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.011065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.011065 (E_RNA) where: Base-Base interactions energy: -226.568 where: short stacking energy: -89.169 Base-Backbone interact. energy: -0.884 local terms energy: -100.559433 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -11.526 tors. eta vs tors. theta energy: -27.261 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: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -323.483851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.483851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.483851 (E_RNA) where: Base-Base interactions energy: -226.825 where: short stacking energy: -86.627 Base-Backbone interact. energy: -0.344 local terms energy: -96.315386 where: bonds (distance) C4'-P energy: -18.131 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -26.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -329.391855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.391855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.391855 (E_RNA) where: Base-Base interactions energy: -227.791 where: short stacking energy: -98.657 Base-Backbone interact. energy: -0.203 local terms energy: -101.398478 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -29.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -316.647940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.647940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.647940 (E_RNA) where: Base-Base interactions energy: -221.120 where: short stacking energy: -86.719 Base-Backbone interact. energy: -0.754 local terms energy: -94.773935 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -21.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -310.362967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.362967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.362967 (E_RNA) where: Base-Base interactions energy: -219.420 where: short stacking energy: -90.197 Base-Backbone interact. energy: -0.017 local terms energy: -90.925593 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -24.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -302.343994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.343994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.343994 (E_RNA) where: Base-Base interactions energy: -214.291 where: short stacking energy: -84.121 Base-Backbone interact. energy: -0.196 local terms energy: -87.856341 where: bonds (distance) C4'-P energy: -13.922 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -12.819 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: 1 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -273.726726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.726726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.726726 (E_RNA) where: Base-Base interactions energy: -185.764 where: short stacking energy: -76.182 Base-Backbone interact. energy: 0.553 local terms energy: -88.516362 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -18.556 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: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -241.296389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.296389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.296389 (E_RNA) where: Base-Base interactions energy: -164.157 where: short stacking energy: -77.207 Base-Backbone interact. energy: -0.636 local terms energy: -76.503654 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -15.725 flat angles P-C4'-P energy: -8.167 tors. eta vs tors. theta energy: -17.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -278.716027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.716027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.716027 (E_RNA) where: Base-Base interactions energy: -201.785 where: short stacking energy: -75.452 Base-Backbone interact. energy: 0.296 local terms energy: -77.227867 where: bonds (distance) C4'-P energy: -8.280 bonds (distance) P-C4' energy: -15.334 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -20.617 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: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -97.482558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.482558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.482558 (E_RNA) where: Base-Base interactions energy: -36.488 where: short stacking energy: -31.082 Base-Backbone interact. energy: -0.137 local terms energy: -60.857074 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -10.662 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -2.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -331.067393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.067393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.067393 (E_RNA) where: Base-Base interactions energy: -231.247 where: short stacking energy: -95.869 Base-Backbone interact. energy: 1.172 local terms energy: -100.992227 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -28.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -337.037280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.037280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.037280 (E_RNA) where: Base-Base interactions energy: -231.642 where: short stacking energy: -94.997 Base-Backbone interact. energy: -0.042 local terms energy: -105.353294 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -17.183 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: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -325.498586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.498586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.498586 (E_RNA) where: Base-Base interactions energy: -232.247 where: short stacking energy: -96.211 Base-Backbone interact. energy: -0.007 local terms energy: -93.244858 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -6.760 tors. eta vs tors. theta energy: -26.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -314.260767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.260767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.260767 (E_RNA) where: Base-Base interactions energy: -216.864 where: short stacking energy: -93.478 Base-Backbone interact. energy: 1.271 local terms energy: -98.668323 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -19.460 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -27.829 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: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -301.331853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.331853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.331853 (E_RNA) where: Base-Base interactions energy: -212.358 where: short stacking energy: -86.074 Base-Backbone interact. energy: -0.158 local terms energy: -88.815790 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -23.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -285.612127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.612127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.612127 (E_RNA) where: Base-Base interactions energy: -197.935 where: short stacking energy: -82.505 Base-Backbone interact. energy: -0.428 local terms energy: -87.248969 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -21.397 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: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -306.560142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.560142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.560142 (E_RNA) where: Base-Base interactions energy: -217.453 where: short stacking energy: -86.953 Base-Backbone interact. energy: -0.084 local terms energy: -89.022969 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -25.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -293.908823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.908823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.908823 (E_RNA) where: Base-Base interactions energy: -213.741 where: short stacking energy: -82.849 Base-Backbone interact. energy: -0.124 local terms energy: -80.043706 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -9.150 flat angles C4'-P-C4' energy: -13.114 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -26.348 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: 9 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -257.229661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.229661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.229661 (E_RNA) where: Base-Base interactions energy: -183.261 where: short stacking energy: -69.539 Base-Backbone interact. energy: -0.035 local terms energy: -73.933971 where: bonds (distance) C4'-P energy: -11.878 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -15.733 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: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -112.775121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.775121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.775121 (E_RNA) where: Base-Base interactions energy: -49.423 where: short stacking energy: -40.583 Base-Backbone interact. energy: -0.176 local terms energy: -63.176002 where: bonds (distance) C4'-P energy: -11.095 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -14.528 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -11.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -321.608624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.608624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.608624 (E_RNA) where: Base-Base interactions energy: -219.521 where: short stacking energy: -88.819 Base-Backbone interact. energy: -0.363 local terms energy: -101.724918 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -21.654 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -26.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -324.517233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.517233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.517233 (E_RNA) where: Base-Base interactions energy: -226.636 where: short stacking energy: -93.144 Base-Backbone interact. energy: -0.001 local terms energy: -97.880386 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -27.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -321.218843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.218843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.218843 (E_RNA) where: Base-Base interactions energy: -216.787 where: short stacking energy: -94.643 Base-Backbone interact. energy: -0.003 local terms energy: -104.429333 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -16.292 tors. eta vs tors. theta energy: -29.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -324.214022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.214022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.214022 (E_RNA) where: Base-Base interactions energy: -229.605 where: short stacking energy: -95.060 Base-Backbone interact. energy: -0.050 local terms energy: -94.558983 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -16.096 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -26.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -304.207991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.207991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.207991 (E_RNA) where: Base-Base interactions energy: -210.941 where: short stacking energy: -86.237 Base-Backbone interact. energy: -0.029 local terms energy: -93.237685 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -26.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -291.790650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.790650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.790650 (E_RNA) where: Base-Base interactions energy: -203.837 where: short stacking energy: -80.408 Base-Backbone interact. energy: -0.119 local terms energy: -87.834644 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -24.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -296.892196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.892196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.892196 (E_RNA) where: Base-Base interactions energy: -211.447 where: short stacking energy: -88.652 Base-Backbone interact. energy: -0.114 local terms energy: -85.331801 where: bonds (distance) C4'-P energy: -16.239 bonds (distance) P-C4' energy: -13.799 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -23.488 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: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -284.446060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.446060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.446060 (E_RNA) where: Base-Base interactions energy: -192.926 where: short stacking energy: -80.853 Base-Backbone interact. energy: -0.130 local terms energy: -91.389520 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -19.539 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: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -261.143278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.143278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.143278 (E_RNA) where: Base-Base interactions energy: -174.690 where: short stacking energy: -72.631 Base-Backbone interact. energy: -0.002 local terms energy: -86.451228 where: bonds (distance) C4'-P energy: -13.229 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -18.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -94.038700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.038700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.038700 (E_RNA) where: Base-Base interactions energy: -23.867 where: short stacking energy: -22.547 Base-Backbone interact. energy: 0.275 local terms energy: -70.446740 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -17.367 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -4.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -340.652516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.652516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.652516 (E_RNA) where: Base-Base interactions energy: -242.814 where: short stacking energy: -93.343 Base-Backbone interact. energy: -0.156 local terms energy: -97.682714 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -19.415 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -26.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -328.354003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.354003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.354003 (E_RNA) where: Base-Base interactions energy: -222.809 where: short stacking energy: -93.686 Base-Backbone interact. energy: -0.014 local terms energy: -105.530354 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -27.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -322.571124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.571124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.571124 (E_RNA) where: Base-Base interactions energy: -223.558 where: short stacking energy: -95.903 Base-Backbone interact. energy: -0.006 local terms energy: -99.006584 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -26.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -314.998916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.998916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.998916 (E_RNA) where: Base-Base interactions energy: -218.032 where: short stacking energy: -90.761 Base-Backbone interact. energy: -0.067 local terms energy: -96.899554 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -24.539 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: 5, replica: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -312.147841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.147841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.147841 (E_RNA) where: Base-Base interactions energy: -216.444 where: short stacking energy: -90.363 Base-Backbone interact. energy: -0.068 local terms energy: -95.635638 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -24.427 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: 2 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -293.626358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.626358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.626358 (E_RNA) where: Base-Base interactions energy: -210.009 where: short stacking energy: -87.158 Base-Backbone interact. energy: -0.044 local terms energy: -83.573477 where: bonds (distance) C4'-P energy: -10.194 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -25.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -286.907064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.907064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.907064 (E_RNA) where: Base-Base interactions energy: -204.491 where: short stacking energy: -83.222 Base-Backbone interact. energy: 0.702 local terms energy: -83.118264 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -20.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -301.683037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.683037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.683037 (E_RNA) where: Base-Base interactions energy: -213.665 where: short stacking energy: -89.735 Base-Backbone interact. energy: -0.017 local terms energy: -88.000943 where: bonds (distance) C4'-P energy: -10.329 bonds (distance) P-C4' energy: -18.518 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -28.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -282.841352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.841352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.841352 (E_RNA) where: Base-Base interactions energy: -198.604 where: short stacking energy: -76.637 Base-Backbone interact. energy: -0.083 local terms energy: -84.154919 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -13.699 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -24.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -118.390511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.390511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.390511 (E_RNA) where: Base-Base interactions energy: -43.204 where: short stacking energy: -42.909 Base-Backbone interact. energy: -0.022 local terms energy: -75.164207 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -16.058 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -9.372 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: 146 Temperature: 0.900000 Total energy: -340.407777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.407777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.407777 (E_RNA) where: Base-Base interactions energy: -243.245 where: short stacking energy: -92.604 Base-Backbone interact. energy: -0.165 local terms energy: -96.997865 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -29.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -327.066298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.066298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.066298 (E_RNA) where: Base-Base interactions energy: -227.924 where: short stacking energy: -95.826 Base-Backbone interact. energy: -0.087 local terms energy: -99.055446 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -30.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -321.813295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.813295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.813295 (E_RNA) where: Base-Base interactions energy: -221.313 where: short stacking energy: -91.834 Base-Backbone interact. energy: -0.722 local terms energy: -99.778900 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -28.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -314.778044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.778044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.778044 (E_RNA) where: Base-Base interactions energy: -217.634 where: short stacking energy: -93.850 Base-Backbone interact. energy: -0.042 local terms energy: -97.102457 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -12.766 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -27.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -305.107792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.107792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.107792 (E_RNA) where: Base-Base interactions energy: -201.642 where: short stacking energy: -87.735 Base-Backbone interact. energy: -0.201 local terms energy: -103.264858 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -30.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -299.151656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.151656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.151656 (E_RNA) where: Base-Base interactions energy: -211.538 where: short stacking energy: -85.885 Base-Backbone interact. energy: -0.044 local terms energy: -87.569577 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -19.585 flat angles P-C4'-P energy: -8.183 tors. eta vs tors. theta energy: -26.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -296.115085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.115085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.115085 (E_RNA) where: Base-Base interactions energy: -211.621 where: short stacking energy: -86.021 Base-Backbone interact. energy: 2.287 local terms energy: -86.781775 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -14.625 flat angles C4'-P-C4' energy: -15.779 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -25.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -277.010019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.010019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.010019 (E_RNA) where: Base-Base interactions energy: -193.656 where: short stacking energy: -81.730 Base-Backbone interact. energy: -0.202 local terms energy: -83.151792 where: bonds (distance) C4'-P energy: -8.505 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -11.896 tors. eta vs tors. theta energy: -24.198 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: 9, replica: 3 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -270.255632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.255632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.255632 (E_RNA) where: Base-Base interactions energy: -197.139 where: short stacking energy: -83.700 Base-Backbone interact. energy: 0.205 local terms energy: -73.321816 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -9.372 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -18.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -94.365787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.365787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.365787 (E_RNA) where: Base-Base interactions energy: -39.454 where: short stacking energy: -31.290 Base-Backbone interact. energy: -0.153 local terms energy: -54.758635 where: bonds (distance) C4'-P energy: -14.519 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -8.365 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -3.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -340.067368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.067368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.067368 (E_RNA) where: Base-Base interactions energy: -246.327 where: short stacking energy: -90.584 Base-Backbone interact. energy: -0.086 local terms energy: -93.654183 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -16.475 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -23.935 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: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -326.466433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.466433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.466433 (E_RNA) where: Base-Base interactions energy: -230.659 where: short stacking energy: -103.876 Base-Backbone interact. energy: -0.335 local terms energy: -95.473262 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -27.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -317.457766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.457766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.457766 (E_RNA) where: Base-Base interactions energy: -227.478 where: short stacking energy: -102.181 Base-Backbone interact. energy: -0.636 local terms energy: -89.343707 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -25.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -318.124987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.124987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.124987 (E_RNA) where: Base-Base interactions energy: -223.416 where: short stacking energy: -83.990 Base-Backbone interact. energy: -0.136 local terms energy: -94.572386 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -18.248 flat angles P-C4'-P energy: -13.736 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: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -310.364413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.364413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.364413 (E_RNA) where: Base-Base interactions energy: -212.254 where: short stacking energy: -90.346 Base-Backbone interact. energy: -0.593 local terms energy: -97.516834 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -12.646 tors. eta vs tors. theta energy: -26.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -303.238568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.238568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.238568 (E_RNA) where: Base-Base interactions energy: -213.661 where: short stacking energy: -86.089 Base-Backbone interact. energy: -0.067 local terms energy: -89.511262 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -13.561 tors. eta vs tors. theta energy: -22.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -299.810489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.810489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.810489 (E_RNA) where: Base-Base interactions energy: -207.248 where: short stacking energy: -87.104 Base-Backbone interact. energy: -0.515 local terms energy: -92.047281 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -24.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -277.855170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.855170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.855170 (E_RNA) where: Base-Base interactions energy: -196.867 where: short stacking energy: -72.971 Base-Backbone interact. energy: -0.026 local terms energy: -80.961695 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -10.690 tors. eta vs tors. theta energy: -20.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -271.786578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.786578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.786578 (E_RNA) where: Base-Base interactions energy: -191.104 where: short stacking energy: -76.762 Base-Backbone interact. energy: -0.114 local terms energy: -80.568216 where: bonds (distance) C4'-P energy: -12.702 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -20.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -97.986964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.986964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.986964 (E_RNA) where: Base-Base interactions energy: -40.134 where: short stacking energy: -40.134 Base-Backbone interact. energy: -0.080 local terms energy: -57.773292 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -10.442 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -4.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -340.152209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.152209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.152209 (E_RNA) where: Base-Base interactions energy: -248.472 where: short stacking energy: -92.443 Base-Backbone interact. energy: -0.138 local terms energy: -91.542645 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -25.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -323.399758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.399758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.399758 (E_RNA) where: Base-Base interactions energy: -220.411 where: short stacking energy: -90.621 Base-Backbone interact. energy: -0.000 local terms energy: -102.988961 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -28.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -317.699049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.699049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.699049 (E_RNA) where: Base-Base interactions energy: -222.041 where: short stacking energy: -88.372 Base-Backbone interact. energy: -0.077 local terms energy: -95.581072 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -13.522 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: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -310.795853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.795853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.795853 (E_RNA) where: Base-Base interactions energy: -216.774 where: short stacking energy: -81.959 Base-Backbone interact. energy: -0.085 local terms energy: -93.936414 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -24.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -310.508996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.508996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.508996 (E_RNA) where: Base-Base interactions energy: -214.520 where: short stacking energy: -88.276 Base-Backbone interact. energy: -0.003 local terms energy: -95.985879 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -27.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -306.792052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.792052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.792052 (E_RNA) where: Base-Base interactions energy: -215.194 where: short stacking energy: -103.012 Base-Backbone interact. energy: -0.010 local terms energy: -91.588214 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -26.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -286.140853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.140853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.140853 (E_RNA) where: Base-Base interactions energy: -196.432 where: short stacking energy: -80.982 Base-Backbone interact. energy: -0.068 local terms energy: -89.640517 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -22.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -279.468314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.468314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.468314 (E_RNA) where: Base-Base interactions energy: -196.371 where: short stacking energy: -79.896 Base-Backbone interact. energy: -0.803 local terms energy: -82.294666 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -12.875 flat angles C4'-P-C4' energy: -12.143 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -22.480 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: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -217.706651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.706651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.706651 (E_RNA) where: Base-Base interactions energy: -142.482 where: short stacking energy: -47.812 Base-Backbone interact. energy: -0.260 local terms energy: -74.965241 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -10.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -96.566647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.566647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.566647 (E_RNA) where: Base-Base interactions energy: -41.427 where: short stacking energy: -27.885 Base-Backbone interact. energy: 0.482 local terms energy: -55.621390 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -8.550 tors. eta vs tors. theta energy: 2.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -340.427591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.427591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.427591 (E_RNA) where: Base-Base interactions energy: -240.657 where: short stacking energy: -85.959 Base-Backbone interact. energy: -0.129 local terms energy: -99.641864 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -27.231 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: 10 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -325.298723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.298723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.298723 (E_RNA) where: Base-Base interactions energy: -226.188 where: short stacking energy: -103.662 Base-Backbone interact. energy: -0.159 local terms energy: -98.951803 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -28.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -316.963039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.963039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.963039 (E_RNA) where: Base-Base interactions energy: -223.791 where: short stacking energy: -96.701 Base-Backbone interact. energy: -0.014 local terms energy: -93.158579 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -23.964 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: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -320.061775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.061775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.061775 (E_RNA) where: Base-Base interactions energy: -223.070 where: short stacking energy: -91.917 Base-Backbone interact. energy: -0.037 local terms energy: -96.953912 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -24.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -306.478991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.478991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.478991 (E_RNA) where: Base-Base interactions energy: -216.465 where: short stacking energy: -84.055 Base-Backbone interact. energy: 0.218 local terms energy: -90.231532 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -22.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -294.119693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.119693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.119693 (E_RNA) where: Base-Base interactions energy: -209.949 where: short stacking energy: -82.800 Base-Backbone interact. energy: -0.052 local terms energy: -84.118201 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -14.332 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: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -304.125528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.125528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.125528 (E_RNA) where: Base-Base interactions energy: -206.288 where: short stacking energy: -84.647 Base-Backbone interact. energy: -0.259 local terms energy: -97.578350 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -19.345 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -23.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -278.246913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.246913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.246913 (E_RNA) where: Base-Base interactions energy: -185.137 where: short stacking energy: -74.064 Base-Backbone interact. energy: -0.556 local terms energy: -92.554111 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -20.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -237.441687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.441687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.441687 (E_RNA) where: Base-Base interactions energy: -160.193 where: short stacking energy: -60.466 Base-Backbone interact. energy: -0.133 local terms energy: -77.115306 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -13.607 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: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -96.327406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.327406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.327406 (E_RNA) where: Base-Base interactions energy: -43.344 where: short stacking energy: -30.034 Base-Backbone interact. energy: -0.652 local terms energy: -52.331604 where: bonds (distance) C4'-P energy: -11.906 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -6.460 tors. eta vs tors. theta energy: -1.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -337.778280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.778280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.778280 (E_RNA) where: Base-Base interactions energy: -237.909 where: short stacking energy: -94.861 Base-Backbone interact. energy: -0.114 local terms energy: -99.755255 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -14.152 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: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -329.081067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.081067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.081067 (E_RNA) where: Base-Base interactions energy: -236.059 where: short stacking energy: -84.172 Base-Backbone interact. energy: -1.266 local terms energy: -91.756548 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -14.411 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -24.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -324.231813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.231813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.231813 (E_RNA) where: Base-Base interactions energy: -225.616 where: short stacking energy: -92.324 Base-Backbone interact. energy: -0.045 local terms energy: -98.571322 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -26.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -313.348451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.348451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.348451 (E_RNA) where: Base-Base interactions energy: -218.357 where: short stacking energy: -99.487 Base-Backbone interact. energy: -0.094 local terms energy: -94.897080 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -26.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -313.771700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.771700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.771700 (E_RNA) where: Base-Base interactions energy: -215.359 where: short stacking energy: -89.223 Base-Backbone interact. energy: -0.634 local terms energy: -97.778333 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -27.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -306.395505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.395505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.395505 (E_RNA) where: Base-Base interactions energy: -219.099 where: short stacking energy: -92.071 Base-Backbone interact. energy: -0.326 local terms energy: -86.970533 where: bonds (distance) C4'-P energy: -14.250 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -23.763 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: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -282.968316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.968316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.968316 (E_RNA) where: Base-Base interactions energy: -194.889 where: short stacking energy: -86.356 Base-Backbone interact. energy: -0.101 local terms energy: -87.978911 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -24.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -286.745773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.745773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.745773 (E_RNA) where: Base-Base interactions energy: -203.268 where: short stacking energy: -75.207 Base-Backbone interact. energy: -0.448 local terms energy: -83.030223 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -18.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -220.802543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.802543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.802543 (E_RNA) where: Base-Base interactions energy: -150.068 where: short stacking energy: -61.568 Base-Backbone interact. energy: -0.415 local terms energy: -70.320366 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -14.356 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -12.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -90.751112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.751112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.751112 (E_RNA) where: Base-Base interactions energy: -28.320 where: short stacking energy: -27.866 Base-Backbone interact. energy: -0.211 local terms energy: -62.219354 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -13.751 flat angles P-C4'-P energy: -4.250 tors. eta vs tors. theta energy: -6.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -333.909753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.909753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.909753 (E_RNA) where: Base-Base interactions energy: -225.815 where: short stacking energy: -94.074 Base-Backbone interact. energy: -0.286 local terms energy: -107.808723 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -17.012 tors. eta vs tors. theta energy: -28.691 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: 4 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -325.680020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.680020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.680020 (E_RNA) where: Base-Base interactions energy: -224.524 where: short stacking energy: -95.550 Base-Backbone interact. energy: -0.554 local terms energy: -100.602103 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -18.403 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -27.873 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: 8 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -312.774568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.774568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.774568 (E_RNA) where: Base-Base interactions energy: -217.198 where: short stacking energy: -90.437 Base-Backbone interact. energy: -0.006 local terms energy: -95.570051 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -13.604 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -28.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -323.767042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.767042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.767042 (E_RNA) where: Base-Base interactions energy: -221.043 where: short stacking energy: -92.983 Base-Backbone interact. energy: -0.002 local terms energy: -102.722017 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -26.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -312.054518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.054518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.054518 (E_RNA) where: Base-Base interactions energy: -219.978 where: short stacking energy: -93.562 Base-Backbone interact. energy: -0.004 local terms energy: -92.072389 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -17.858 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -25.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -295.498289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.498289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.498289 (E_RNA) where: Base-Base interactions energy: -203.551 where: short stacking energy: -79.459 Base-Backbone interact. energy: -0.697 local terms energy: -91.250647 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -24.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -314.081566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.081566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.081566 (E_RNA) where: Base-Base interactions energy: -224.181 where: short stacking energy: -91.246 Base-Backbone interact. energy: -0.137 local terms energy: -89.764202 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -24.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -268.167948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.167948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.167948 (E_RNA) where: Base-Base interactions energy: -187.236 where: short stacking energy: -77.479 Base-Backbone interact. energy: -1.610 local terms energy: -79.321944 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -11.561 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -21.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -257.972123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.972123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.972123 (E_RNA) where: Base-Base interactions energy: -186.558 where: short stacking energy: -73.833 Base-Backbone interact. energy: -0.376 local terms energy: -71.037782 where: bonds (distance) C4'-P energy: -10.851 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -8.088 tors. eta vs tors. theta energy: -19.479 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: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -88.511943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.511943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.511943 (E_RNA) where: Base-Base interactions energy: -25.584 where: short stacking energy: -25.584 Base-Backbone interact. energy: -0.157 local terms energy: -62.770843 where: bonds (distance) C4'-P energy: -10.552 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -12.376 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: 1, replica: 4 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -333.404576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.404576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.404576 (E_RNA) where: Base-Base interactions energy: -236.526 where: short stacking energy: -101.930 Base-Backbone interact. energy: -0.014 local terms energy: -96.864794 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -24.219 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: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -330.939275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.939275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.939275 (E_RNA) where: Base-Base interactions energy: -231.631 where: short stacking energy: -99.844 Base-Backbone interact. energy: -0.089 local terms energy: -99.218784 where: bonds (distance) C4'-P energy: -16.132 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -25.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -318.888830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.888830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.888830 (E_RNA) where: Base-Base interactions energy: -222.586 where: short stacking energy: -99.928 Base-Backbone interact. energy: -0.086 local terms energy: -96.216703 where: bonds (distance) C4'-P energy: -13.819 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -30.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -306.537087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.537087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.537087 (E_RNA) where: Base-Base interactions energy: -206.533 where: short stacking energy: -83.921 Base-Backbone interact. energy: -0.067 local terms energy: -99.936865 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -28.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -308.237671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.237671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.237671 (E_RNA) where: Base-Base interactions energy: -216.806 where: short stacking energy: -98.548 Base-Backbone interact. energy: -0.029 local terms energy: -91.403211 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -24.546 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: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -309.679798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.679798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.679798 (E_RNA) where: Base-Base interactions energy: -216.874 where: short stacking energy: -81.657 Base-Backbone interact. energy: -0.909 local terms energy: -91.896825 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -21.453 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: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -292.258527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.258527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.258527 (E_RNA) where: Base-Base interactions energy: -209.639 where: short stacking energy: -85.977 Base-Backbone interact. energy: -0.049 local terms energy: -82.570553 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -14.459 flat angles C4'-P-C4' energy: -14.457 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -22.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -290.147738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.147738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.147738 (E_RNA) where: Base-Base interactions energy: -203.620 where: short stacking energy: -74.399 Base-Backbone interact. energy: -0.245 local terms energy: -86.283171 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -19.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -274.162550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.162550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.162550 (E_RNA) where: Base-Base interactions energy: -183.997 where: short stacking energy: -79.479 Base-Backbone interact. energy: 1.188 local terms energy: -91.353900 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -19.668 flat angles C4'-P-C4' energy: -18.547 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -24.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -95.432722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.432722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.432722 (E_RNA) where: Base-Base interactions energy: -40.820 where: short stacking energy: -25.769 Base-Backbone interact. energy: -0.387 local terms energy: -54.226262 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -18.788 flat angles C4'-P-C4' energy: -11.882 flat angles P-C4'-P energy: -5.900 tors. eta vs tors. theta energy: -2.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -332.953935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.953935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.953935 (E_RNA) where: Base-Base interactions energy: -228.099 where: short stacking energy: -93.417 Base-Backbone interact. energy: -0.858 local terms energy: -103.996852 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -28.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -325.768297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.768297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.768297 (E_RNA) where: Base-Base interactions energy: -231.607 where: short stacking energy: -89.302 Base-Backbone interact. energy: -1.251 local terms energy: -92.910456 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -22.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -319.144440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.144440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.144440 (E_RNA) where: Base-Base interactions energy: -230.191 where: short stacking energy: -81.702 Base-Backbone interact. energy: -0.129 local terms energy: -88.823824 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -22.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -320.275772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.275772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.275772 (E_RNA) where: Base-Base interactions energy: -230.437 where: short stacking energy: -100.200 Base-Backbone interact. energy: -0.002 local terms energy: -89.836744 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -13.959 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -27.090 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: 8 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -310.648106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.648106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.648106 (E_RNA) where: Base-Base interactions energy: -213.420 where: short stacking energy: -83.753 Base-Backbone interact. energy: -0.088 local terms energy: -97.140942 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -14.802 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -24.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -300.779682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.779682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.779682 (E_RNA) where: Base-Base interactions energy: -208.860 where: short stacking energy: -88.764 Base-Backbone interact. energy: -0.055 local terms energy: -91.864816 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -13.252 tors. eta vs tors. theta energy: -27.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -292.882951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.882951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.882951 (E_RNA) where: Base-Base interactions energy: -211.441 where: short stacking energy: -81.010 Base-Backbone interact. energy: -0.494 local terms energy: -80.947208 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -25.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -273.543554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.543554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.543554 (E_RNA) where: Base-Base interactions energy: -184.470 where: short stacking energy: -76.255 Base-Backbone interact. energy: -0.047 local terms energy: -89.026244 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -18.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -266.385107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.385107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.385107 (E_RNA) where: Base-Base interactions energy: -185.510 where: short stacking energy: -71.437 Base-Backbone interact. energy: -0.076 local terms energy: -80.799104 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -16.928 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -18.313 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: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -92.582547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.582547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.582547 (E_RNA) where: Base-Base interactions energy: -31.971 where: short stacking energy: -24.523 Base-Backbone interact. energy: 6.512 local terms energy: -67.123638 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -4.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -327.281054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.281054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.281054 (E_RNA) where: Base-Base interactions energy: -235.243 where: short stacking energy: -97.698 Base-Backbone interact. energy: 0.112 local terms energy: -92.150094 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -25.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -326.246486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.246486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.246486 (E_RNA) where: Base-Base interactions energy: -230.776 where: short stacking energy: -93.932 Base-Backbone interact. energy: -0.004 local terms energy: -95.466182 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -30.761 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: 154 Temperature: 1.000000 Total energy: -311.548607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.548607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.548607 (E_RNA) where: Base-Base interactions energy: -219.781 where: short stacking energy: -89.553 Base-Backbone interact. energy: -0.002 local terms energy: -91.765255 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -17.572 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -27.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -317.111020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.111020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.111020 (E_RNA) where: Base-Base interactions energy: -219.879 where: short stacking energy: -87.430 Base-Backbone interact. energy: -0.003 local terms energy: -97.229082 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -18.998 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -26.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -308.432820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.432820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.432820 (E_RNA) where: Base-Base interactions energy: -217.455 where: short stacking energy: -90.101 Base-Backbone interact. energy: -0.182 local terms energy: -90.796394 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -27.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -295.404440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.404440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.404440 (E_RNA) where: Base-Base interactions energy: -198.757 where: short stacking energy: -82.786 Base-Backbone interact. energy: -0.137 local terms energy: -96.510354 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -23.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -273.872292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.872292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.872292 (E_RNA) where: Base-Base interactions energy: -191.696 where: short stacking energy: -85.077 Base-Backbone interact. energy: -0.020 local terms energy: -82.156253 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -14.728 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -23.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -291.187317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.187317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.187317 (E_RNA) where: Base-Base interactions energy: -199.432 where: short stacking energy: -83.179 Base-Backbone interact. energy: -0.043 local terms energy: -91.712191 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -24.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -266.446265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.446265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.446265 (E_RNA) where: Base-Base interactions energy: -179.473 where: short stacking energy: -69.800 Base-Backbone interact. energy: -1.172 local terms energy: -85.801133 where: bonds (distance) C4'-P energy: -12.982 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -22.400 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: 10, replica: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -103.261331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.261331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.261331 (E_RNA) where: Base-Base interactions energy: -42.604 where: short stacking energy: -30.237 Base-Backbone interact. energy: -0.670 local terms energy: -59.987793 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -9.010 flat angles P-C4'-P energy: -5.538 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: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -331.878534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.878534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.878534 (E_RNA) where: Base-Base interactions energy: -230.564 where: short stacking energy: -101.413 Base-Backbone interact. energy: -0.076 local terms energy: -101.238487 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -27.143 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: 5 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -321.516838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.516838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.516838 (E_RNA) where: Base-Base interactions energy: -221.539 where: short stacking energy: -91.457 Base-Backbone interact. energy: -0.053 local terms energy: -99.924957 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -26.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -327.491996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.491996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.491996 (E_RNA) where: Base-Base interactions energy: -225.342 where: short stacking energy: -95.468 Base-Backbone interact. energy: -0.012 local terms energy: -102.138052 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -28.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -309.923220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.923220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.923220 (E_RNA) where: Base-Base interactions energy: -211.036 where: short stacking energy: -82.429 Base-Backbone interact. energy: -0.193 local terms energy: -98.694512 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -22.490 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: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -314.568460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.568460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.568460 (E_RNA) where: Base-Base interactions energy: -221.975 where: short stacking energy: -90.093 Base-Backbone interact. energy: -0.282 local terms energy: -92.311569 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -23.601 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: 6, replica: 7 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -291.950897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.950897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.950897 (E_RNA) where: Base-Base interactions energy: -201.522 where: short stacking energy: -79.726 Base-Backbone interact. energy: -0.046 local terms energy: -90.383163 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -17.402 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -22.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -296.737138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.737138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.737138 (E_RNA) where: Base-Base interactions energy: -202.150 where: short stacking energy: -80.852 Base-Backbone interact. energy: -0.020 local terms energy: -94.567791 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -22.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -308.647124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.647124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.647124 (E_RNA) where: Base-Base interactions energy: -214.671 where: short stacking energy: -87.194 Base-Backbone interact. energy: -0.213 local terms energy: -93.762888 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -18.830 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -25.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -273.583065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.583065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.583065 (E_RNA) where: Base-Base interactions energy: -192.917 where: short stacking energy: -74.909 Base-Backbone interact. energy: -0.002 local terms energy: -80.663976 where: bonds (distance) C4'-P energy: -12.124 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -24.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -106.876600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.876600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.876600 (E_RNA) where: Base-Base interactions energy: -43.248 where: short stacking energy: -39.600 Base-Backbone interact. energy: -0.074 local terms energy: -63.554681 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -9.229 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -8.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -333.461016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.461016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.461016 (E_RNA) where: Base-Base interactions energy: -235.786 where: short stacking energy: -98.761 Base-Backbone interact. energy: -0.100 local terms energy: -97.574955 where: bonds (distance) C4'-P energy: -18.223 bonds (distance) P-C4' energy: -19.087 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -25.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -328.758619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.758619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.758619 (E_RNA) where: Base-Base interactions energy: -231.827 where: short stacking energy: -94.520 Base-Backbone interact. energy: -0.266 local terms energy: -96.665969 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -24.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -320.839222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.839222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.839222 (E_RNA) where: Base-Base interactions energy: -223.673 where: short stacking energy: -95.944 Base-Backbone interact. energy: -0.002 local terms energy: -97.164137 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -18.949 flat angles P-C4'-P energy: -11.151 tors. eta vs tors. theta energy: -30.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -316.757424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.757424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.757424 (E_RNA) where: Base-Base interactions energy: -224.041 where: short stacking energy: -90.321 Base-Backbone interact. energy: -0.665 local terms energy: -92.051532 where: bonds (distance) C4'-P energy: -11.992 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -27.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -312.462112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.462112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.462112 (E_RNA) where: Base-Base interactions energy: -217.234 where: short stacking energy: -90.397 Base-Backbone interact. energy: -0.042 local terms energy: -95.186220 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -21.093 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -23.398 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: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -304.895200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.895200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.895200 (E_RNA) where: Base-Base interactions energy: -216.663 where: short stacking energy: -83.688 Base-Backbone interact. energy: -0.100 local terms energy: -88.131740 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -25.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -293.625408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.625408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.625408 (E_RNA) where: Base-Base interactions energy: -200.836 where: short stacking energy: -82.971 Base-Backbone interact. energy: -0.580 local terms energy: -92.209054 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -22.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -283.491504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.491504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.491504 (E_RNA) where: Base-Base interactions energy: -200.079 where: short stacking energy: -86.934 Base-Backbone interact. energy: -0.080 local terms energy: -83.332101 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -6.627 tors. eta vs tors. theta energy: -20.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -271.285132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.285132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.285132 (E_RNA) where: Base-Base interactions energy: -191.374 where: short stacking energy: -69.077 Base-Backbone interact. energy: -0.190 local terms energy: -79.721152 where: bonds (distance) C4'-P energy: -10.555 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -23.001 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: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -122.310471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.310471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.310471 (E_RNA) where: Base-Base interactions energy: -64.952 where: short stacking energy: -28.373 Base-Backbone interact. energy: 0.455 local terms energy: -57.813175 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -11.584 flat angles C4'-P-C4' energy: -13.706 flat angles P-C4'-P energy: -9.843 tors. eta vs tors. theta energy: -2.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -328.847170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.847170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.847170 (E_RNA) where: Base-Base interactions energy: -227.696 where: short stacking energy: -97.117 Base-Backbone interact. energy: 0.724 local terms energy: -101.875048 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -26.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -325.107700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.107700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.107700 (E_RNA) where: Base-Base interactions energy: -224.168 where: short stacking energy: -90.629 Base-Backbone interact. energy: -0.000 local terms energy: -100.939724 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -14.012 tors. eta vs tors. theta energy: -28.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -324.055815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.055815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.055815 (E_RNA) where: Base-Base interactions energy: -220.330 where: short stacking energy: -93.461 Base-Backbone interact. energy: 0.441 local terms energy: -104.166098 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -25.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -315.348638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.348638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.348638 (E_RNA) where: Base-Base interactions energy: -220.555 where: short stacking energy: -95.541 Base-Backbone interact. energy: -0.073 local terms energy: -94.720027 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -25.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -314.448501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.448501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.448501 (E_RNA) where: Base-Base interactions energy: -220.646 where: short stacking energy: -100.199 Base-Backbone interact. energy: -0.051 local terms energy: -93.751539 where: bonds (distance) C4'-P energy: -10.552 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -29.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -307.062688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.062688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.062688 (E_RNA) where: Base-Base interactions energy: -216.621 where: short stacking energy: -91.357 Base-Backbone interact. energy: -0.486 local terms energy: -89.955924 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -13.508 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -30.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -287.516831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.516831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.516831 (E_RNA) where: Base-Base interactions energy: -197.406 where: short stacking energy: -76.567 Base-Backbone interact. energy: -0.045 local terms energy: -90.065561 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -19.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -277.587046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.587046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.587046 (E_RNA) where: Base-Base interactions energy: -194.748 where: short stacking energy: -81.246 Base-Backbone interact. energy: 0.155 local terms energy: -82.993626 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -19.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -260.716767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.716767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.716767 (E_RNA) where: Base-Base interactions energy: -178.240 where: short stacking energy: -75.725 Base-Backbone interact. energy: 0.224 local terms energy: -82.701633 where: bonds (distance) C4'-P energy: -17.196 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -18.000 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: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -93.170061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.170061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.170061 (E_RNA) where: Base-Base interactions energy: -36.799 where: short stacking energy: -27.809 Base-Backbone interact. energy: -0.018 local terms energy: -56.353270 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -4.783 tors. eta vs tors. theta energy: -2.548 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: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -332.656096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.656096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.656096 (E_RNA) where: Base-Base interactions energy: -226.370 where: short stacking energy: -95.844 Base-Backbone interact. energy: -0.387 local terms energy: -105.898958 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -29.699 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: 5 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -316.495791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.495791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.495791 (E_RNA) where: Base-Base interactions energy: -218.915 where: short stacking energy: -89.848 Base-Backbone interact. energy: -0.132 local terms energy: -97.449099 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -14.996 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -25.736 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: 8 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -312.634036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.634036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.634036 (E_RNA) where: Base-Base interactions energy: -217.723 where: short stacking energy: -91.314 Base-Backbone interact. energy: -0.021 local terms energy: -94.889712 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -27.961 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: 4 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -316.291044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.291044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.291044 (E_RNA) where: Base-Base interactions energy: -221.321 where: short stacking energy: -89.956 Base-Backbone interact. energy: -0.057 local terms energy: -94.913079 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -24.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -316.910978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.910978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.910978 (E_RNA) where: Base-Base interactions energy: -220.764 where: short stacking energy: -89.357 Base-Backbone interact. energy: -0.097 local terms energy: -96.050692 where: bonds (distance) C4'-P energy: -12.452 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -24.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -296.361835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.361835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.361835 (E_RNA) where: Base-Base interactions energy: -202.607 where: short stacking energy: -86.638 Base-Backbone interact. energy: -0.023 local terms energy: -93.731491 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -14.608 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -24.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -274.134928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.134928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.134928 (E_RNA) where: Base-Base interactions energy: -191.991 where: short stacking energy: -82.545 Base-Backbone interact. energy: -1.288 local terms energy: -80.855143 where: bonds (distance) C4'-P energy: -13.027 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -10.158 tors. eta vs tors. theta energy: -21.411 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: 1 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -282.114022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.114022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.114022 (E_RNA) where: Base-Base interactions energy: -201.033 where: short stacking energy: -88.378 Base-Backbone interact. energy: -0.014 local terms energy: -81.067820 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -10.739 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -14.971 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: 2 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -273.688203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.688203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.688203 (E_RNA) where: Base-Base interactions energy: -184.594 where: short stacking energy: -80.854 Base-Backbone interact. energy: -0.056 local terms energy: -89.038074 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -12.659 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -24.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -88.184188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.184188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.184188 (E_RNA) where: Base-Base interactions energy: -28.967 where: short stacking energy: -26.215 Base-Backbone interact. energy: -0.296 local terms energy: -58.920735 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: 1.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -332.570424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.570424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.570424 (E_RNA) where: Base-Base interactions energy: -226.814 where: short stacking energy: -96.234 Base-Backbone interact. energy: -0.001 local terms energy: -105.756025 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -29.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -320.028814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.028814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.028814 (E_RNA) where: Base-Base interactions energy: -226.061 where: short stacking energy: -87.899 Base-Backbone interact. energy: -0.984 local terms energy: -92.983987 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -25.935 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: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -315.209928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.209928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.209928 (E_RNA) where: Base-Base interactions energy: -217.307 where: short stacking energy: -94.935 Base-Backbone interact. energy: -0.479 local terms energy: -97.423423 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -24.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -307.460826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.460826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.460826 (E_RNA) where: Base-Base interactions energy: -215.576 where: short stacking energy: -78.005 Base-Backbone interact. energy: -0.706 local terms energy: -91.178639 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -20.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -296.481426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.481426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.481426 (E_RNA) where: Base-Base interactions energy: -199.598 where: short stacking energy: -81.559 Base-Backbone interact. energy: -0.011 local terms energy: -96.872433 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -20.714 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -23.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -303.216047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.216047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.216047 (E_RNA) where: Base-Base interactions energy: -211.179 where: short stacking energy: -92.485 Base-Backbone interact. energy: -0.418 local terms energy: -91.618786 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -16.105 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -27.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -284.485429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.485429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.485429 (E_RNA) where: Base-Base interactions energy: -193.944 where: short stacking energy: -80.321 Base-Backbone interact. energy: -0.036 local terms energy: -90.504585 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -24.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -288.367502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.367502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.367502 (E_RNA) where: Base-Base interactions energy: -202.824 where: short stacking energy: -90.523 Base-Backbone interact. energy: -0.001 local terms energy: -85.542249 where: bonds (distance) C4'-P energy: -8.924 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -25.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -256.245819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.245819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.245819 (E_RNA) where: Base-Base interactions energy: -181.163 where: short stacking energy: -65.918 Base-Backbone interact. energy: -0.036 local terms energy: -75.046638 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -11.985 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -13.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -88.332757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.332757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.332757 (E_RNA) where: Base-Base interactions energy: -26.629 where: short stacking energy: -22.640 Base-Backbone interact. energy: -0.080 local terms energy: -61.624556 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -12.258 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: 3.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -336.639935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.639935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.639935 (E_RNA) where: Base-Base interactions energy: -227.504 where: short stacking energy: -94.715 Base-Backbone interact. energy: -0.053 local terms energy: -109.082821 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -20.691 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -29.910 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: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -331.480874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.480874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.480874 (E_RNA) where: Base-Base interactions energy: -234.189 where: short stacking energy: -103.012 Base-Backbone interact. energy: -0.016 local terms energy: -97.275911 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -26.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -321.797221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.797221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.797221 (E_RNA) where: Base-Base interactions energy: -223.325 where: short stacking energy: -93.872 Base-Backbone interact. energy: -0.315 local terms energy: -98.157490 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -25.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -309.372874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.372874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.372874 (E_RNA) where: Base-Base interactions energy: -214.885 where: short stacking energy: -84.740 Base-Backbone interact. energy: -0.122 local terms energy: -94.366521 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -25.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -307.727785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.727785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.727785 (E_RNA) where: Base-Base interactions energy: -212.913 where: short stacking energy: -85.015 Base-Backbone interact. energy: -0.036 local terms energy: -94.778629 where: bonds (distance) C4'-P energy: -16.280 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -23.838 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: 6, replica: 7 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -297.325202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.325202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.325202 (E_RNA) where: Base-Base interactions energy: -210.181 where: short stacking energy: -86.594 Base-Backbone interact. energy: -0.070 local terms energy: -87.074444 where: bonds (distance) C4'-P energy: -11.857 bonds (distance) P-C4' energy: -19.065 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -24.704 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: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -306.758780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.758780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.758780 (E_RNA) where: Base-Base interactions energy: -215.129 where: short stacking energy: -89.679 Base-Backbone interact. energy: -0.283 local terms energy: -91.346804 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -15.453 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -28.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -281.952942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.952942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.952942 (E_RNA) where: Base-Base interactions energy: -196.060 where: short stacking energy: -77.883 Base-Backbone interact. energy: 0.290 local terms energy: -86.183700 where: bonds (distance) C4'-P energy: -18.735 bonds (distance) P-C4' energy: -17.626 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -19.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -231.810183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.810183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.810183 (E_RNA) where: Base-Base interactions energy: -159.088 where: short stacking energy: -72.241 Base-Backbone interact. energy: 0.553 local terms energy: -73.275113 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -15.570 flat angles P-C4'-P energy: -6.433 tors. eta vs tors. theta energy: -15.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -95.624964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.624964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.624964 (E_RNA) where: Base-Base interactions energy: -36.423 where: short stacking energy: -35.823 Base-Backbone interact. energy: -0.184 local terms energy: -59.017656 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -8.561 flat angles P-C4'-P energy: -8.171 tors. eta vs tors. theta energy: -11.192 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: 161 Temperature: 0.900000 Total energy: -325.965142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.965142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.965142 (E_RNA) where: Base-Base interactions energy: -223.242 where: short stacking energy: -94.515 Base-Backbone interact. energy: -0.027 local terms energy: -102.695971 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -20.811 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -30.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -327.050766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.050766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.050766 (E_RNA) where: Base-Base interactions energy: -226.682 where: short stacking energy: -96.509 Base-Backbone interact. energy: -0.000 local terms energy: -100.368035 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -31.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -317.279422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.279422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.279422 (E_RNA) where: Base-Base interactions energy: -222.054 where: short stacking energy: -86.855 Base-Backbone interact. energy: -0.096 local terms energy: -95.129155 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -21.910 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: 161 Temperature: 1.050000 Total energy: -316.020559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.020559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.020559 (E_RNA) where: Base-Base interactions energy: -222.277 where: short stacking energy: -94.494 Base-Backbone interact. energy: 0.318 local terms energy: -94.062169 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -25.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -312.997355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.997355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.997355 (E_RNA) where: Base-Base interactions energy: -219.001 where: short stacking energy: -93.459 Base-Backbone interact. energy: 1.056 local terms energy: -95.052339 where: bonds (distance) C4'-P energy: -14.563 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -26.789 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: 6, replica: 2 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -302.736683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.736683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.736683 (E_RNA) where: Base-Base interactions energy: -214.843 where: short stacking energy: -84.637 Base-Backbone interact. energy: -0.010 local terms energy: -87.884303 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -16.806 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -25.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -286.684263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.684263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.684263 (E_RNA) where: Base-Base interactions energy: -201.181 where: short stacking energy: -82.350 Base-Backbone interact. energy: -0.231 local terms energy: -85.272758 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -23.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -291.691543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.691543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.691543 (E_RNA) where: Base-Base interactions energy: -214.443 where: short stacking energy: -92.037 Base-Backbone interact. energy: -0.027 local terms energy: -77.220991 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -9.560 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -26.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -235.848126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.848126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.848126 (E_RNA) where: Base-Base interactions energy: -160.451 where: short stacking energy: -69.699 Base-Backbone interact. energy: -0.007 local terms energy: -75.389579 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -10.315 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -21.685 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: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -96.352718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.352718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.352718 (E_RNA) where: Base-Base interactions energy: -31.352 where: short stacking energy: -30.821 Base-Backbone interact. energy: -0.035 local terms energy: -64.965830 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -13.938 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -6.126 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: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -337.880853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.880853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.880853 (E_RNA) where: Base-Base interactions energy: -230.285 where: short stacking energy: -102.164 Base-Backbone interact. energy: -0.041 local terms energy: -107.555336 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -30.692 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: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -328.337289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.337289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.337289 (E_RNA) where: Base-Base interactions energy: -225.093 where: short stacking energy: -95.902 Base-Backbone interact. energy: -0.007 local terms energy: -103.237128 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -30.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -319.674347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.674347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.674347 (E_RNA) where: Base-Base interactions energy: -227.677 where: short stacking energy: -87.798 Base-Backbone interact. energy: -0.104 local terms energy: -91.893505 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -19.332 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -23.744 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: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -308.466242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.466242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.466242 (E_RNA) where: Base-Base interactions energy: -213.493 where: short stacking energy: -85.460 Base-Backbone interact. energy: -0.444 local terms energy: -94.529386 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -19.211 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -25.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -300.505384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.505384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.505384 (E_RNA) where: Base-Base interactions energy: -208.631 where: short stacking energy: -84.019 Base-Backbone interact. energy: 0.176 local terms energy: -92.049913 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -24.076 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: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -294.259958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.259958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.259958 (E_RNA) where: Base-Base interactions energy: -206.160 where: short stacking energy: -81.909 Base-Backbone interact. energy: -0.112 local terms energy: -87.987476 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -19.369 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -22.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -286.895676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.895676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.895676 (E_RNA) where: Base-Base interactions energy: -198.691 where: short stacking energy: -83.640 Base-Backbone interact. energy: -0.823 local terms energy: -87.381961 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -22.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -282.628525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.628525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.628525 (E_RNA) where: Base-Base interactions energy: -204.120 where: short stacking energy: -80.475 Base-Backbone interact. energy: 1.373 local terms energy: -79.881919 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -12.756 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -13.440 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: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -211.992896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.992896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.992896 (E_RNA) where: Base-Base interactions energy: -142.816 where: short stacking energy: -63.235 Base-Backbone interact. energy: -1.466 local terms energy: -67.710913 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -11.050 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -13.060 tors. eta vs tors. theta energy: -11.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -91.952617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.952617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.952617 (E_RNA) where: Base-Base interactions energy: -40.201 where: short stacking energy: -37.559 Base-Backbone interact. energy: 0.602 local terms energy: -52.353411 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -13.558 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -5.241 tors. eta vs tors. theta energy: -0.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -325.299327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.299327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.299327 (E_RNA) where: Base-Base interactions energy: -226.569 where: short stacking energy: -97.526 Base-Backbone interact. energy: -0.013 local terms energy: -98.717948 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -27.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -328.003263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.003263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.003263 (E_RNA) where: Base-Base interactions energy: -225.691 where: short stacking energy: -99.441 Base-Backbone interact. energy: -0.132 local terms energy: -102.179987 where: bonds (distance) C4'-P energy: -20.833 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -27.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -322.386477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.386477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.386477 (E_RNA) where: Base-Base interactions energy: -224.185 where: short stacking energy: -88.621 Base-Backbone interact. energy: -0.149 local terms energy: -98.052633 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -19.494 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -25.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -309.987022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.987022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.987022 (E_RNA) where: Base-Base interactions energy: -214.508 where: short stacking energy: -90.928 Base-Backbone interact. energy: -0.140 local terms energy: -95.339288 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -24.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -296.232691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.232691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.232691 (E_RNA) where: Base-Base interactions energy: -208.753 where: short stacking energy: -85.359 Base-Backbone interact. energy: -0.048 local terms energy: -87.431848 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -15.025 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: 6, replica: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -296.656997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.656997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.656997 (E_RNA) where: Base-Base interactions energy: -212.545 where: short stacking energy: -83.169 Base-Backbone interact. energy: -0.112 local terms energy: -83.999893 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -12.275 flat angles P-C4'-P energy: -13.479 tors. eta vs tors. theta energy: -24.244 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: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -285.883332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.883332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.883332 (E_RNA) where: Base-Base interactions energy: -195.982 where: short stacking energy: -76.136 Base-Backbone interact. energy: -0.035 local terms energy: -89.866034 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -21.167 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: 8, replica: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -281.168083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.168083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.168083 (E_RNA) where: Base-Base interactions energy: -195.003 where: short stacking energy: -84.492 Base-Backbone interact. energy: 0.210 local terms energy: -86.374800 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -12.084 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -23.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -208.532371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.532371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.532371 (E_RNA) where: Base-Base interactions energy: -135.061 where: short stacking energy: -54.374 Base-Backbone interact. energy: 0.462 local terms energy: -73.933267 where: bonds (distance) C4'-P energy: -15.155 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -10.383 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: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -105.526400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.526400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.526400 (E_RNA) where: Base-Base interactions energy: -35.059 where: short stacking energy: -35.059 Base-Backbone interact. energy: -0.633 local terms energy: -69.834152 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -5.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -327.013747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.013747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.013747 (E_RNA) where: Base-Base interactions energy: -228.082 where: short stacking energy: -103.277 Base-Backbone interact. energy: -0.007 local terms energy: -98.924970 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -27.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -332.095761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.095761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.095761 (E_RNA) where: Base-Base interactions energy: -230.486 where: short stacking energy: -99.471 Base-Backbone interact. energy: -0.001 local terms energy: -101.608575 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -26.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -319.049815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.049815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.049815 (E_RNA) where: Base-Base interactions energy: -222.182 where: short stacking energy: -86.542 Base-Backbone interact. energy: -0.034 local terms energy: -96.833806 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -24.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -307.438399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.438399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.438399 (E_RNA) where: Base-Base interactions energy: -209.046 where: short stacking energy: -93.968 Base-Backbone interact. energy: -0.009 local terms energy: -98.383340 where: bonds (distance) C4'-P energy: -18.664 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -26.306 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: 5, replica: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -296.649433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.649433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.649433 (E_RNA) where: Base-Base interactions energy: -208.104 where: short stacking energy: -77.096 Base-Backbone interact. energy: -0.029 local terms energy: -88.517256 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -19.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -280.092949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.092949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.092949 (E_RNA) where: Base-Base interactions energy: -196.477 where: short stacking energy: -80.689 Base-Backbone interact. energy: -0.208 local terms energy: -83.408105 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -21.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -287.976029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.976029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.976029 (E_RNA) where: Base-Base interactions energy: -202.818 where: short stacking energy: -81.932 Base-Backbone interact. energy: -0.010 local terms energy: -85.147409 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -23.515 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: 164 Temperature: 1.250000 Total energy: -283.112823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.112823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.112823 (E_RNA) where: Base-Base interactions energy: -197.012 where: short stacking energy: -70.122 Base-Backbone interact. energy: -1.108 local terms energy: -84.992722 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -14.196 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -21.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -216.963015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.963015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.963015 (E_RNA) where: Base-Base interactions energy: -148.756 where: short stacking energy: -66.619 Base-Backbone interact. energy: -0.252 local terms energy: -67.955155 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -19.986 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -9.171 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: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -91.522332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.522332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.522332 (E_RNA) where: Base-Base interactions energy: -29.802 where: short stacking energy: -21.667 Base-Backbone interact. energy: -0.725 local terms energy: -60.995442 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -0.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -331.361823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.361823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.361823 (E_RNA) where: Base-Base interactions energy: -227.985 where: short stacking energy: -101.952 Base-Backbone interact. energy: -0.066 local terms energy: -103.311481 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -29.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -328.266780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.266780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.266780 (E_RNA) where: Base-Base interactions energy: -225.673 where: short stacking energy: -92.353 Base-Backbone interact. energy: -0.395 local terms energy: -102.198421 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -28.265 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: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -307.359379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.359379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.359379 (E_RNA) where: Base-Base interactions energy: -215.840 where: short stacking energy: -93.860 Base-Backbone interact. energy: -1.094 local terms energy: -90.426062 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -19.198 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -23.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -319.881958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.881958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.881958 (E_RNA) where: Base-Base interactions energy: -234.210 where: short stacking energy: -79.977 Base-Backbone interact. energy: 0.183 local terms energy: -85.855098 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -23.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -317.616649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.616649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.616649 (E_RNA) where: Base-Base interactions energy: -221.677 where: short stacking energy: -87.129 Base-Backbone interact. energy: -0.084 local terms energy: -95.855551 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -26.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -299.293529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.293529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.293529 (E_RNA) where: Base-Base interactions energy: -219.822 where: short stacking energy: -79.061 Base-Backbone interact. energy: -0.061 local terms energy: -79.410391 where: bonds (distance) C4'-P energy: -12.109 bonds (distance) P-C4' energy: -12.464 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -15.633 tors. eta vs tors. theta energy: -20.176 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: 7, replica: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -282.813164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.813164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.813164 (E_RNA) where: Base-Base interactions energy: -202.385 where: short stacking energy: -80.794 Base-Backbone interact. energy: -0.318 local terms energy: -80.109473 where: bonds (distance) C4'-P energy: -10.894 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -13.590 tors. eta vs tors. theta energy: -23.139 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: 10 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -280.379939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.379939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.379939 (E_RNA) where: Base-Base interactions energy: -198.641 where: short stacking energy: -85.256 Base-Backbone interact. energy: 0.201 local terms energy: -81.940680 where: bonds (distance) C4'-P energy: -13.694 bonds (distance) P-C4' energy: -12.828 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -14.124 tors. eta vs tors. theta energy: -25.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -210.892452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.892452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.892452 (E_RNA) where: Base-Base interactions energy: -140.774 where: short stacking energy: -57.174 Base-Backbone interact. energy: 0.124 local terms energy: -70.241563 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -7.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -101.079552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.079552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.079552 (E_RNA) where: Base-Base interactions energy: -34.419 where: short stacking energy: -34.419 Base-Backbone interact. energy: -0.051 local terms energy: -66.609230 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -4.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -332.981023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.981023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.981023 (E_RNA) where: Base-Base interactions energy: -235.069 where: short stacking energy: -95.532 Base-Backbone interact. energy: -0.010 local terms energy: -97.901767 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -28.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -325.650813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.650813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.650813 (E_RNA) where: Base-Base interactions energy: -229.159 where: short stacking energy: -95.409 Base-Backbone interact. energy: -0.005 local terms energy: -96.486747 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -12.860 tors. eta vs tors. theta energy: -26.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -320.548251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.548251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.548251 (E_RNA) where: Base-Base interactions energy: -226.903 where: short stacking energy: -85.031 Base-Backbone interact. energy: -0.848 local terms energy: -92.797352 where: bonds (distance) C4'-P energy: -18.341 bonds (distance) P-C4' energy: -13.597 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -24.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -304.914570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.914570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.914570 (E_RNA) where: Base-Base interactions energy: -214.713 where: short stacking energy: -86.478 Base-Backbone interact. energy: 1.448 local terms energy: -91.649839 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -20.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -317.293135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.293135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.293135 (E_RNA) where: Base-Base interactions energy: -220.371 where: short stacking energy: -88.497 Base-Backbone interact. energy: -0.012 local terms energy: -96.909941 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -26.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -298.588384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.588384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.588384 (E_RNA) where: Base-Base interactions energy: -210.630 where: short stacking energy: -81.755 Base-Backbone interact. energy: -0.991 local terms energy: -86.966709 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -15.069 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: -20.436 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: 10 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -278.370484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.370484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.370484 (E_RNA) where: Base-Base interactions energy: -194.276 where: short stacking energy: -76.862 Base-Backbone interact. energy: -0.747 local terms energy: -83.347612 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -23.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -265.395126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.395126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.395126 (E_RNA) where: Base-Base interactions energy: -186.371 where: short stacking energy: -76.304 Base-Backbone interact. energy: -0.021 local terms energy: -79.003025 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -15.094 flat angles C4'-P-C4' energy: -16.191 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -19.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -198.745496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.745496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.745496 (E_RNA) where: Base-Base interactions energy: -122.652 where: short stacking energy: -58.551 Base-Backbone interact. energy: -0.424 local terms energy: -75.668968 where: bonds (distance) C4'-P energy: -11.654 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -18.250 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -15.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -90.986640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.986640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.986640 (E_RNA) where: Base-Base interactions energy: -36.465 where: short stacking energy: -32.449 Base-Backbone interact. energy: -0.439 local terms energy: -54.083150 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -11.853 flat angles P-C4'-P energy: -5.446 tors. eta vs tors. theta energy: 0.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -321.900125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.900125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.900125 (E_RNA) where: Base-Base interactions energy: -223.197 where: short stacking energy: -88.449 Base-Backbone interact. energy: -0.128 local terms energy: -98.574768 where: bonds (distance) C4'-P energy: -16.483 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -26.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -326.704309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.704309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.704309 (E_RNA) where: Base-Base interactions energy: -227.602 where: short stacking energy: -93.427 Base-Backbone interact. energy: -0.018 local terms energy: -99.083808 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -16.914 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -27.013 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: 167 Temperature: 1.000000 Total energy: -310.665517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.665517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.665517 (E_RNA) where: Base-Base interactions energy: -220.976 where: short stacking energy: -88.853 Base-Backbone interact. energy: -0.235 local terms energy: -89.454257 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -25.463 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: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -311.594535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.594535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.594535 (E_RNA) where: Base-Base interactions energy: -213.804 where: short stacking energy: -89.946 Base-Backbone interact. energy: 1.154 local terms energy: -98.944444 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -23.731 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: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -294.341298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.341298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.341298 (E_RNA) where: Base-Base interactions energy: -203.916 where: short stacking energy: -78.599 Base-Backbone interact. energy: -0.213 local terms energy: -90.212640 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -13.304 flat angles C4'-P-C4' energy: -17.032 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -22.322 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: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -289.761407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.761407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.761407 (E_RNA) where: Base-Base interactions energy: -213.163 where: short stacking energy: -85.805 Base-Backbone interact. energy: -0.020 local terms energy: -76.578272 where: bonds (distance) C4'-P energy: -11.414 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -25.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -301.737389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.737389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.737389 (E_RNA) where: Base-Base interactions energy: -213.284 where: short stacking energy: -88.716 Base-Backbone interact. energy: -0.075 local terms energy: -88.378697 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: -26.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -274.608240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.608240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.608240 (E_RNA) where: Base-Base interactions energy: -192.843 where: short stacking energy: -74.783 Base-Backbone interact. energy: -0.035 local terms energy: -81.729840 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -13.278 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -19.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -214.510233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.510233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.510233 (E_RNA) where: Base-Base interactions energy: -140.088 where: short stacking energy: -60.778 Base-Backbone interact. energy: -1.400 local terms energy: -73.021763 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -11.797 flat angles C4'-P-C4' energy: -17.223 flat angles P-C4'-P energy: -12.976 tors. eta vs tors. theta energy: -13.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -93.275885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.275885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.275885 (E_RNA) where: Base-Base interactions energy: -35.891 where: short stacking energy: -30.547 Base-Backbone interact. energy: -0.309 local terms energy: -57.076035 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -6.130 tors. eta vs tors. theta energy: 0.374 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: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -331.530440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.530440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.530440 (E_RNA) where: Base-Base interactions energy: -227.701 where: short stacking energy: -97.079 Base-Backbone interact. energy: -1.405 local terms energy: -102.424213 where: bonds (distance) C4'-P energy: -18.064 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -15.072 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: 2, replica: 8 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -317.627662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.627662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.627662 (E_RNA) where: Base-Base interactions energy: -214.692 where: short stacking energy: -90.292 Base-Backbone interact. energy: -0.998 local terms energy: -101.937326 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -24.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -323.620526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.620526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.620526 (E_RNA) where: Base-Base interactions energy: -222.026 where: short stacking energy: -93.034 Base-Backbone interact. energy: -0.005 local terms energy: -101.589069 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -27.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -315.203842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.203842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.203842 (E_RNA) where: Base-Base interactions energy: -220.739 where: short stacking energy: -87.671 Base-Backbone interact. energy: -0.115 local terms energy: -94.350218 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -20.016 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -21.765 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: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -308.739448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.739448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.739448 (E_RNA) where: Base-Base interactions energy: -210.104 where: short stacking energy: -90.605 Base-Backbone interact. energy: -0.516 local terms energy: -98.119316 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -26.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -289.760173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.760173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.760173 (E_RNA) where: Base-Base interactions energy: -200.128 where: short stacking energy: -86.477 Base-Backbone interact. energy: -0.194 local terms energy: -89.438102 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -16.909 flat angles C4'-P-C4' energy: -18.748 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -25.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -314.308615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.308615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.308615 (E_RNA) where: Base-Base interactions energy: -221.555 where: short stacking energy: -90.596 Base-Backbone interact. energy: -0.002 local terms energy: -92.751470 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -15.295 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -30.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -288.076230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.076230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.076230 (E_RNA) where: Base-Base interactions energy: -201.000 where: short stacking energy: -79.105 Base-Backbone interact. energy: -0.218 local terms energy: -86.857416 where: bonds (distance) C4'-P energy: -12.184 bonds (distance) P-C4' energy: -13.720 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -23.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -211.880405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.880405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.880405 (E_RNA) where: Base-Base interactions energy: -140.944 where: short stacking energy: -55.135 Base-Backbone interact. energy: -0.168 local terms energy: -70.767944 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -7.540 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: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -101.496740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.496740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.496740 (E_RNA) where: Base-Base interactions energy: -40.692 where: short stacking energy: -29.748 Base-Backbone interact. energy: 1.723 local terms energy: -62.527430 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -12.620 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -3.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -333.413106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.413106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.413106 (E_RNA) where: Base-Base interactions energy: -237.727 where: short stacking energy: -104.119 Base-Backbone interact. energy: -0.610 local terms energy: -95.076648 where: bonds (distance) C4'-P energy: -16.208 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -27.618 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: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -327.473783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.473783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.473783 (E_RNA) where: Base-Base interactions energy: -234.645 where: short stacking energy: -102.966 Base-Backbone interact. energy: -0.034 local terms energy: -92.795438 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -26.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -317.707161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.707161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.707161 (E_RNA) where: Base-Base interactions energy: -224.167 where: short stacking energy: -94.569 Base-Backbone interact. energy: -0.144 local terms energy: -93.396558 where: bonds (distance) C4'-P energy: -14.825 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -26.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -312.962730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.962730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.962730 (E_RNA) where: Base-Base interactions energy: -226.373 where: short stacking energy: -91.839 Base-Backbone interact. energy: -0.517 local terms energy: -86.072575 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -15.193 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -25.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -312.515463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.515463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.515463 (E_RNA) where: Base-Base interactions energy: -218.901 where: short stacking energy: -86.181 Base-Backbone interact. energy: -0.320 local terms energy: -93.294519 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -24.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -310.493657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.493657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.493657 (E_RNA) where: Base-Base interactions energy: -207.356 where: short stacking energy: -84.984 Base-Backbone interact. energy: -0.224 local terms energy: -102.914528 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -28.478 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: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -296.532183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.532183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.532183 (E_RNA) where: Base-Base interactions energy: -213.692 where: short stacking energy: -80.830 Base-Backbone interact. energy: -0.028 local terms energy: -82.812116 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -20.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -267.600169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.600169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.600169 (E_RNA) where: Base-Base interactions energy: -183.420 where: short stacking energy: -75.997 Base-Backbone interact. energy: 0.189 local terms energy: -84.369257 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -17.476 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: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -199.749237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.749237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.749237 (E_RNA) where: Base-Base interactions energy: -149.184 where: short stacking energy: -63.346 Base-Backbone interact. energy: 0.137 local terms energy: -50.701899 where: bonds (distance) C4'-P energy: -12.203 bonds (distance) P-C4' energy: -3.210 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -9.088 tors. eta vs tors. theta energy: -10.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -90.960033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.960033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.960033 (E_RNA) where: Base-Base interactions energy: -29.419 where: short stacking energy: -26.579 Base-Backbone interact. energy: -0.549 local terms energy: -60.992675 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -13.376 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -1.086 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: 1, replica: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -334.479152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.479152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.479152 (E_RNA) where: Base-Base interactions energy: -233.122 where: short stacking energy: -103.962 Base-Backbone interact. energy: -0.005 local terms energy: -101.351730 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -29.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -329.349328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.349328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.349328 (E_RNA) where: Base-Base interactions energy: -222.712 where: short stacking energy: -100.674 Base-Backbone interact. energy: -0.283 local terms energy: -106.354914 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -29.238 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: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -326.306236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.306236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.306236 (E_RNA) where: Base-Base interactions energy: -231.943 where: short stacking energy: -91.447 Base-Backbone interact. energy: -0.143 local terms energy: -94.219850 where: bonds (distance) C4'-P energy: -12.580 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -27.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -316.883634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.883634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.883634 (E_RNA) where: Base-Base interactions energy: -222.508 where: short stacking energy: -93.772 Base-Backbone interact. energy: -0.001 local terms energy: -94.374317 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -28.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -291.495038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.495038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.495038 (E_RNA) where: Base-Base interactions energy: -206.809 where: short stacking energy: -81.832 Base-Backbone interact. energy: -0.185 local terms energy: -84.500292 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -22.132 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: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -294.226855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.226855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.226855 (E_RNA) where: Base-Base interactions energy: -200.601 where: short stacking energy: -83.026 Base-Backbone interact. energy: -0.006 local terms energy: -93.620718 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -26.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -301.400945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.400945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.400945 (E_RNA) where: Base-Base interactions energy: -213.187 where: short stacking energy: -84.124 Base-Backbone interact. energy: -0.400 local terms energy: -87.814127 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -14.555 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -24.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -260.227106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.227106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.227106 (E_RNA) where: Base-Base interactions energy: -183.004 where: short stacking energy: -80.927 Base-Backbone interact. energy: -0.008 local terms energy: -77.215975 where: bonds (distance) C4'-P energy: -13.697 bonds (distance) P-C4' energy: -11.883 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -18.734 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: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -178.760811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.760811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.760811 (E_RNA) where: Base-Base interactions energy: -116.817 where: short stacking energy: -51.152 Base-Backbone interact. energy: 0.813 local terms energy: -62.757579 where: bonds (distance) C4'-P energy: -12.489 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -13.230 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -6.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -96.952976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.952976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.952976 (E_RNA) where: Base-Base interactions energy: -39.031 where: short stacking energy: -38.129 Base-Backbone interact. energy: -0.546 local terms energy: -57.376439 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -12.587 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -3.825 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: 171 Temperature: 0.900000 Total energy: -329.207975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.207975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.207975 (E_RNA) where: Base-Base interactions energy: -232.118 where: short stacking energy: -99.337 Base-Backbone interact. energy: -0.371 local terms energy: -96.718823 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -28.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -333.546540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.546540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.546540 (E_RNA) where: Base-Base interactions energy: -241.090 where: short stacking energy: -88.279 Base-Backbone interact. energy: -0.210 local terms energy: -92.246218 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -18.712 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -25.398 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: 3, replica: 3 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -320.480212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.480212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.480212 (E_RNA) where: Base-Base interactions energy: -229.253 where: short stacking energy: -94.303 Base-Backbone interact. energy: -0.072 local terms energy: -91.155157 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -24.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -303.805369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.805369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.805369 (E_RNA) where: Base-Base interactions energy: -212.185 where: short stacking energy: -83.849 Base-Backbone interact. energy: 0.913 local terms energy: -92.533644 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -24.693 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: 7 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -307.228611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.228611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.228611 (E_RNA) where: Base-Base interactions energy: -205.886 where: short stacking energy: -88.530 Base-Backbone interact. energy: -0.812 local terms energy: -100.530230 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -15.694 tors. eta vs tors. theta energy: -24.386 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: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -303.809895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.809895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.809895 (E_RNA) where: Base-Base interactions energy: -206.103 where: short stacking energy: -83.892 Base-Backbone interact. energy: -0.117 local terms energy: -97.589652 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -23.403 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: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -299.140515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.140515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.140515 (E_RNA) where: Base-Base interactions energy: -212.147 where: short stacking energy: -93.099 Base-Backbone interact. energy: -0.092 local terms energy: -86.901435 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: -28.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -266.838132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.838132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.838132 (E_RNA) where: Base-Base interactions energy: -189.861 where: short stacking energy: -82.123 Base-Backbone interact. energy: -1.132 local terms energy: -75.845262 where: bonds (distance) C4'-P energy: -11.579 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -18.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -216.327573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.327573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.327573 (E_RNA) where: Base-Base interactions energy: -142.113 where: short stacking energy: -60.184 Base-Backbone interact. energy: -0.171 local terms energy: -74.043781 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -13.059 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: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -98.810366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.810366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.810366 (E_RNA) where: Base-Base interactions energy: -31.757 where: short stacking energy: -27.951 Base-Backbone interact. energy: -0.116 local terms energy: -66.938147 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -15.364 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -5.804 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: 172 Temperature: 0.900000 Total energy: -335.392876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.392876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.392876 (E_RNA) where: Base-Base interactions energy: -233.184 where: short stacking energy: -99.644 Base-Backbone interact. energy: -0.045 local terms energy: -102.164306 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -26.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -318.792483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.792483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.792483 (E_RNA) where: Base-Base interactions energy: -213.490 where: short stacking energy: -87.571 Base-Backbone interact. energy: -0.316 local terms energy: -104.986116 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -23.479 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -26.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -318.033080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.033080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.033080 (E_RNA) where: Base-Base interactions energy: -221.080 where: short stacking energy: -94.040 Base-Backbone interact. energy: -0.737 local terms energy: -96.216268 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -26.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -305.220136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.220136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.220136 (E_RNA) where: Base-Base interactions energy: -211.240 where: short stacking energy: -92.350 Base-Backbone interact. energy: -0.244 local terms energy: -93.735514 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -26.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -312.487898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.487898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.487898 (E_RNA) where: Base-Base interactions energy: -222.466 where: short stacking energy: -96.397 Base-Backbone interact. energy: -0.270 local terms energy: -89.752134 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -24.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -303.092873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.092873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.092873 (E_RNA) where: Base-Base interactions energy: -211.134 where: short stacking energy: -89.079 Base-Backbone interact. energy: -0.011 local terms energy: -91.948260 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -25.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -293.473347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.473347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.473347 (E_RNA) where: Base-Base interactions energy: -201.456 where: short stacking energy: -82.496 Base-Backbone interact. energy: -0.079 local terms energy: -91.938313 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -24.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -287.666738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.666738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.666738 (E_RNA) where: Base-Base interactions energy: -203.308 where: short stacking energy: -78.945 Base-Backbone interact. energy: -0.100 local terms energy: -84.258874 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -18.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -238.066080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.066080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.066080 (E_RNA) where: Base-Base interactions energy: -151.219 where: short stacking energy: -72.022 Base-Backbone interact. energy: -0.138 local terms energy: -86.709008 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -18.882 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: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -93.659796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.659796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.659796 (E_RNA) where: Base-Base interactions energy: -40.277 where: short stacking energy: -29.099 Base-Backbone interact. energy: -0.212 local terms energy: -53.170774 where: bonds (distance) C4'-P energy: -12.135 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -14.056 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: 1.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -336.767306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.767306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.767306 (E_RNA) where: Base-Base interactions energy: -232.603 where: short stacking energy: -94.582 Base-Backbone interact. energy: -0.130 local terms energy: -104.034900 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -28.267 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: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -321.700596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.700596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.700596 (E_RNA) where: Base-Base interactions energy: -227.732 where: short stacking energy: -90.859 Base-Backbone interact. energy: -0.059 local terms energy: -93.910110 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -27.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -329.693818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.693818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.693818 (E_RNA) where: Base-Base interactions energy: -226.458 where: short stacking energy: -81.751 Base-Backbone interact. energy: -0.207 local terms energy: -103.028832 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -24.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -315.289837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.289837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.289837 (E_RNA) where: Base-Base interactions energy: -220.596 where: short stacking energy: -90.389 Base-Backbone interact. energy: -0.001 local terms energy: -94.692120 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -12.744 tors. eta vs tors. theta energy: -28.274 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: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -310.939429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.939429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.939429 (E_RNA) where: Base-Base interactions energy: -224.586 where: short stacking energy: -96.864 Base-Backbone interact. energy: -0.005 local terms energy: -86.348531 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -11.230 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -26.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -295.288029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.288029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.288029 (E_RNA) where: Base-Base interactions energy: -203.683 where: short stacking energy: -85.499 Base-Backbone interact. energy: -0.023 local terms energy: -91.582413 where: bonds (distance) C4'-P energy: -12.597 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -19.978 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -26.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -289.158178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.158178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.158178 (E_RNA) where: Base-Base interactions energy: -212.525 where: short stacking energy: -84.557 Base-Backbone interact. energy: -1.218 local terms energy: -75.415137 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -9.186 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -4.996 tors. eta vs tors. theta energy: -23.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -282.031737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.031737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.031737 (E_RNA) where: Base-Base interactions energy: -198.721 where: short stacking energy: -87.129 Base-Backbone interact. energy: -0.033 local terms energy: -83.277953 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -20.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -208.432329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.432329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.432329 (E_RNA) where: Base-Base interactions energy: -141.882 where: short stacking energy: -57.257 Base-Backbone interact. energy: -0.505 local terms energy: -66.045026 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -11.962 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -5.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -95.118483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.118483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.118483 (E_RNA) where: Base-Base interactions energy: -39.752 where: short stacking energy: -39.752 Base-Backbone interact. energy: 0.738 local terms energy: -56.104263 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -7.890 flat angles C4'-P-C4' energy: -13.466 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -1.986 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: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -331.593385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.593385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.593385 (E_RNA) where: Base-Base interactions energy: -227.349 where: short stacking energy: -96.070 Base-Backbone interact. energy: -0.573 local terms energy: -103.670989 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -13.702 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -30.522 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: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -324.873057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.873057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.873057 (E_RNA) where: Base-Base interactions energy: -227.586 where: short stacking energy: -97.172 Base-Backbone interact. energy: -0.721 local terms energy: -96.565905 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -13.408 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -26.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -320.197041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.197041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.197041 (E_RNA) where: Base-Base interactions energy: -221.861 where: short stacking energy: -97.374 Base-Backbone interact. energy: -0.267 local terms energy: -98.069924 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -14.316 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -26.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -309.391986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.391986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.391986 (E_RNA) where: Base-Base interactions energy: -211.670 where: short stacking energy: -88.821 Base-Backbone interact. energy: -0.041 local terms energy: -97.680274 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -12.058 tors. eta vs tors. theta energy: -26.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -308.134102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.134102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.134102 (E_RNA) where: Base-Base interactions energy: -214.060 where: short stacking energy: -85.359 Base-Backbone interact. energy: -0.150 local terms energy: -93.923908 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -18.888 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -21.149 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: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -302.859028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.859028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.859028 (E_RNA) where: Base-Base interactions energy: -211.264 where: short stacking energy: -87.556 Base-Backbone interact. energy: -0.003 local terms energy: -91.591754 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -27.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -296.164104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.164104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.164104 (E_RNA) where: Base-Base interactions energy: -208.646 where: short stacking energy: -90.656 Base-Backbone interact. energy: -0.348 local terms energy: -87.170834 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -9.093 tors. eta vs tors. theta energy: -24.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -297.468378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.468378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.468378 (E_RNA) where: Base-Base interactions energy: -209.592 where: short stacking energy: -89.791 Base-Backbone interact. energy: -0.037 local terms energy: -87.838596 where: bonds (distance) C4'-P energy: -12.518 bonds (distance) P-C4' energy: -20.972 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -24.440 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: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -220.154863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.154863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.154863 (E_RNA) where: Base-Base interactions energy: -139.115 where: short stacking energy: -54.194 Base-Backbone interact. energy: -0.960 local terms energy: -80.080096 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -15.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -89.615252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.615252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.615252 (E_RNA) where: Base-Base interactions energy: -31.232 where: short stacking energy: -31.188 Base-Backbone interact. energy: -0.133 local terms energy: -58.250857 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -13.879 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: 0.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -337.528752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.528752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.528752 (E_RNA) where: Base-Base interactions energy: -235.871 where: short stacking energy: -96.654 Base-Backbone interact. energy: -0.001 local terms energy: -101.656448 where: bonds (distance) C4'-P energy: -14.417 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -26.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -322.642685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.642685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.642685 (E_RNA) where: Base-Base interactions energy: -227.817 where: short stacking energy: -99.096 Base-Backbone interact. energy: -0.901 local terms energy: -93.923995 where: bonds (distance) C4'-P energy: -12.922 bonds (distance) P-C4' energy: -17.193 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -28.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -326.310814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.310814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.310814 (E_RNA) where: Base-Base interactions energy: -232.686 where: short stacking energy: -99.419 Base-Backbone interact. energy: -0.046 local terms energy: -93.578338 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -19.338 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -27.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -313.715423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.715423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.715423 (E_RNA) where: Base-Base interactions energy: -212.301 where: short stacking energy: -95.929 Base-Backbone interact. energy: -0.001 local terms energy: -101.413369 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -28.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -307.046265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.046265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.046265 (E_RNA) where: Base-Base interactions energy: -213.861 where: short stacking energy: -85.778 Base-Backbone interact. energy: 1.126 local terms energy: -94.311496 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -15.152 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -23.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -296.961887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.961887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.961887 (E_RNA) where: Base-Base interactions energy: -206.260 where: short stacking energy: -84.229 Base-Backbone interact. energy: -0.006 local terms energy: -90.695182 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: -27.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -299.817426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.817426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.817426 (E_RNA) where: Base-Base interactions energy: -209.635 where: short stacking energy: -91.352 Base-Backbone interact. energy: -0.147 local terms energy: -90.035605 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -25.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -291.426867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.426867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.426867 (E_RNA) where: Base-Base interactions energy: -201.976 where: short stacking energy: -81.075 Base-Backbone interact. energy: -0.108 local terms energy: -89.342759 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -25.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -223.587050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.587050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.587050 (E_RNA) where: Base-Base interactions energy: -148.290 where: short stacking energy: -68.550 Base-Backbone interact. energy: -0.054 local terms energy: -75.243037 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -14.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -99.021088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.021088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.021088 (E_RNA) where: Base-Base interactions energy: -40.894 where: short stacking energy: -26.020 Base-Backbone interact. energy: -0.233 local terms energy: -57.894754 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -13.685 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: 1.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -324.607608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.607608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.607608 (E_RNA) where: Base-Base interactions energy: -226.228 where: short stacking energy: -99.285 Base-Backbone interact. energy: -0.210 local terms energy: -98.169765 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -28.835 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: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -326.166202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.166202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.166202 (E_RNA) where: Base-Base interactions energy: -227.037 where: short stacking energy: -94.629 Base-Backbone interact. energy: 0.086 local terms energy: -99.214709 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -28.978 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: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -321.602621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.602621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.602621 (E_RNA) where: Base-Base interactions energy: -220.207 where: short stacking energy: -94.505 Base-Backbone interact. energy: -0.018 local terms energy: -101.377145 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -27.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -316.287594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.287594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.287594 (E_RNA) where: Base-Base interactions energy: -219.500 where: short stacking energy: -93.203 Base-Backbone interact. energy: -0.012 local terms energy: -96.775836 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -28.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -300.757202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.757202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.757202 (E_RNA) where: Base-Base interactions energy: -209.161 where: short stacking energy: -86.528 Base-Backbone interact. energy: -0.113 local terms energy: -91.483715 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -19.135 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -24.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -313.897684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.897684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.897684 (E_RNA) where: Base-Base interactions energy: -225.848 where: short stacking energy: -101.440 Base-Backbone interact. energy: -0.071 local terms energy: -87.978635 where: bonds (distance) C4'-P energy: -14.440 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -23.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -283.829927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.829927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.829927 (E_RNA) where: Base-Base interactions energy: -202.396 where: short stacking energy: -82.741 Base-Backbone interact. energy: -0.304 local terms energy: -81.129855 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -16.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -287.050736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.050736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.050736 (E_RNA) where: Base-Base interactions energy: -204.989 where: short stacking energy: -82.183 Base-Backbone interact. energy: -0.031 local terms energy: -82.030844 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -13.509 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -23.124 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: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -159.864541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.864541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.864541 (E_RNA) where: Base-Base interactions energy: -89.268 where: short stacking energy: -37.893 Base-Backbone interact. energy: -0.338 local terms energy: -70.258374 where: bonds (distance) C4'-P energy: -15.230 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -6.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -90.787699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.787699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.787699 (E_RNA) where: Base-Base interactions energy: -32.373 where: short stacking energy: -31.570 Base-Backbone interact. energy: -0.087 local terms energy: -58.328497 where: bonds (distance) C4'-P energy: -11.623 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -15.161 flat angles P-C4'-P energy: -9.338 tors. eta vs tors. theta energy: -0.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -333.985770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.985770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.985770 (E_RNA) where: Base-Base interactions energy: -234.102 where: short stacking energy: -97.822 Base-Backbone interact. energy: 0.147 local terms energy: -100.031098 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -16.397 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -27.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -328.804406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.804406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.804406 (E_RNA) where: Base-Base interactions energy: -230.148 where: short stacking energy: -100.888 Base-Backbone interact. energy: 1.510 local terms energy: -100.166211 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -13.100 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: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -323.325246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.325246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.325246 (E_RNA) where: Base-Base interactions energy: -224.616 where: short stacking energy: -92.588 Base-Backbone interact. energy: -0.694 local terms energy: -98.015956 where: bonds (distance) C4'-P energy: -15.821 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -26.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -321.590739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.590739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.590739 (E_RNA) where: Base-Base interactions energy: -223.464 where: short stacking energy: -94.383 Base-Backbone interact. energy: -0.114 local terms energy: -98.012275 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -26.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -305.544880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.544880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.544880 (E_RNA) where: Base-Base interactions energy: -210.062 where: short stacking energy: -93.185 Base-Backbone interact. energy: -0.019 local terms energy: -95.463468 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -26.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -305.725608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.725608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.725608 (E_RNA) where: Base-Base interactions energy: -226.191 where: short stacking energy: -79.969 Base-Backbone interact. energy: -0.160 local terms energy: -79.374463 where: bonds (distance) C4'-P energy: -10.051 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -21.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -288.379063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.379063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.379063 (E_RNA) where: Base-Base interactions energy: -197.672 where: short stacking energy: -84.144 Base-Backbone interact. energy: -0.049 local terms energy: -90.657816 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -27.365 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: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -291.390557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.390557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.390557 (E_RNA) where: Base-Base interactions energy: -197.268 where: short stacking energy: -78.738 Base-Backbone interact. energy: -0.085 local terms energy: -94.037310 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -22.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -163.314161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.314161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.314161 (E_RNA) where: Base-Base interactions energy: -93.120 where: short stacking energy: -39.603 Base-Backbone interact. energy: -0.487 local terms energy: -69.706985 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -18.535 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -7.456 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: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -97.606933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.606933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.606933 (E_RNA) where: Base-Base interactions energy: -39.583 where: short stacking energy: -36.359 Base-Backbone interact. energy: -0.241 local terms energy: -57.783171 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -7.856 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -8.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -331.517050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.517050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.517050 (E_RNA) where: Base-Base interactions energy: -229.201 where: short stacking energy: -103.373 Base-Backbone interact. energy: -0.040 local terms energy: -102.275641 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -12.364 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -31.545 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: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -331.568047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.568047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.568047 (E_RNA) where: Base-Base interactions energy: -230.539 where: short stacking energy: -101.300 Base-Backbone interact. energy: -0.607 local terms energy: -100.422394 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -26.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -309.953630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.953630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.953630 (E_RNA) where: Base-Base interactions energy: -218.331 where: short stacking energy: -98.239 Base-Backbone interact. energy: -0.384 local terms energy: -91.239408 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -29.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -318.360452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.360452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.360452 (E_RNA) where: Base-Base interactions energy: -222.657 where: short stacking energy: -86.367 Base-Backbone interact. energy: -0.168 local terms energy: -95.534809 where: bonds (distance) C4'-P energy: -16.798 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -24.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -319.594369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.594369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.594369 (E_RNA) where: Base-Base interactions energy: -216.359 where: short stacking energy: -87.320 Base-Backbone interact. energy: -0.012 local terms energy: -103.222678 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -27.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -292.638461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.638461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.638461 (E_RNA) where: Base-Base interactions energy: -207.508 where: short stacking energy: -77.822 Base-Backbone interact. energy: 1.051 local terms energy: -86.181572 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -20.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -299.272058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.272058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.272058 (E_RNA) where: Base-Base interactions energy: -207.675 where: short stacking energy: -86.982 Base-Backbone interact. energy: -0.158 local terms energy: -91.438864 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -22.282 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: 178 Temperature: 1.250000 Total energy: -266.839038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.839038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.839038 (E_RNA) where: Base-Base interactions energy: -185.705 where: short stacking energy: -72.121 Base-Backbone interact. energy: 0.806 local terms energy: -81.940833 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -18.279 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: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -199.386472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.386472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.386472 (E_RNA) where: Base-Base interactions energy: -128.141 where: short stacking energy: -65.765 Base-Backbone interact. energy: -0.020 local terms energy: -71.225746 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: -10.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -96.700093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.700093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.700093 (E_RNA) where: Base-Base interactions energy: -31.303 where: short stacking energy: -31.303 Base-Backbone interact. energy: -0.115 local terms energy: -65.281979 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -1.026 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: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -332.348153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.348153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.348153 (E_RNA) where: Base-Base interactions energy: -228.452 where: short stacking energy: -97.049 Base-Backbone interact. energy: -0.021 local terms energy: -103.874502 where: bonds (distance) C4'-P energy: -17.408 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -28.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -322.540390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.540390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.540390 (E_RNA) where: Base-Base interactions energy: -226.290 where: short stacking energy: -96.231 Base-Backbone interact. energy: -0.006 local terms energy: -96.244806 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -22.985 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: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -322.197723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.197723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.197723 (E_RNA) where: Base-Base interactions energy: -227.866 where: short stacking energy: -97.320 Base-Backbone interact. energy: -0.128 local terms energy: -94.203522 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -26.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -309.385634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.385634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.385634 (E_RNA) where: Base-Base interactions energy: -215.199 where: short stacking energy: -88.636 Base-Backbone interact. energy: -0.074 local terms energy: -94.112620 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -15.367 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -27.096 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: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -309.437722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.437722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.437722 (E_RNA) where: Base-Base interactions energy: -210.978 where: short stacking energy: -90.720 Base-Backbone interact. energy: -0.072 local terms energy: -98.387224 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -20.893 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -26.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -303.265975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.265975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.265975 (E_RNA) where: Base-Base interactions energy: -217.381 where: short stacking energy: -90.402 Base-Backbone interact. energy: -0.006 local terms energy: -85.879122 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -14.217 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -13.064 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: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -280.079330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.079330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.079330 (E_RNA) where: Base-Base interactions energy: -198.111 where: short stacking energy: -80.617 Base-Backbone interact. energy: -0.425 local terms energy: -81.544067 where: bonds (distance) C4'-P energy: -11.123 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -21.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -277.782616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.782616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.782616 (E_RNA) where: Base-Base interactions energy: -193.120 where: short stacking energy: -83.187 Base-Backbone interact. energy: 3.203 local terms energy: -87.865416 where: bonds (distance) C4'-P energy: -11.961 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -24.202 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: 9, replica: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -262.282948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.282948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.282948 (E_RNA) where: Base-Base interactions energy: -182.907 where: short stacking energy: -75.292 Base-Backbone interact. energy: -0.076 local terms energy: -79.300100 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -15.581 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: -18.400 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: 10, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -102.189880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.189880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.189880 (E_RNA) where: Base-Base interactions energy: -48.699 where: short stacking energy: -35.987 Base-Backbone interact. energy: -0.323 local terms energy: -53.168132 where: bonds (distance) C4'-P energy: -8.949 bonds (distance) P-C4' energy: -12.204 flat angles C4'-P-C4' energy: -12.881 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -8.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -328.066814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.066814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.066814 (E_RNA) where: Base-Base interactions energy: -228.113 where: short stacking energy: -96.077 Base-Backbone interact. energy: -0.018 local terms energy: -99.935959 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -15.520 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -30.250 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: 2 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -319.999456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.999456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.999456 (E_RNA) where: Base-Base interactions energy: -229.910 where: short stacking energy: -89.818 Base-Backbone interact. energy: -0.106 local terms energy: -89.983154 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -15.111 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -22.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -316.980572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.980572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.980572 (E_RNA) where: Base-Base interactions energy: -217.319 where: short stacking energy: -97.063 Base-Backbone interact. energy: -0.152 local terms energy: -99.509591 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -25.874 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: 4 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -316.755820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.755820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.755820 (E_RNA) where: Base-Base interactions energy: -218.081 where: short stacking energy: -86.812 Base-Backbone interact. energy: -0.816 local terms energy: -97.858907 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -18.194 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -25.424 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: 180 Temperature: 1.100000 Total energy: -311.038208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.038208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.038208 (E_RNA) where: Base-Base interactions energy: -214.481 where: short stacking energy: -96.001 Base-Backbone interact. energy: -0.018 local terms energy: -96.538577 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -18.596 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -27.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -313.605208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.605208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.605208 (E_RNA) where: Base-Base interactions energy: -211.112 where: short stacking energy: -85.819 Base-Backbone interact. energy: -0.284 local terms energy: -102.210060 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -29.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -272.521963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.521963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.521963 (E_RNA) where: Base-Base interactions energy: -185.855 where: short stacking energy: -76.385 Base-Backbone interact. energy: -0.239 local terms energy: -86.427439 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -20.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -286.732953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.732953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.732953 (E_RNA) where: Base-Base interactions energy: -194.902 where: short stacking energy: -79.742 Base-Backbone interact. energy: -0.592 local terms energy: -91.238382 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -21.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -242.706614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.706614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.706614 (E_RNA) where: Base-Base interactions energy: -166.176 where: short stacking energy: -66.414 Base-Backbone interact. energy: 0.711 local terms energy: -77.241901 where: bonds (distance) C4'-P energy: -9.396 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -15.458 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: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -96.702855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.702855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.702855 (E_RNA) where: Base-Base interactions energy: -48.722 where: short stacking energy: -48.433 Base-Backbone interact. energy: -0.198 local terms energy: -47.783412 where: bonds (distance) C4'-P energy: -6.100 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -14.075 flat angles P-C4'-P energy: -6.477 tors. eta vs tors. theta energy: -3.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -340.149145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.149145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.149145 (E_RNA) where: Base-Base interactions energy: -240.359 where: short stacking energy: -87.259 Base-Backbone interact. energy: -0.499 local terms energy: -99.291695 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -29.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -328.017643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.017643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.017643 (E_RNA) where: Base-Base interactions energy: -232.095 where: short stacking energy: -92.933 Base-Backbone interact. energy: -0.678 local terms energy: -95.244525 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -17.835 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -28.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -313.552880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.552880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.552880 (E_RNA) where: Base-Base interactions energy: -214.073 where: short stacking energy: -86.448 Base-Backbone interact. energy: -0.585 local terms energy: -98.894492 where: bonds (distance) C4'-P energy: -17.404 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -22.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -312.569034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.569034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.569034 (E_RNA) where: Base-Base interactions energy: -216.204 where: short stacking energy: -82.291 Base-Backbone interact. energy: -0.137 local terms energy: -96.227765 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -23.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -313.576634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.576634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.576634 (E_RNA) where: Base-Base interactions energy: -219.931 where: short stacking energy: -96.185 Base-Backbone interact. energy: -0.086 local terms energy: -93.559757 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -28.273 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: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -283.193015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.193015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.193015 (E_RNA) where: Base-Base interactions energy: -193.208 where: short stacking energy: -86.313 Base-Backbone interact. energy: -0.002 local terms energy: -89.982813 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -11.518 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -24.338 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: 181 Temperature: 1.200000 Total energy: -287.995042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.995042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.995042 (E_RNA) where: Base-Base interactions energy: -207.205 where: short stacking energy: -87.691 Base-Backbone interact. energy: 2.032 local terms energy: -82.821526 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -16.921 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -21.167 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: 8, replica: 9 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -289.974286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.974286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.974286 (E_RNA) where: Base-Base interactions energy: -203.557 where: short stacking energy: -84.222 Base-Backbone interact. energy: -0.089 local terms energy: -86.328833 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -23.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -226.190193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.190193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.190193 (E_RNA) where: Base-Base interactions energy: -153.488 where: short stacking energy: -63.858 Base-Backbone interact. energy: -0.175 local terms energy: -72.527135 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -5.770 tors. eta vs tors. theta energy: -16.147 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: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -99.929905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.929905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.929905 (E_RNA) where: Base-Base interactions energy: -32.803 where: short stacking energy: -26.507 Base-Backbone interact. energy: -0.455 local terms energy: -66.672466 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -2.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -332.046457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.046457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.046457 (E_RNA) where: Base-Base interactions energy: -224.660 where: short stacking energy: -102.498 Base-Backbone interact. energy: -0.003 local terms energy: -107.382703 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -29.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -332.668303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.668303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.668303 (E_RNA) where: Base-Base interactions energy: -240.838 where: short stacking energy: -90.565 Base-Backbone interact. energy: -0.223 local terms energy: -91.607884 where: bonds (distance) C4'-P energy: -11.234 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -27.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -312.738367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.738367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.738367 (E_RNA) where: Base-Base interactions energy: -217.169 where: short stacking energy: -88.293 Base-Backbone interact. energy: -0.199 local terms energy: -95.370056 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -20.628 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: 8 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -301.879062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.879062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.879062 (E_RNA) where: Base-Base interactions energy: -209.269 where: short stacking energy: -83.106 Base-Backbone interact. energy: -0.081 local terms energy: -92.529650 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -18.918 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -23.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -306.201572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.201572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.201572 (E_RNA) where: Base-Base interactions energy: -212.741 where: short stacking energy: -88.842 Base-Backbone interact. energy: -0.000 local terms energy: -93.460160 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -27.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -316.467895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.467895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.467895 (E_RNA) where: Base-Base interactions energy: -224.768 where: short stacking energy: -91.211 Base-Backbone interact. energy: -0.560 local terms energy: -91.139860 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -24.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -304.836652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.836652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.836652 (E_RNA) where: Base-Base interactions energy: -227.707 where: short stacking energy: -85.639 Base-Backbone interact. energy: -0.237 local terms energy: -76.892638 where: bonds (distance) C4'-P energy: -11.349 bonds (distance) P-C4' energy: -13.488 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -22.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -238.286131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.286131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.286131 (E_RNA) where: Base-Base interactions energy: -164.489 where: short stacking energy: -73.761 Base-Backbone interact. energy: -0.503 local terms energy: -73.294766 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -13.724 flat angles C4'-P-C4' energy: -10.728 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -19.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -237.298969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.298969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.298969 (E_RNA) where: Base-Base interactions energy: -163.511 where: short stacking energy: -68.376 Base-Backbone interact. energy: -0.702 local terms energy: -73.085142 where: bonds (distance) C4'-P energy: -12.468 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -13.996 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -14.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -90.896719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.896719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.896719 (E_RNA) where: Base-Base interactions energy: -32.400 where: short stacking energy: -32.215 Base-Backbone interact. energy: 0.390 local terms energy: -58.886292 where: bonds (distance) C4'-P energy: -13.347 bonds (distance) P-C4' energy: -14.487 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: 0.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -335.644558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.644558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.644558 (E_RNA) where: Base-Base interactions energy: -236.900 where: short stacking energy: -98.732 Base-Backbone interact. energy: 0.371 local terms energy: -99.115856 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -27.070 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: 2, replica: 4 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -316.661291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.661291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.661291 (E_RNA) where: Base-Base interactions energy: -217.582 where: short stacking energy: -87.501 Base-Backbone interact. energy: -0.104 local terms energy: -98.975052 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -18.326 tors. eta vs tors. theta energy: -22.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -333.930484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.930484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.930484 (E_RNA) where: Base-Base interactions energy: -227.478 where: short stacking energy: -83.847 Base-Backbone interact. energy: -0.095 local terms energy: -106.356698 where: bonds (distance) C4'-P energy: -21.455 bonds (distance) P-C4' energy: -19.762 flat angles C4'-P-C4' energy: -22.157 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -28.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -309.727998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.727998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.727998 (E_RNA) where: Base-Base interactions energy: -215.828 where: short stacking energy: -94.785 Base-Backbone interact. energy: -0.006 local terms energy: -93.893414 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -13.155 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -27.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -314.693097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.693097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.693097 (E_RNA) where: Base-Base interactions energy: -214.479 where: short stacking energy: -93.263 Base-Backbone interact. energy: -0.000 local terms energy: -100.214003 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -26.226 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: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -303.848843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.848843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.848843 (E_RNA) where: Base-Base interactions energy: -206.503 where: short stacking energy: -88.854 Base-Backbone interact. energy: -0.056 local terms energy: -97.289646 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -25.095 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: 7, replica: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -287.059517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.059517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.059517 (E_RNA) where: Base-Base interactions energy: -200.859 where: short stacking energy: -90.825 Base-Backbone interact. energy: -0.295 local terms energy: -85.905891 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -5.497 tors. eta vs tors. theta energy: -23.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -243.760026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.760026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.760026 (E_RNA) where: Base-Base interactions energy: -170.969 where: short stacking energy: -70.877 Base-Backbone interact. energy: -0.067 local terms energy: -72.723862 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -15.324 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -6.050 tors. eta vs tors. theta energy: -18.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -279.067695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.067695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.067695 (E_RNA) where: Base-Base interactions energy: -189.676 where: short stacking energy: -76.428 Base-Backbone interact. energy: -0.610 local terms energy: -88.780979 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -13.490 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -20.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -95.816904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.816904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.816904 (E_RNA) where: Base-Base interactions energy: -43.923 where: short stacking energy: -33.465 Base-Backbone interact. energy: -0.490 local terms energy: -51.404175 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -13.280 flat angles C4'-P-C4' energy: -13.665 flat angles P-C4'-P energy: -6.352 tors. eta vs tors. theta energy: -2.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -342.688550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.688550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.688550 (E_RNA) where: Base-Base interactions energy: -242.988 where: short stacking energy: -88.679 Base-Backbone interact. energy: -0.283 local terms energy: -99.417381 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -27.409 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: 2, replica: 4 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -322.498931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.498931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.498931 (E_RNA) where: Base-Base interactions energy: -227.946 where: short stacking energy: -90.575 Base-Backbone interact. energy: -0.623 local terms energy: -93.930765 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -17.751 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -23.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -315.708590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.708590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.708590 (E_RNA) where: Base-Base interactions energy: -217.551 where: short stacking energy: -89.020 Base-Backbone interact. energy: -0.142 local terms energy: -98.015437 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -27.891 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: 8 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -314.432161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.432161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.432161 (E_RNA) where: Base-Base interactions energy: -215.860 where: short stacking energy: -89.815 Base-Backbone interact. energy: 0.376 local terms energy: -98.948706 where: bonds (distance) C4'-P energy: -18.010 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -27.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -302.385208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.385208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.385208 (E_RNA) where: Base-Base interactions energy: -212.057 where: short stacking energy: -90.226 Base-Backbone interact. energy: -0.056 local terms energy: -90.272077 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -12.483 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -23.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -296.681465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.681465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.681465 (E_RNA) where: Base-Base interactions energy: -210.515 where: short stacking energy: -84.681 Base-Backbone interact. energy: -0.310 local terms energy: -85.856521 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -13.123 flat angles C4'-P-C4' energy: -17.429 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -23.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -288.778316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.778316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.778316 (E_RNA) where: Base-Base interactions energy: -207.481 where: short stacking energy: -84.505 Base-Backbone interact. energy: -0.011 local terms energy: -81.286331 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -11.791 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -25.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -238.197774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.197774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.197774 (E_RNA) where: Base-Base interactions energy: -162.067 where: short stacking energy: -78.127 Base-Backbone interact. energy: -0.005 local terms energy: -76.126600 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -15.264 flat angles P-C4'-P energy: -7.157 tors. eta vs tors. theta energy: -16.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -234.807251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.807251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.807251 (E_RNA) where: Base-Base interactions energy: -170.767 where: short stacking energy: -67.325 Base-Backbone interact. energy: -0.166 local terms energy: -63.874426 where: bonds (distance) C4'-P energy: -11.319 bonds (distance) P-C4' energy: -8.359 flat angles C4'-P-C4' energy: -18.735 flat angles P-C4'-P energy: -8.292 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: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -94.370137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.370137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.370137 (E_RNA) where: Base-Base interactions energy: -29.285 where: short stacking energy: -28.389 Base-Backbone interact. energy: 1.541 local terms energy: -66.625979 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -3.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -347.340212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.340212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.340212 (E_RNA) where: Base-Base interactions energy: -244.311 where: short stacking energy: -95.307 Base-Backbone interact. energy: 0.131 local terms energy: -103.159828 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -27.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -318.630758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.630758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.630758 (E_RNA) where: Base-Base interactions energy: -222.826 where: short stacking energy: -90.028 Base-Backbone interact. energy: -0.584 local terms energy: -95.220130 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -12.760 tors. eta vs tors. theta energy: -20.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -308.744008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.744008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.744008 (E_RNA) where: Base-Base interactions energy: -210.852 where: short stacking energy: -91.438 Base-Backbone interact. energy: -0.088 local terms energy: -97.803334 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -25.519 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: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -311.297810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.297810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.297810 (E_RNA) where: Base-Base interactions energy: -219.884 where: short stacking energy: -85.536 Base-Backbone interact. energy: -0.003 local terms energy: -91.410657 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -17.881 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -28.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -307.503781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.503781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.503781 (E_RNA) where: Base-Base interactions energy: -211.449 where: short stacking energy: -91.911 Base-Backbone interact. energy: -0.001 local terms energy: -96.054365 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -12.590 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -25.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -309.108228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.108228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.108228 (E_RNA) where: Base-Base interactions energy: -215.949 where: short stacking energy: -93.850 Base-Backbone interact. energy: 0.425 local terms energy: -93.584323 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -14.870 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -27.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -290.217598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.217598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.217598 (E_RNA) where: Base-Base interactions energy: -199.381 where: short stacking energy: -77.100 Base-Backbone interact. energy: -0.157 local terms energy: -90.680100 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -23.708 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: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -221.905530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.905530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.905530 (E_RNA) where: Base-Base interactions energy: -148.934 where: short stacking energy: -68.197 Base-Backbone interact. energy: -0.114 local terms energy: -72.857272 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -13.195 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -14.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -225.913965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.913965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.913965 (E_RNA) where: Base-Base interactions energy: -164.459 where: short stacking energy: -61.427 Base-Backbone interact. energy: -0.383 local terms energy: -61.071592 where: bonds (distance) C4'-P energy: -8.840 bonds (distance) P-C4' energy: -10.594 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -8.519 tors. eta vs tors. theta energy: -16.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -98.519760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.519760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.519760 (E_RNA) where: Base-Base interactions energy: -35.302 where: short stacking energy: -35.302 Base-Backbone interact. energy: -0.115 local terms energy: -63.102164 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -8.071 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: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -348.585069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.585069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.585069 (E_RNA) where: Base-Base interactions energy: -245.819 where: short stacking energy: -102.810 Base-Backbone interact. energy: -0.093 local terms energy: -102.673554 where: bonds (distance) C4'-P energy: -19.740 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -14.740 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: 2, replica: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -316.079841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.079841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.079841 (E_RNA) where: Base-Base interactions energy: -219.150 where: short stacking energy: -88.416 Base-Backbone interact. energy: -0.099 local terms energy: -96.830504 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -23.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -317.122810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.122810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.122810 (E_RNA) where: Base-Base interactions energy: -216.554 where: short stacking energy: -89.440 Base-Backbone interact. energy: -0.290 local terms energy: -100.279074 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -25.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -314.109359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.109359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.109359 (E_RNA) where: Base-Base interactions energy: -215.316 where: short stacking energy: -93.506 Base-Backbone interact. energy: -0.291 local terms energy: -98.502438 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -9.426 tors. eta vs tors. theta energy: -30.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -312.726752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.726752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.726752 (E_RNA) where: Base-Base interactions energy: -215.035 where: short stacking energy: -86.336 Base-Backbone interact. energy: -0.010 local terms energy: -97.681235 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -20.744 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -27.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -302.465998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.465998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.465998 (E_RNA) where: Base-Base interactions energy: -208.467 where: short stacking energy: -86.108 Base-Backbone interact. energy: -1.510 local terms energy: -92.489811 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -24.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -296.347986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.347986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.347986 (E_RNA) where: Base-Base interactions energy: -203.161 where: short stacking energy: -76.569 Base-Backbone interact. energy: -0.630 local terms energy: -92.556362 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -20.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -239.946656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.946656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.946656 (E_RNA) where: Base-Base interactions energy: -163.462 where: short stacking energy: -72.874 Base-Backbone interact. energy: -0.087 local terms energy: -76.397454 where: bonds (distance) C4'-P energy: -10.576 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -15.189 tors. eta vs tors. theta energy: -18.446 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: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -270.273443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.273443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.273443 (E_RNA) where: Base-Base interactions energy: -178.780 where: short stacking energy: -70.885 Base-Backbone interact. energy: -0.734 local terms energy: -90.759994 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -21.316 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: 10, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -92.965103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.965103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.965103 (E_RNA) where: Base-Base interactions energy: -32.095 where: short stacking energy: -32.095 Base-Backbone interact. energy: -0.136 local terms energy: -60.733575 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -2.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -328.715269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.715269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.715269 (E_RNA) where: Base-Base interactions energy: -227.045 where: short stacking energy: -97.890 Base-Backbone interact. energy: -0.000 local terms energy: -101.669892 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -27.663 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: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -322.789944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.789944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.789944 (E_RNA) where: Base-Base interactions energy: -224.080 where: short stacking energy: -95.549 Base-Backbone interact. energy: -0.158 local terms energy: -98.551728 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -18.560 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -25.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -310.609445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.609445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.609445 (E_RNA) where: Base-Base interactions energy: -209.395 where: short stacking energy: -88.267 Base-Backbone interact. energy: -0.009 local terms energy: -101.205354 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -22.025 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -25.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -298.300409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.300409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.300409 (E_RNA) where: Base-Base interactions energy: -208.825 where: short stacking energy: -89.120 Base-Backbone interact. energy: -0.086 local terms energy: -89.389917 where: bonds (distance) C4'-P energy: -10.651 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -25.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -317.383031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.383031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.383031 (E_RNA) where: Base-Base interactions energy: -223.810 where: short stacking energy: -95.471 Base-Backbone interact. energy: 3.625 local terms energy: -97.198344 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -27.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -306.361335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.361335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.361335 (E_RNA) where: Base-Base interactions energy: -215.288 where: short stacking energy: -85.091 Base-Backbone interact. energy: -0.024 local terms energy: -91.049820 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -12.772 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -25.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -296.198997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.198997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.198997 (E_RNA) where: Base-Base interactions energy: -209.123 where: short stacking energy: -80.936 Base-Backbone interact. energy: -0.061 local terms energy: -87.015811 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -25.556 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: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -279.453741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.453741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.453741 (E_RNA) where: Base-Base interactions energy: -200.336 where: short stacking energy: -81.488 Base-Backbone interact. energy: -0.040 local terms energy: -79.077733 where: bonds (distance) C4'-P energy: -12.278 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -20.044 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -21.665 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: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -225.935697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.935697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.935697 (E_RNA) where: Base-Base interactions energy: -154.060 where: short stacking energy: -80.669 Base-Backbone interact. energy: -0.024 local terms energy: -71.851577 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -1.745 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: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -90.638996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.638996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.638996 (E_RNA) where: Base-Base interactions energy: -31.793 where: short stacking energy: -28.143 Base-Backbone interact. energy: -0.116 local terms energy: -58.730186 where: bonds (distance) C4'-P energy: -16.732 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: 0.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -325.246804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.246804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.246804 (E_RNA) where: Base-Base interactions energy: -220.181 where: short stacking energy: -95.119 Base-Backbone interact. energy: -0.119 local terms energy: -104.947321 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -31.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -318.957731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.957731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.957731 (E_RNA) where: Base-Base interactions energy: -218.338 where: short stacking energy: -95.547 Base-Backbone interact. energy: -0.175 local terms energy: -100.444773 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -17.184 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -26.576 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: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -307.359442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.359442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.359442 (E_RNA) where: Base-Base interactions energy: -214.016 where: short stacking energy: -88.671 Base-Backbone interact. energy: -0.214 local terms energy: -93.129575 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -21.052 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -19.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -309.229247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.229247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.229247 (E_RNA) where: Base-Base interactions energy: -219.820 where: short stacking energy: -91.209 Base-Backbone interact. energy: -0.159 local terms energy: -89.250104 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -23.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -300.202445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.202445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.202445 (E_RNA) where: Base-Base interactions energy: -210.212 where: short stacking energy: -85.176 Base-Backbone interact. energy: -0.130 local terms energy: -89.860468 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -21.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -322.240027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.240027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.240027 (E_RNA) where: Base-Base interactions energy: -221.937 where: short stacking energy: -97.811 Base-Backbone interact. energy: -0.130 local terms energy: -100.173283 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: -27.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -293.478508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.478508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.478508 (E_RNA) where: Base-Base interactions energy: -204.005 where: short stacking energy: -94.647 Base-Backbone interact. energy: -0.183 local terms energy: -89.290975 where: bonds (distance) C4'-P energy: -11.924 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -26.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -285.098356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.098356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.098356 (E_RNA) where: Base-Base interactions energy: -199.810 where: short stacking energy: -73.455 Base-Backbone interact. energy: -0.173 local terms energy: -85.115117 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -17.764 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -22.052 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: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -217.544742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.544742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.544742 (E_RNA) where: Base-Base interactions energy: -144.119 where: short stacking energy: -67.517 Base-Backbone interact. energy: -0.050 local terms energy: -73.375856 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -12.893 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -14.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -91.955210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.955210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.955210 (E_RNA) where: Base-Base interactions energy: -40.681 where: short stacking energy: -27.403 Base-Backbone interact. energy: -0.306 local terms energy: -50.968615 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -12.251 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -5.709 tors. eta vs tors. theta energy: 0.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -330.535044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.535044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.535044 (E_RNA) where: Base-Base interactions energy: -228.245 where: short stacking energy: -94.116 Base-Backbone interact. energy: -0.041 local terms energy: -102.249139 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -28.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -330.027081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.027081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.027081 (E_RNA) where: Base-Base interactions energy: -226.839 where: short stacking energy: -103.497 Base-Backbone interact. energy: -0.006 local terms energy: -103.182170 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -20.976 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -27.626 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: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -315.207001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.207001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.207001 (E_RNA) where: Base-Base interactions energy: -210.368 where: short stacking energy: -91.693 Base-Backbone interact. energy: -0.412 local terms energy: -104.427576 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -29.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -321.593258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.593258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.593258 (E_RNA) where: Base-Base interactions energy: -225.407 where: short stacking energy: -81.434 Base-Backbone interact. energy: -0.043 local terms energy: -96.143316 where: bonds (distance) C4'-P energy: -13.508 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -27.097 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: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -313.613886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.613886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.613886 (E_RNA) where: Base-Base interactions energy: -214.423 where: short stacking energy: -82.702 Base-Backbone interact. energy: -0.333 local terms energy: -98.858320 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -25.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -303.434167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.434167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.434167 (E_RNA) where: Base-Base interactions energy: -220.610 where: short stacking energy: -91.597 Base-Backbone interact. energy: -0.210 local terms energy: -82.614011 where: bonds (distance) C4'-P energy: -7.405 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -26.256 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: 7, replica: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -296.664147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.664147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.664147 (E_RNA) where: Base-Base interactions energy: -200.170 where: short stacking energy: -87.550 Base-Backbone interact. energy: -0.074 local terms energy: -96.420743 where: bonds (distance) C4'-P energy: -16.673 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -26.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -261.690249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.690249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.690249 (E_RNA) where: Base-Base interactions energy: -184.501 where: short stacking energy: -71.021 Base-Backbone interact. energy: 0.803 local terms energy: -77.992251 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -16.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -251.253809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.253809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.253809 (E_RNA) where: Base-Base interactions energy: -169.174 where: short stacking energy: -65.576 Base-Backbone interact. energy: -0.184 local terms energy: -81.895642 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -15.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -104.944480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.944480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.944480 (E_RNA) where: Base-Base interactions energy: -43.092 where: short stacking energy: -35.496 Base-Backbone interact. energy: -0.753 local terms energy: -61.099498 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -13.106 flat angles P-C4'-P energy: -9.916 tors. eta vs tors. theta energy: -1.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -331.687813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.687813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.687813 (E_RNA) where: Base-Base interactions energy: -232.214 where: short stacking energy: -91.444 Base-Backbone interact. energy: 1.378 local terms energy: -100.851683 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -25.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -320.083803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.083803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.083803 (E_RNA) where: Base-Base interactions energy: -217.717 where: short stacking energy: -91.092 Base-Backbone interact. energy: -0.143 local terms energy: -102.223915 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -22.558 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -26.439 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: 190 Temperature: 1.000000 Total energy: -329.530818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.530818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.530818 (E_RNA) where: Base-Base interactions energy: -231.455 where: short stacking energy: -91.858 Base-Backbone interact. energy: 1.321 local terms energy: -99.396825 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -24.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -317.084639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.084639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.084639 (E_RNA) where: Base-Base interactions energy: -214.883 where: short stacking energy: -85.905 Base-Backbone interact. energy: -0.020 local terms energy: -102.181908 where: bonds (distance) C4'-P energy: -17.315 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -26.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -315.707043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.707043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.707043 (E_RNA) where: Base-Base interactions energy: -218.621 where: short stacking energy: -83.241 Base-Backbone interact. energy: -0.433 local terms energy: -96.653066 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -20.182 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -23.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -300.511683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.511683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.511683 (E_RNA) where: Base-Base interactions energy: -211.645 where: short stacking energy: -80.259 Base-Backbone interact. energy: 0.684 local terms energy: -89.550622 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -12.112 tors. eta vs tors. theta energy: -22.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -274.040055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.040055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.040055 (E_RNA) where: Base-Base interactions energy: -196.327 where: short stacking energy: -80.171 Base-Backbone interact. energy: -0.339 local terms energy: -77.374458 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -8.971 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -20.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -282.976090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.976090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.976090 (E_RNA) where: Base-Base interactions energy: -184.860 where: short stacking energy: -90.139 Base-Backbone interact. energy: 0.172 local terms energy: -98.287226 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -22.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -268.405021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.405021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.405021 (E_RNA) where: Base-Base interactions energy: -184.418 where: short stacking energy: -80.198 Base-Backbone interact. energy: -0.206 local terms energy: -83.780691 where: bonds (distance) C4'-P energy: -12.349 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -22.341 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: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -92.630211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.630211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.630211 (E_RNA) where: Base-Base interactions energy: -20.731 where: short stacking energy: -20.731 Base-Backbone interact. energy: -0.193 local terms energy: -71.706893 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -14.361 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -2.496 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: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -330.584494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.584494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.584494 (E_RNA) where: Base-Base interactions energy: -223.668 where: short stacking energy: -95.350 Base-Backbone interact. energy: -0.679 local terms energy: -106.237695 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -29.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -327.967503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.967503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.967503 (E_RNA) where: Base-Base interactions energy: -244.889 where: short stacking energy: -91.160 Base-Backbone interact. energy: -0.439 local terms energy: -82.640068 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -13.985 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: -27.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -328.502407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.502407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.502407 (E_RNA) where: Base-Base interactions energy: -226.362 where: short stacking energy: -94.093 Base-Backbone interact. energy: -0.003 local terms energy: -102.137349 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -30.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -313.403589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.403589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.403589 (E_RNA) where: Base-Base interactions energy: -216.312 where: short stacking energy: -90.402 Base-Backbone interact. energy: -0.103 local terms energy: -96.989011 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -24.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -302.751632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.751632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.751632 (E_RNA) where: Base-Base interactions energy: -213.281 where: short stacking energy: -80.639 Base-Backbone interact. energy: -0.013 local terms energy: -89.457792 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -13.408 tors. eta vs tors. theta energy: -18.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -302.385802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.385802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.385802 (E_RNA) where: Base-Base interactions energy: -203.349 where: short stacking energy: -85.234 Base-Backbone interact. energy: -0.021 local terms energy: -99.016199 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -23.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -289.402113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.402113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.402113 (E_RNA) where: Base-Base interactions energy: -202.106 where: short stacking energy: -80.682 Base-Backbone interact. energy: -0.459 local terms energy: -86.837219 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -22.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -281.830832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.830832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.830832 (E_RNA) where: Base-Base interactions energy: -191.186 where: short stacking energy: -84.470 Base-Backbone interact. energy: -0.095 local terms energy: -90.549840 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -13.972 flat angles C4'-P-C4' energy: -18.647 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -24.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -233.333717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.333717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.333717 (E_RNA) where: Base-Base interactions energy: -158.088 where: short stacking energy: -70.808 Base-Backbone interact. energy: -0.178 local terms energy: -75.067028 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -6.763 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -19.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -100.913820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.913820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.913820 (E_RNA) where: Base-Base interactions energy: -40.746 where: short stacking energy: -26.626 Base-Backbone interact. energy: -0.843 local terms energy: -59.325417 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -16.057 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: 0.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -330.755446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.755446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.755446 (E_RNA) where: Base-Base interactions energy: -235.492 where: short stacking energy: -91.776 Base-Backbone interact. energy: -0.853 local terms energy: -94.410644 where: bonds (distance) C4'-P energy: -18.665 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -23.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -322.080983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.080983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.080983 (E_RNA) where: Base-Base interactions energy: -220.637 where: short stacking energy: -91.054 Base-Backbone interact. energy: -0.025 local terms energy: -101.419434 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -24.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -315.089893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.089893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.089893 (E_RNA) where: Base-Base interactions energy: -217.527 where: short stacking energy: -87.885 Base-Backbone interact. energy: -0.022 local terms energy: -97.541294 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -19.044 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -20.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -314.086830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.086830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.086830 (E_RNA) where: Base-Base interactions energy: -214.861 where: short stacking energy: -84.724 Base-Backbone interact. energy: -0.046 local terms energy: -99.179675 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -24.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -321.663295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.663295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.663295 (E_RNA) where: Base-Base interactions energy: -223.723 where: short stacking energy: -95.588 Base-Backbone interact. energy: -0.721 local terms energy: -97.218993 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -14.054 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -27.758 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: 6, replica: 7 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -304.991529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.991529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.991529 (E_RNA) where: Base-Base interactions energy: -211.695 where: short stacking energy: -87.792 Base-Backbone interact. energy: -0.218 local terms energy: -93.079242 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -27.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -289.238272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.238272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.238272 (E_RNA) where: Base-Base interactions energy: -203.060 where: short stacking energy: -79.726 Base-Backbone interact. energy: -0.054 local terms energy: -86.124981 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -20.612 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: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -275.075030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.075030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.075030 (E_RNA) where: Base-Base interactions energy: -195.742 where: short stacking energy: -68.216 Base-Backbone interact. energy: -0.129 local terms energy: -79.204416 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -7.526 tors. eta vs tors. theta energy: -21.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -241.772674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.772674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.772674 (E_RNA) where: Base-Base interactions energy: -168.508 where: short stacking energy: -65.909 Base-Backbone interact. energy: -0.141 local terms energy: -73.123394 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -8.338 tors. eta vs tors. theta energy: -12.511 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: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -93.929527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.929527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.929527 (E_RNA) where: Base-Base interactions energy: -31.906 where: short stacking energy: -29.938 Base-Backbone interact. energy: -0.147 local terms energy: -61.876401 where: bonds (distance) C4'-P energy: -12.664 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -7.513 tors. eta vs tors. theta energy: -8.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -332.324791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.324791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.324791 (E_RNA) where: Base-Base interactions energy: -234.969 where: short stacking energy: -90.591 Base-Backbone interact. energy: -0.433 local terms energy: -96.922941 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -24.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -325.474670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.474670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.474670 (E_RNA) where: Base-Base interactions energy: -222.338 where: short stacking energy: -96.917 Base-Backbone interact. energy: -0.005 local terms energy: -103.131214 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -29.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -308.725243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.725243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.725243 (E_RNA) where: Base-Base interactions energy: -218.761 where: short stacking energy: -87.379 Base-Backbone interact. energy: -0.035 local terms energy: -89.928441 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -23.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -311.454249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.454249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.454249 (E_RNA) where: Base-Base interactions energy: -214.710 where: short stacking energy: -96.921 Base-Backbone interact. energy: -0.008 local terms energy: -96.736608 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -31.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -309.413621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.413621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.413621 (E_RNA) where: Base-Base interactions energy: -219.062 where: short stacking energy: -93.538 Base-Backbone interact. energy: -0.048 local terms energy: -90.303115 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -25.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -308.398236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.398236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.398236 (E_RNA) where: Base-Base interactions energy: -212.212 where: short stacking energy: -80.492 Base-Backbone interact. energy: -0.001 local terms energy: -96.184730 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -20.821 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -21.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -299.559694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.559694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.559694 (E_RNA) where: Base-Base interactions energy: -217.426 where: short stacking energy: -88.493 Base-Backbone interact. energy: -0.015 local terms energy: -82.118489 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -13.131 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -9.968 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: 8, replica: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -293.958078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.958078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.958078 (E_RNA) where: Base-Base interactions energy: -202.830 where: short stacking energy: -84.893 Base-Backbone interact. energy: -0.011 local terms energy: -91.117892 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -27.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -273.775614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.775614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.775614 (E_RNA) where: Base-Base interactions energy: -195.862 where: short stacking energy: -74.313 Base-Backbone interact. energy: -0.045 local terms energy: -77.868391 where: bonds (distance) C4'-P energy: -11.546 bonds (distance) P-C4' energy: -15.295 flat angles C4'-P-C4' energy: -18.302 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -21.195 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: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -92.146770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.146770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.146770 (E_RNA) where: Base-Base interactions energy: -45.201 where: short stacking energy: -28.845 Base-Backbone interact. energy: 0.544 local terms energy: -47.489718 where: bonds (distance) C4'-P energy: -9.991 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -15.662 flat angles P-C4'-P energy: -4.132 tors. eta vs tors. theta energy: -2.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -333.428302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.428302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.428302 (E_RNA) where: Base-Base interactions energy: -234.524 where: short stacking energy: -90.024 Base-Backbone interact. energy: 0.459 local terms energy: -99.362857 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -25.731 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: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -319.161849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.161849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.161849 (E_RNA) where: Base-Base interactions energy: -214.587 where: short stacking energy: -94.439 Base-Backbone interact. energy: -0.010 local terms energy: -104.564878 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -28.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -311.791620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.791620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.791620 (E_RNA) where: Base-Base interactions energy: -221.244 where: short stacking energy: -88.454 Base-Backbone interact. energy: -0.045 local terms energy: -90.502489 where: bonds (distance) C4'-P energy: -17.258 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -26.737 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: 194 Temperature: 1.050000 Total energy: -321.460680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.460680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.460680 (E_RNA) where: Base-Base interactions energy: -229.297 where: short stacking energy: -91.102 Base-Backbone interact. energy: -0.095 local terms energy: -92.069168 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -7.234 tors. eta vs tors. theta energy: -24.050 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: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -297.999995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.999995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.999995 (E_RNA) where: Base-Base interactions energy: -209.032 where: short stacking energy: -79.168 Base-Backbone interact. energy: -0.941 local terms energy: -88.027586 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -17.092 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -18.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -306.103594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.103594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.103594 (E_RNA) where: Base-Base interactions energy: -221.518 where: short stacking energy: -86.221 Base-Backbone interact. energy: -0.136 local terms energy: -84.448959 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -1.344 tors. eta vs tors. theta energy: -24.898 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: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -284.375441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.375441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.375441 (E_RNA) where: Base-Base interactions energy: -199.997 where: short stacking energy: -83.837 Base-Backbone interact. energy: -0.613 local terms energy: -83.765209 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -24.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -283.548372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.548372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.548372 (E_RNA) where: Base-Base interactions energy: -190.001 where: short stacking energy: -75.039 Base-Backbone interact. energy: -0.045 local terms energy: -93.502843 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -23.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -268.363234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.363234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.363234 (E_RNA) where: Base-Base interactions energy: -191.944 where: short stacking energy: -74.318 Base-Backbone interact. energy: -0.006 local terms energy: -76.413273 where: bonds (distance) C4'-P energy: -13.944 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -7.637 tors. eta vs tors. theta energy: -21.790 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: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -108.023080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.023080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.023080 (E_RNA) where: Base-Base interactions energy: -51.837 where: short stacking energy: -28.280 Base-Backbone interact. energy: -0.186 local terms energy: -55.999834 where: bonds (distance) C4'-P energy: -17.884 bonds (distance) P-C4' energy: -16.126 flat angles C4'-P-C4' energy: -7.186 flat angles P-C4'-P energy: -13.105 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: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -329.388361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.388361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.388361 (E_RNA) where: Base-Base interactions energy: -227.140 where: short stacking energy: -100.559 Base-Backbone interact. energy: -0.048 local terms energy: -102.199779 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -26.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -324.860189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.860189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.860189 (E_RNA) where: Base-Base interactions energy: -225.864 where: short stacking energy: -96.674 Base-Backbone interact. energy: -0.150 local terms energy: -98.846036 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -27.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -319.238924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.238924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.238924 (E_RNA) where: Base-Base interactions energy: -230.708 where: short stacking energy: -90.687 Base-Backbone interact. energy: -1.148 local terms energy: -87.383340 where: bonds (distance) C4'-P energy: -14.104 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -24.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -309.670711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.670711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.670711 (E_RNA) where: Base-Base interactions energy: -215.202 where: short stacking energy: -95.335 Base-Backbone interact. energy: -0.412 local terms energy: -94.056557 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -25.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -302.092278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.092278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.092278 (E_RNA) where: Base-Base interactions energy: -215.864 where: short stacking energy: -84.995 Base-Backbone interact. energy: -0.161 local terms energy: -86.067157 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -15.764 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -22.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -301.528239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.528239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.528239 (E_RNA) where: Base-Base interactions energy: -210.652 where: short stacking energy: -88.207 Base-Backbone interact. energy: -0.055 local terms energy: -90.821863 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -14.358 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -16.141 tors. eta vs tors. theta energy: -28.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -276.726350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.726350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.726350 (E_RNA) where: Base-Base interactions energy: -192.868 where: short stacking energy: -77.092 Base-Backbone interact. energy: 1.786 local terms energy: -85.644229 where: bonds (distance) C4'-P energy: -13.326 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -19.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -277.572088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.572088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.572088 (E_RNA) where: Base-Base interactions energy: -196.596 where: short stacking energy: -81.553 Base-Backbone interact. energy: -0.383 local terms energy: -80.593756 where: bonds (distance) C4'-P energy: -15.657 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -13.381 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -18.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -267.433861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.433861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.433861 (E_RNA) where: Base-Base interactions energy: -188.451 where: short stacking energy: -73.084 Base-Backbone interact. energy: -2.115 local terms energy: -76.868080 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -16.470 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: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -84.726423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.726423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.726423 (E_RNA) where: Base-Base interactions energy: -27.845 where: short stacking energy: -27.328 Base-Backbone interact. energy: -0.109 local terms energy: -56.772634 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -14.047 flat angles P-C4'-P energy: -5.030 tors. eta vs tors. theta energy: -1.046 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: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -326.038706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.038706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.038706 (E_RNA) where: Base-Base interactions energy: -221.939 where: short stacking energy: -95.677 Base-Backbone interact. energy: -0.258 local terms energy: -103.841327 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -25.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -325.030418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.030418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.030418 (E_RNA) where: Base-Base interactions energy: -229.287 where: short stacking energy: -96.377 Base-Backbone interact. energy: -0.065 local terms energy: -95.677516 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -17.130 flat angles C4'-P-C4' energy: -19.239 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -28.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -328.097029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.097029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.097029 (E_RNA) where: Base-Base interactions energy: -233.001 where: short stacking energy: -83.574 Base-Backbone interact. energy: -1.207 local terms energy: -93.888714 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -24.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -312.798995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.798995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.798995 (E_RNA) where: Base-Base interactions energy: -223.482 where: short stacking energy: -88.654 Base-Backbone interact. energy: -0.158 local terms energy: -89.158898 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -13.128 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -9.557 tors. eta vs tors. theta energy: -24.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -299.780182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.780182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.780182 (E_RNA) where: Base-Base interactions energy: -209.486 where: short stacking energy: -87.977 Base-Backbone interact. energy: 0.420 local terms energy: -90.714022 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -15.552 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -25.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -289.906563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.906563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.906563 (E_RNA) where: Base-Base interactions energy: -206.635 where: short stacking energy: -83.686 Base-Backbone interact. energy: -0.331 local terms energy: -82.940045 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -6.741 tors. eta vs tors. theta energy: -18.350 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: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -268.893394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.893394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.893394 (E_RNA) where: Base-Base interactions energy: -184.243 where: short stacking energy: -70.249 Base-Backbone interact. energy: -0.147 local terms energy: -84.503762 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -18.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -275.685747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.685747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.685747 (E_RNA) where: Base-Base interactions energy: -195.916 where: short stacking energy: -85.494 Base-Backbone interact. energy: -0.328 local terms energy: -79.442118 where: bonds (distance) C4'-P energy: -12.470 bonds (distance) P-C4' energy: -7.178 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -23.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -276.338498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.338498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.338498 (E_RNA) where: Base-Base interactions energy: -186.686 where: short stacking energy: -75.959 Base-Backbone interact. energy: -0.553 local terms energy: -89.099482 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -13.986 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -12.320 tors. eta vs tors. theta energy: -22.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -82.931679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.931679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.931679 (E_RNA) where: Base-Base interactions energy: -27.499 where: short stacking energy: -27.499 Base-Backbone interact. energy: 1.488 local terms energy: -56.921355 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -13.346 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: -0.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -326.550056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.550056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.550056 (E_RNA) where: Base-Base interactions energy: -220.404 where: short stacking energy: -94.843 Base-Backbone interact. energy: -0.838 local terms energy: -105.307888 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -25.367 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: 10 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -326.369366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.369366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.369366 (E_RNA) where: Base-Base interactions energy: -230.132 where: short stacking energy: -91.682 Base-Backbone interact. energy: -0.214 local terms energy: -96.022870 where: bonds (distance) C4'-P energy: -17.292 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -21.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -325.595027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.595027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.595027 (E_RNA) where: Base-Base interactions energy: -224.316 where: short stacking energy: -94.546 Base-Backbone interact. energy: -0.063 local terms energy: -101.216058 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -29.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -292.974019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.974019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.974019 (E_RNA) where: Base-Base interactions energy: -204.438 where: short stacking energy: -88.990 Base-Backbone interact. energy: -0.179 local terms energy: -88.357059 where: bonds (distance) C4'-P energy: -12.103 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -21.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -315.124282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.124282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.124282 (E_RNA) where: Base-Base interactions energy: -225.001 where: short stacking energy: -87.169 Base-Backbone interact. energy: -0.272 local terms energy: -89.851163 where: bonds (distance) C4'-P energy: -12.740 bonds (distance) P-C4' energy: -18.664 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -25.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -284.080973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.080973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.080973 (E_RNA) where: Base-Base interactions energy: -192.121 where: short stacking energy: -88.616 Base-Backbone interact. energy: -0.283 local terms energy: -91.677745 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -14.481 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: 7, replica: 4 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -287.872867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.872867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.872867 (E_RNA) where: Base-Base interactions energy: -206.737 where: short stacking energy: -78.357 Base-Backbone interact. energy: -0.231 local terms energy: -80.905071 where: bonds (distance) C4'-P energy: -14.856 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -16.230 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: 197 Temperature: 1.250000 Total energy: -278.646579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.646579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.646579 (E_RNA) where: Base-Base interactions energy: -190.870 where: short stacking energy: -73.085 Base-Backbone interact. energy: -0.408 local terms energy: -87.368581 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -17.229 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -13.146 tors. eta vs tors. theta energy: -17.153 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: 9, replica: 3 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -268.218006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.218006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.218006 (E_RNA) where: Base-Base interactions energy: -182.841 where: short stacking energy: -73.898 Base-Backbone interact. energy: -0.276 local terms energy: -85.100833 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -14.629 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: 10, replica: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -90.423356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.423356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.423356 (E_RNA) where: Base-Base interactions energy: -20.546 where: short stacking energy: -20.546 Base-Backbone interact. energy: 0.102 local terms energy: -69.978808 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -3.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -324.909240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.909240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.909240 (E_RNA) where: Base-Base interactions energy: -222.572 where: short stacking energy: -96.908 Base-Backbone interact. energy: -0.025 local terms energy: -102.311956 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -26.329 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: 10 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -335.123769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.123769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.123769 (E_RNA) where: Base-Base interactions energy: -242.179 where: short stacking energy: -91.819 Base-Backbone interact. energy: -0.527 local terms energy: -92.417999 where: bonds (distance) C4'-P energy: -17.073 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -23.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -317.508593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.508593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.508593 (E_RNA) where: Base-Base interactions energy: -225.313 where: short stacking energy: -97.845 Base-Backbone interact. energy: -0.615 local terms energy: -91.580229 where: bonds (distance) C4'-P energy: -13.203 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -11.937 tors. eta vs tors. theta energy: -30.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -294.637249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.637249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.637249 (E_RNA) where: Base-Base interactions energy: -198.977 where: short stacking energy: -86.137 Base-Backbone interact. energy: -0.479 local terms energy: -95.181551 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -18.762 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -20.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -301.644663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.644663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.644663 (E_RNA) where: Base-Base interactions energy: -214.689 where: short stacking energy: -83.330 Base-Backbone interact. energy: 0.746 local terms energy: -87.701318 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -16.528 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: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -309.186612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.186612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.186612 (E_RNA) where: Base-Base interactions energy: -214.641 where: short stacking energy: -88.900 Base-Backbone interact. energy: -0.632 local terms energy: -93.914463 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -25.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -287.593411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.593411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.593411 (E_RNA) where: Base-Base interactions energy: -201.280 where: short stacking energy: -85.240 Base-Backbone interact. energy: -0.037 local terms energy: -86.276624 where: bonds (distance) C4'-P energy: -11.823 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -23.025 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: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -293.081165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.081165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.081165 (E_RNA) where: Base-Base interactions energy: -212.569 where: short stacking energy: -79.827 Base-Backbone interact. energy: -0.383 local terms energy: -80.129707 where: bonds (distance) C4'-P energy: -14.021 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -16.719 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: 198 Temperature: 1.300000 Total energy: -263.750357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.750357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.750357 (E_RNA) where: Base-Base interactions energy: -195.900 where: short stacking energy: -72.220 Base-Backbone interact. energy: -0.039 local terms energy: -67.811855 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -8.027 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -7.994 tors. eta vs tors. theta energy: -17.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -99.376333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.376333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.376333 (E_RNA) where: Base-Base interactions energy: -49.896 where: short stacking energy: -28.042 Base-Backbone interact. energy: -0.381 local terms energy: -49.099263 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -8.476 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: 1.306 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: 1, replica: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -333.346698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.346698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.346698 (E_RNA) where: Base-Base interactions energy: -231.632 where: short stacking energy: -97.225 Base-Backbone interact. energy: -0.013 local terms energy: -101.701973 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -27.920 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: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -334.163293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.163293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.163293 (E_RNA) where: Base-Base interactions energy: -234.210 where: short stacking energy: -91.721 Base-Backbone interact. energy: 0.457 local terms energy: -100.410628 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -27.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -324.583169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.583169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.583169 (E_RNA) where: Base-Base interactions energy: -233.981 where: short stacking energy: -96.456 Base-Backbone interact. energy: -0.050 local terms energy: -90.551744 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -14.931 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -26.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -317.442726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.442726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.442726 (E_RNA) where: Base-Base interactions energy: -223.771 where: short stacking energy: -90.439 Base-Backbone interact. energy: -0.097 local terms energy: -93.575301 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -15.962 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -24.040 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: 1 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -284.774629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.774629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.774629 (E_RNA) where: Base-Base interactions energy: -192.163 where: short stacking energy: -83.177 Base-Backbone interact. energy: -0.080 local terms energy: -92.531551 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -23.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -300.409837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.409837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.409837 (E_RNA) where: Base-Base interactions energy: -210.859 where: short stacking energy: -75.815 Base-Backbone interact. energy: -0.661 local terms energy: -88.889405 where: bonds (distance) C4'-P energy: -12.509 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -22.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -292.300022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.300022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.300022 (E_RNA) where: Base-Base interactions energy: -199.863 where: short stacking energy: -81.280 Base-Backbone interact. energy: -0.813 local terms energy: -91.624369 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -25.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -266.582387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.582387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.582387 (E_RNA) where: Base-Base interactions energy: -187.852 where: short stacking energy: -69.115 Base-Backbone interact. energy: 0.279 local terms energy: -79.009356 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -13.935 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -16.052 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: 199 Temperature: 1.300000 Total energy: -269.122184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.122184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.122184 (E_RNA) where: Base-Base interactions energy: -189.567 where: short stacking energy: -82.573 Base-Backbone interact. energy: 0.299 local terms energy: -79.854308 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -13.526 flat angles C4'-P-C4' energy: -16.374 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -18.449 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: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -95.169740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.169740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.169740 (E_RNA) where: Base-Base interactions energy: -26.343 where: short stacking energy: -26.343 Base-Backbone interact. energy: -0.209 local terms energy: -68.617092 where: bonds (distance) C4'-P energy: -11.619 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -15.962 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -8.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -332.944231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.944231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.944231 (E_RNA) where: Base-Base interactions energy: -229.335 where: short stacking energy: -95.181 Base-Backbone interact. energy: -0.046 local terms energy: -103.563530 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -29.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -324.243624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.243624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.243624 (E_RNA) where: Base-Base interactions energy: -223.273 where: short stacking energy: -96.645 Base-Backbone interact. energy: -0.072 local terms energy: -100.898506 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -20.134 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -29.241 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: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -317.171927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.171927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.171927 (E_RNA) where: Base-Base interactions energy: -220.558 where: short stacking energy: -84.446 Base-Backbone interact. energy: -0.186 local terms energy: -96.428199 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -27.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -313.149753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.149753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.149753 (E_RNA) where: Base-Base interactions energy: -213.850 where: short stacking energy: -86.383 Base-Backbone interact. energy: 0.649 local terms energy: -99.948174 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -28.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -307.115002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.115002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.115002 (E_RNA) where: Base-Base interactions energy: -225.736 where: short stacking energy: -96.358 Base-Backbone interact. energy: -0.003 local terms energy: -81.376327 where: bonds (distance) C4'-P energy: -3.899 bonds (distance) P-C4' energy: -15.146 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -27.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -281.635937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.635937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.635937 (E_RNA) where: Base-Base interactions energy: -194.153 where: short stacking energy: -76.390 Base-Backbone interact. energy: -0.786 local terms energy: -86.697047 where: bonds (distance) C4'-P energy: -15.293 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -17.058 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -23.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -268.961942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.961942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.961942 (E_RNA) where: Base-Base interactions energy: -186.781 where: short stacking energy: -71.069 Base-Backbone interact. energy: -0.226 local terms energy: -81.955666 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -15.838 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -19.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -236.866789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.866789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.866789 (E_RNA) where: Base-Base interactions energy: -152.709 where: short stacking energy: -62.310 Base-Backbone interact. energy: -0.260 local terms energy: -83.897810 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -20.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -281.172231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.172231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.172231 (E_RNA) where: Base-Base interactions energy: -197.641 where: short stacking energy: -77.053 Base-Backbone interact. energy: -0.634 local terms energy: -82.897230 where: bonds (distance) C4'-P energy: -10.855 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -20.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -94.685840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.685840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.685840 (E_RNA) where: Base-Base interactions energy: -29.175 where: short stacking energy: -29.175 Base-Backbone interact. energy: -0.260 local terms energy: -65.251285 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -1.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -327.577769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.577769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.577769 (E_RNA) where: Base-Base interactions energy: -233.806 where: short stacking energy: -93.122 Base-Backbone interact. energy: -1.230 local terms energy: -92.542218 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -22.588 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: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -318.222662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.222662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.222662 (E_RNA) where: Base-Base interactions energy: -224.137 where: short stacking energy: -82.158 Base-Backbone interact. energy: -0.205 local terms energy: -93.880533 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -8.966 tors. eta vs tors. theta energy: -23.452 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: 3, replica: 10 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -331.264765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.264765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.264765 (E_RNA) where: Base-Base interactions energy: -235.460 where: short stacking energy: -85.893 Base-Backbone interact. energy: 1.082 local terms energy: -96.886320 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -24.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -317.404650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.404650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.404650 (E_RNA) where: Base-Base interactions energy: -224.095 where: short stacking energy: -96.819 Base-Backbone interact. energy: -0.344 local terms energy: -92.965502 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -28.749 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: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -303.837674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.837674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.837674 (E_RNA) where: Base-Base interactions energy: -208.246 where: short stacking energy: -90.613 Base-Backbone interact. energy: 0.002 local terms energy: -95.594360 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -28.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -292.557521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.557521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.557521 (E_RNA) where: Base-Base interactions energy: -206.279 where: short stacking energy: -85.581 Base-Backbone interact. energy: -0.120 local terms energy: -86.158435 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -23.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -279.381514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.381514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.381514 (E_RNA) where: Base-Base interactions energy: -197.454 where: short stacking energy: -85.855 Base-Backbone interact. energy: -0.116 local terms energy: -81.811803 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -22.679 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: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -297.056278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.056278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.056278 (E_RNA) where: Base-Base interactions energy: -222.117 where: short stacking energy: -84.107 Base-Backbone interact. energy: -0.959 local terms energy: -73.979914 where: bonds (distance) C4'-P energy: -6.126 bonds (distance) P-C4' energy: -15.121 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -19.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -224.604269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.604269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.604269 (E_RNA) where: Base-Base interactions energy: -148.395 where: short stacking energy: -67.493 Base-Backbone interact. energy: -0.031 local terms energy: -76.178428 where: bonds (distance) C4'-P energy: -9.321 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -16.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -96.028979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.028979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.028979 (E_RNA) where: Base-Base interactions energy: -35.140 where: short stacking energy: -31.061 Base-Backbone interact. energy: -0.308 local terms energy: -60.581156 where: bonds (distance) C4'-P energy: -11.368 bonds (distance) P-C4' energy: -15.496 flat angles C4'-P-C4' energy: -15.757 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -0.906 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: 1, replica: 9 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -332.336256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.336256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.336256 (E_RNA) where: Base-Base interactions energy: -234.650 where: short stacking energy: -101.471 Base-Backbone interact. energy: -0.589 local terms energy: -97.096874 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -27.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -326.916889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.916889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.916889 (E_RNA) where: Base-Base interactions energy: -229.202 where: short stacking energy: -90.450 Base-Backbone interact. energy: -0.209 local terms energy: -97.505055 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -23.789 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: 5 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -319.072002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.072002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.072002 (E_RNA) where: Base-Base interactions energy: -227.086 where: short stacking energy: -91.287 Base-Backbone interact. energy: 0.607 local terms energy: -92.593856 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -11.064 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -23.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -317.123601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.123601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.123601 (E_RNA) where: Base-Base interactions energy: -228.289 where: short stacking energy: -81.909 Base-Backbone interact. energy: -0.138 local terms energy: -88.697025 where: bonds (distance) C4'-P energy: -10.493 bonds (distance) P-C4' energy: -18.336 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -21.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -304.809617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.809617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.809617 (E_RNA) where: Base-Base interactions energy: -204.783 where: short stacking energy: -83.768 Base-Backbone interact. energy: -0.099 local terms energy: -99.927646 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -17.352 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: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -295.053232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.053232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.053232 (E_RNA) where: Base-Base interactions energy: -210.897 where: short stacking energy: -82.761 Base-Backbone interact. energy: -0.264 local terms energy: -83.892456 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -21.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -272.943546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.943546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.943546 (E_RNA) where: Base-Base interactions energy: -195.558 where: short stacking energy: -67.697 Base-Backbone interact. energy: -0.214 local terms energy: -77.171426 where: bonds (distance) C4'-P energy: -10.539 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -16.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -286.341545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.341545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.341545 (E_RNA) where: Base-Base interactions energy: -202.202 where: short stacking energy: -83.628 Base-Backbone interact. energy: -0.185 local terms energy: -83.954732 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -23.164 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: 9, replica: 7 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -257.456296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.456296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.456296 (E_RNA) where: Base-Base interactions energy: -187.695 where: short stacking energy: -71.703 Base-Backbone interact. energy: 0.908 local terms energy: -70.669248 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -10.755 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -12.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -83.653825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.653825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.653825 (E_RNA) where: Base-Base interactions energy: -32.115 where: short stacking energy: -31.375 Base-Backbone interact. energy: -0.352 local terms energy: -51.186990 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -16.105 flat angles C4'-P-C4' energy: -13.541 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: 6.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -328.202697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.202697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.202697 (E_RNA) where: Base-Base interactions energy: -226.982 where: short stacking energy: -101.892 Base-Backbone interact. energy: -1.031 local terms energy: -100.189712 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -324.270278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.270278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.270278 (E_RNA) where: Base-Base interactions energy: -230.309 where: short stacking energy: -94.685 Base-Backbone interact. energy: -0.099 local terms energy: -93.862277 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -12.603 tors. eta vs tors. theta energy: -25.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -316.030375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.030375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.030375 (E_RNA) where: Base-Base interactions energy: -218.281 where: short stacking energy: -89.453 Base-Backbone interact. energy: -0.197 local terms energy: -97.552754 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -22.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -318.757452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.757452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.757452 (E_RNA) where: Base-Base interactions energy: -230.937 where: short stacking energy: -93.258 Base-Backbone interact. energy: -0.464 local terms energy: -87.356101 where: bonds (distance) C4'-P energy: -11.313 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -25.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -313.305477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.305477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.305477 (E_RNA) where: Base-Base interactions energy: -218.548 where: short stacking energy: -91.081 Base-Backbone interact. energy: -0.009 local terms energy: -94.748127 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -18.910 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -28.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -288.403674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.403674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.403674 (E_RNA) where: Base-Base interactions energy: -196.532 where: short stacking energy: -83.237 Base-Backbone interact. energy: -0.476 local terms energy: -91.396069 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -25.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -285.551406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.551406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.551406 (E_RNA) where: Base-Base interactions energy: -203.836 where: short stacking energy: -86.152 Base-Backbone interact. energy: -0.165 local terms energy: -81.549933 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -11.770 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -22.970 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: 1 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -290.440371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.440371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.440371 (E_RNA) where: Base-Base interactions energy: -212.876 where: short stacking energy: -85.028 Base-Backbone interact. energy: -0.910 local terms energy: -76.654563 where: bonds (distance) C4'-P energy: -12.247 bonds (distance) P-C4' energy: -14.802 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -21.960 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: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -231.123695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.123695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.123695 (E_RNA) where: Base-Base interactions energy: -152.205 where: short stacking energy: -68.214 Base-Backbone interact. energy: -0.017 local terms energy: -78.901423 where: bonds (distance) C4'-P energy: -14.332 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -19.803 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -14.830 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: 10, replica: 6 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -95.147322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.147322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.147322 (E_RNA) where: Base-Base interactions energy: -39.588 where: short stacking energy: -32.089 Base-Backbone interact. energy: -0.963 local terms energy: -54.597087 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -8.689 flat angles P-C4'-P energy: -13.270 tors. eta vs tors. theta energy: 3.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -326.198949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.198949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.198949 (E_RNA) where: Base-Base interactions energy: -226.028 where: short stacking energy: -89.041 Base-Backbone interact. energy: -0.127 local terms energy: -100.044049 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -21.002 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: 204 Temperature: 0.950000 Total energy: -334.677545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.677545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.677545 (E_RNA) where: Base-Base interactions energy: -231.429 where: short stacking energy: -102.995 Base-Backbone interact. energy: -0.003 local terms energy: -103.245215 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -27.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -318.904243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.904243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.904243 (E_RNA) where: Base-Base interactions energy: -229.565 where: short stacking energy: -92.163 Base-Backbone interact. energy: -0.620 local terms energy: -88.719326 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -23.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -317.232398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.232398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.232398 (E_RNA) where: Base-Base interactions energy: -221.098 where: short stacking energy: -92.579 Base-Backbone interact. energy: -0.559 local terms energy: -95.575844 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: -27.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -310.068564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.068564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.068564 (E_RNA) where: Base-Base interactions energy: -211.800 where: short stacking energy: -94.606 Base-Backbone interact. energy: -0.017 local terms energy: -98.251631 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -27.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -278.506807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.506807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.506807 (E_RNA) where: Base-Base interactions energy: -197.121 where: short stacking energy: -84.732 Base-Backbone interact. energy: -0.131 local terms energy: -81.254184 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -20.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -297.423936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.423936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.423936 (E_RNA) where: Base-Base interactions energy: -208.537 where: short stacking energy: -90.026 Base-Backbone interact. energy: -0.007 local terms energy: -88.880018 where: bonds (distance) C4'-P energy: -14.772 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -26.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -273.210446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.210446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.210446 (E_RNA) where: Base-Base interactions energy: -179.275 where: short stacking energy: -81.242 Base-Backbone interact. energy: -0.112 local terms energy: -93.822909 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -21.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -236.220614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.220614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.220614 (E_RNA) where: Base-Base interactions energy: -151.748 where: short stacking energy: -63.279 Base-Backbone interact. energy: -0.714 local terms energy: -83.758742 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -16.184 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -14.969 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: 6 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -94.686116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.686116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.686116 (E_RNA) where: Base-Base interactions energy: -35.310 where: short stacking energy: -35.310 Base-Backbone interact. energy: -0.138 local terms energy: -59.238556 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -11.873 flat angles C4'-P-C4' energy: -12.491 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -4.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -328.010605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.010605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.010605 (E_RNA) where: Base-Base interactions energy: -225.766 where: short stacking energy: -98.017 Base-Backbone interact. energy: -0.368 local terms energy: -101.876819 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -22.396 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -32.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -321.329821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.329821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.329821 (E_RNA) where: Base-Base interactions energy: -223.369 where: short stacking energy: -95.875 Base-Backbone interact. energy: -0.487 local terms energy: -97.473699 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -27.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -325.239996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.239996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.239996 (E_RNA) where: Base-Base interactions energy: -224.580 where: short stacking energy: -90.597 Base-Backbone interact. energy: -0.494 local terms energy: -100.165923 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -27.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -315.067448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.067448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.067448 (E_RNA) where: Base-Base interactions energy: -224.212 where: short stacking energy: -92.358 Base-Backbone interact. energy: -0.019 local terms energy: -90.836037 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -20.132 flat angles P-C4'-P energy: -11.881 tors. eta vs tors. theta energy: -23.240 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: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -315.978115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.978115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.978115 (E_RNA) where: Base-Base interactions energy: -224.655 where: short stacking energy: -87.343 Base-Backbone interact. energy: 1.152 local terms energy: -92.475691 where: bonds (distance) C4'-P energy: -13.272 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -23.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -297.277673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.277673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.277673 (E_RNA) where: Base-Base interactions energy: -215.955 where: short stacking energy: -89.705 Base-Backbone interact. energy: -0.264 local terms energy: -81.059292 where: bonds (distance) C4'-P energy: -13.231 bonds (distance) P-C4' energy: -16.091 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -7.474 tors. eta vs tors. theta energy: -25.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -288.885548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.885548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.885548 (E_RNA) where: Base-Base interactions energy: -201.886 where: short stacking energy: -83.590 Base-Backbone interact. energy: -0.446 local terms energy: -86.553704 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -21.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -282.695566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.695566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.695566 (E_RNA) where: Base-Base interactions energy: -191.625 where: short stacking energy: -79.926 Base-Backbone interact. energy: -0.349 local terms energy: -90.720891 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -13.609 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -15.135 tors. eta vs tors. theta energy: -22.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -272.206958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.206958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.206958 (E_RNA) where: Base-Base interactions energy: -182.661 where: short stacking energy: -75.588 Base-Backbone interact. energy: -0.009 local terms energy: -89.536545 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -16.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -89.137388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.137388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.137388 (E_RNA) where: Base-Base interactions energy: -30.803 where: short stacking energy: -25.960 Base-Backbone interact. energy: -0.769 local terms energy: -57.565384 where: bonds (distance) C4'-P energy: -12.388 bonds (distance) P-C4' energy: -13.738 flat angles C4'-P-C4' energy: -16.832 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -0.380 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: 1, replica: 5 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -322.892131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.892131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.892131 (E_RNA) where: Base-Base interactions energy: -224.345 where: short stacking energy: -85.784 Base-Backbone interact. energy: -1.188 local terms energy: -97.358292 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -20.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -325.150236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.150236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.150236 (E_RNA) where: Base-Base interactions energy: -223.724 where: short stacking energy: -100.107 Base-Backbone interact. energy: -0.632 local terms energy: -100.794470 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -26.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -319.223630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.223630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.223630 (E_RNA) where: Base-Base interactions energy: -222.907 where: short stacking energy: -88.564 Base-Backbone interact. energy: -1.093 local terms energy: -95.223074 where: bonds (distance) C4'-P energy: -13.573 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -25.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -318.907633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.907633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.907633 (E_RNA) where: Base-Base interactions energy: -222.078 where: short stacking energy: -93.918 Base-Backbone interact. energy: -0.007 local terms energy: -96.822641 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -14.995 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: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -307.915958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.915958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.915958 (E_RNA) where: Base-Base interactions energy: -210.333 where: short stacking energy: -89.097 Base-Backbone interact. energy: -1.723 local terms energy: -95.859765 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -23.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -290.830617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.830617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.830617 (E_RNA) where: Base-Base interactions energy: -205.400 where: short stacking energy: -79.939 Base-Backbone interact. energy: -0.317 local terms energy: -85.113672 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -18.276 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -22.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -276.081852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.081852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.081852 (E_RNA) where: Base-Base interactions energy: -199.014 where: short stacking energy: -72.386 Base-Backbone interact. energy: 0.047 local terms energy: -77.114647 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -13.685 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -17.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -263.569685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.569685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.569685 (E_RNA) where: Base-Base interactions energy: -182.388 where: short stacking energy: -74.391 Base-Backbone interact. energy: -0.135 local terms energy: -81.046432 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -18.589 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -7.697 tors. eta vs tors. theta energy: -17.705 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: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -262.450393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.450393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.450393 (E_RNA) where: Base-Base interactions energy: -186.937 where: short stacking energy: -76.585 Base-Backbone interact. energy: -0.426 local terms energy: -75.087257 where: bonds (distance) C4'-P energy: -7.016 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -20.279 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: 6 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -95.705731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.705731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.705731 (E_RNA) where: Base-Base interactions energy: -30.057 where: short stacking energy: -26.606 Base-Backbone interact. energy: -0.431 local terms energy: -65.217435 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -8.125 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: 1, replica: 5 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -330.134024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.134024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.134024 (E_RNA) where: Base-Base interactions energy: -231.981 where: short stacking energy: -103.566 Base-Backbone interact. energy: -0.181 local terms energy: -97.971241 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -20.650 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -28.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -331.360738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.360738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.360738 (E_RNA) where: Base-Base interactions energy: -236.630 where: short stacking energy: -101.618 Base-Backbone interact. energy: -0.065 local terms energy: -94.666324 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -27.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -317.691267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.691267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.691267 (E_RNA) where: Base-Base interactions energy: -225.309 where: short stacking energy: -96.051 Base-Backbone interact. energy: 0.817 local terms energy: -93.199955 where: bonds (distance) C4'-P energy: -15.500 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -26.228 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: 207 Temperature: 1.050000 Total energy: -311.962211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.962211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.962211 (E_RNA) where: Base-Base interactions energy: -215.885 where: short stacking energy: -88.995 Base-Backbone interact. energy: -0.002 local terms energy: -96.075287 where: bonds (distance) C4'-P energy: -15.848 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -28.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -317.732792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.732792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.732792 (E_RNA) where: Base-Base interactions energy: -218.194 where: short stacking energy: -92.480 Base-Backbone interact. energy: -0.385 local terms energy: -99.154328 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -29.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -273.915186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.915186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.915186 (E_RNA) where: Base-Base interactions energy: -189.894 where: short stacking energy: -80.806 Base-Backbone interact. energy: -0.343 local terms energy: -83.678392 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -18.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -287.688066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.688066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.688066 (E_RNA) where: Base-Base interactions energy: -195.255 where: short stacking energy: -86.645 Base-Backbone interact. energy: -0.022 local terms energy: -92.410987 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: -22.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -255.521625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.521625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.521625 (E_RNA) where: Base-Base interactions energy: -191.288 where: short stacking energy: -72.516 Base-Backbone interact. energy: -0.028 local terms energy: -64.205883 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -11.892 flat angles C4'-P-C4' energy: -12.585 flat angles P-C4'-P energy: -7.182 tors. eta vs tors. theta energy: -17.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -264.677516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.677516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.677516 (E_RNA) where: Base-Base interactions energy: -183.040 where: short stacking energy: -81.856 Base-Backbone interact. energy: -0.163 local terms energy: -81.474739 where: bonds (distance) C4'-P energy: -12.472 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -23.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -99.737305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.737305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.737305 (E_RNA) where: Base-Base interactions energy: -46.491 where: short stacking energy: -34.229 Base-Backbone interact. energy: 1.045 local terms energy: -54.290854 where: bonds (distance) C4'-P energy: -8.738 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -16.254 flat angles P-C4'-P energy: -7.675 tors. eta vs tors. theta energy: -4.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -331.809052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.809052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.809052 (E_RNA) where: Base-Base interactions energy: -227.026 where: short stacking energy: -94.275 Base-Backbone interact. energy: -0.003 local terms energy: -104.779824 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -31.081 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: 5 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -325.666182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.666182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.666182 (E_RNA) where: Base-Base interactions energy: -218.351 where: short stacking energy: -95.409 Base-Backbone interact. energy: -0.002 local terms energy: -107.313087 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -28.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -307.252863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.252863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.252863 (E_RNA) where: Base-Base interactions energy: -216.980 where: short stacking energy: -90.813 Base-Backbone interact. energy: -0.072 local terms energy: -90.200345 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: -22.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -316.586230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.586230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.586230 (E_RNA) where: Base-Base interactions energy: -222.264 where: short stacking energy: -95.423 Base-Backbone interact. energy: -0.032 local terms energy: -94.290260 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -27.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -313.641803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.641803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.641803 (E_RNA) where: Base-Base interactions energy: -217.992 where: short stacking energy: -97.468 Base-Backbone interact. energy: -0.002 local terms energy: -95.647845 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -13.300 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -29.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -306.374940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.374940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.374940 (E_RNA) where: Base-Base interactions energy: -210.674 where: short stacking energy: -88.563 Base-Backbone interact. energy: -0.004 local terms energy: -95.696336 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -11.478 tors. eta vs tors. theta energy: -25.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -290.995146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.995146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.995146 (E_RNA) where: Base-Base interactions energy: -199.459 where: short stacking energy: -81.357 Base-Backbone interact. energy: -0.929 local terms energy: -90.607490 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -18.948 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -22.529 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: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -279.275572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.275572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.275572 (E_RNA) where: Base-Base interactions energy: -191.591 where: short stacking energy: -78.043 Base-Backbone interact. energy: -0.014 local terms energy: -87.670779 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -18.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -268.301401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.301401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.301401 (E_RNA) where: Base-Base interactions energy: -193.797 where: short stacking energy: -81.526 Base-Backbone interact. energy: -0.012 local terms energy: -74.492397 where: bonds (distance) C4'-P energy: -10.580 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -24.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -91.740361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.740361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.740361 (E_RNA) where: Base-Base interactions energy: -30.426 where: short stacking energy: -31.548 Base-Backbone interact. energy: -0.195 local terms energy: -61.119154 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -17.873 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -1.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -329.604312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.604312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.604312 (E_RNA) where: Base-Base interactions energy: -226.468 where: short stacking energy: -86.805 Base-Backbone interact. energy: -0.035 local terms energy: -103.101747 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -25.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -305.411185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.411185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.411185 (E_RNA) where: Base-Base interactions energy: -212.728 where: short stacking energy: -81.260 Base-Backbone interact. energy: -0.133 local terms energy: -92.550736 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -24.472 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: 3, replica: 5 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -329.311392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.311392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.311392 (E_RNA) where: Base-Base interactions energy: -230.101 where: short stacking energy: -91.396 Base-Backbone interact. energy: -0.214 local terms energy: -98.995962 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -25.863 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: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -319.411620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.411620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.411620 (E_RNA) where: Base-Base interactions energy: -221.889 where: short stacking energy: -93.286 Base-Backbone interact. energy: -0.557 local terms energy: -96.964799 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -24.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -292.864004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.864004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.864004 (E_RNA) where: Base-Base interactions energy: -212.928 where: short stacking energy: -89.591 Base-Backbone interact. energy: -0.013 local terms energy: -79.922316 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -11.070 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -22.777 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: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -299.134802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.134802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.134802 (E_RNA) where: Base-Base interactions energy: -208.483 where: short stacking energy: -81.855 Base-Backbone interact. energy: -0.127 local terms energy: -90.525267 where: bonds (distance) C4'-P energy: -11.801 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -24.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -302.186850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.186850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.186850 (E_RNA) where: Base-Base interactions energy: -217.036 where: short stacking energy: -93.808 Base-Backbone interact. energy: -0.762 local terms energy: -84.388788 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -19.024 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -26.536 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: 209 Temperature: 1.250000 Total energy: -265.141649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.141649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.141649 (E_RNA) where: Base-Base interactions energy: -183.433 where: short stacking energy: -72.564 Base-Backbone interact. energy: 1.137 local terms energy: -82.845237 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -14.659 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -17.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -256.155082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.155082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.155082 (E_RNA) where: Base-Base interactions energy: -182.001 where: short stacking energy: -72.181 Base-Backbone interact. energy: -0.166 local terms energy: -73.988017 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -13.051 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -15.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -98.190674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.190674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.190674 (E_RNA) where: Base-Base interactions energy: -39.426 where: short stacking energy: -31.068 Base-Backbone interact. energy: -0.620 local terms energy: -58.144972 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -10.675 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: -1.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -325.042018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.042018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.042018 (E_RNA) where: Base-Base interactions energy: -226.334 where: short stacking energy: -96.575 Base-Backbone interact. energy: -0.108 local terms energy: -98.599712 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -27.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -324.737974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.737974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.737974 (E_RNA) where: Base-Base interactions energy: -229.002 where: short stacking energy: -91.327 Base-Backbone interact. energy: -0.087 local terms energy: -95.648562 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -24.863 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: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -326.405555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.405555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.405555 (E_RNA) where: Base-Base interactions energy: -228.101 where: short stacking energy: -94.621 Base-Backbone interact. energy: -0.008 local terms energy: -98.297040 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -28.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -324.836545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.836545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.836545 (E_RNA) where: Base-Base interactions energy: -225.242 where: short stacking energy: -87.707 Base-Backbone interact. energy: -0.076 local terms energy: -99.518208 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -28.379 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: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -314.159951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.159951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.159951 (E_RNA) where: Base-Base interactions energy: -214.993 where: short stacking energy: -95.547 Base-Backbone interact. energy: -0.337 local terms energy: -98.829825 where: bonds (distance) C4'-P energy: -10.318 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -28.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -290.611033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.611033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.611033 (E_RNA) where: Base-Base interactions energy: -207.034 where: short stacking energy: -81.011 Base-Backbone interact. energy: 0.064 local terms energy: -83.641446 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: -21.803 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: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -298.841736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.841736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.841736 (E_RNA) where: Base-Base interactions energy: -204.760 where: short stacking energy: -84.945 Base-Backbone interact. energy: -0.096 local terms energy: -93.985835 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -26.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -265.294919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.294919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.294919 (E_RNA) where: Base-Base interactions energy: -184.554 where: short stacking energy: -74.766 Base-Backbone interact. energy: -0.355 local terms energy: -80.385832 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -10.087 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -18.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -225.220961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.220961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.220961 (E_RNA) where: Base-Base interactions energy: -145.293 where: short stacking energy: -61.624 Base-Backbone interact. energy: -0.043 local terms energy: -79.885406 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: -14.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -89.797314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.797314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.797314 (E_RNA) where: Base-Base interactions energy: -42.498 where: short stacking energy: -30.140 Base-Backbone interact. energy: -0.939 local terms energy: -46.360187 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -14.449 flat angles C4'-P-C4' energy: -10.445 flat angles P-C4'-P energy: -8.856 tors. eta vs tors. theta energy: 4.286 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: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -324.677515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.677515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.677515 (E_RNA) where: Base-Base interactions energy: -226.554 where: short stacking energy: -90.640 Base-Backbone interact. energy: -0.161 local terms energy: -97.962783 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -25.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -330.288124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.288124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.288124 (E_RNA) where: Base-Base interactions energy: -227.309 where: short stacking energy: -97.745 Base-Backbone interact. energy: -0.001 local terms energy: -102.977984 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -17.404 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -29.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -320.225099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.225099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.225099 (E_RNA) where: Base-Base interactions energy: -231.928 where: short stacking energy: -94.712 Base-Backbone interact. energy: -0.491 local terms energy: -87.805681 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -24.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -318.493408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.493408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.493408 (E_RNA) where: Base-Base interactions energy: -223.314 where: short stacking energy: -94.152 Base-Backbone interact. energy: -0.001 local terms energy: -95.179032 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -27.883 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: 1 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -305.701641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.701641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.701641 (E_RNA) where: Base-Base interactions energy: -212.209 where: short stacking energy: -90.205 Base-Backbone interact. energy: 0.124 local terms energy: -93.616741 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -27.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -308.301289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.301289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.301289 (E_RNA) where: Base-Base interactions energy: -217.318 where: short stacking energy: -85.261 Base-Backbone interact. energy: -0.437 local terms energy: -90.546548 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -21.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -297.972227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.972227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.972227 (E_RNA) where: Base-Base interactions energy: -202.421 where: short stacking energy: -91.828 Base-Backbone interact. energy: -0.449 local terms energy: -95.102296 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -24.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -289.986433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.986433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.986433 (E_RNA) where: Base-Base interactions energy: -203.656 where: short stacking energy: -83.826 Base-Backbone interact. energy: -0.854 local terms energy: -85.476564 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -12.789 flat angles C4'-P-C4' energy: -16.583 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -26.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -208.504325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.504325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.504325 (E_RNA) where: Base-Base interactions energy: -128.875 where: short stacking energy: -56.466 Base-Backbone interact. energy: -0.039 local terms energy: -79.590550 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -14.836 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -12.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -87.389054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.389054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.389054 (E_RNA) where: Base-Base interactions energy: -25.863 where: short stacking energy: -25.863 Base-Backbone interact. energy: 0.944 local terms energy: -62.470548 where: bonds (distance) C4'-P energy: -11.033 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -3.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -327.515247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.515247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.515247 (E_RNA) where: Base-Base interactions energy: -229.176 where: short stacking energy: -89.167 Base-Backbone interact. energy: -0.205 local terms energy: -98.135039 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -18.383 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -24.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -332.771892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.771892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.771892 (E_RNA) where: Base-Base interactions energy: -232.600 where: short stacking energy: -92.889 Base-Backbone interact. energy: -0.486 local terms energy: -99.685566 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -27.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -327.438207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.438207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.438207 (E_RNA) where: Base-Base interactions energy: -231.756 where: short stacking energy: -96.748 Base-Backbone interact. energy: -0.005 local terms energy: -95.678031 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -27.337 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: 212 Temperature: 1.050000 Total energy: -324.614506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.614506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.614506 (E_RNA) where: Base-Base interactions energy: -219.226 where: short stacking energy: -98.627 Base-Backbone interact. energy: -0.004 local terms energy: -105.384948 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -16.972 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -29.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -304.481455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.481455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.481455 (E_RNA) where: Base-Base interactions energy: -217.100 where: short stacking energy: -81.340 Base-Backbone interact. energy: -0.374 local terms energy: -87.007276 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -22.522 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -17.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -294.586915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.586915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.586915 (E_RNA) where: Base-Base interactions energy: -204.045 where: short stacking energy: -89.362 Base-Backbone interact. energy: -0.358 local terms energy: -90.183644 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -12.996 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: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -285.590440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.590440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.590440 (E_RNA) where: Base-Base interactions energy: -205.311 where: short stacking energy: -78.723 Base-Backbone interact. energy: -0.095 local terms energy: -80.184422 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -9.431 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -17.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -279.864410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.864410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.864410 (E_RNA) where: Base-Base interactions energy: -188.412 where: short stacking energy: -73.941 Base-Backbone interact. energy: -0.186 local terms energy: -91.266815 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -15.160 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: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -231.999368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.999368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.999368 (E_RNA) where: Base-Base interactions energy: -156.709 where: short stacking energy: -66.382 Base-Backbone interact. energy: -0.752 local terms energy: -74.537646 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -14.507 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -14.198 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: 6 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -93.364316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.364316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.364316 (E_RNA) where: Base-Base interactions energy: -32.307 where: short stacking energy: -28.832 Base-Backbone interact. energy: -0.512 local terms energy: -60.546004 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -14.893 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -1.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -338.471110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.471110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.471110 (E_RNA) where: Base-Base interactions energy: -235.250 where: short stacking energy: -90.193 Base-Backbone interact. energy: -0.226 local terms energy: -102.995516 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -28.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -329.558625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.558625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.558625 (E_RNA) where: Base-Base interactions energy: -227.241 where: short stacking energy: -88.750 Base-Backbone interact. energy: -0.325 local terms energy: -101.992080 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -28.418 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: 8 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -327.242307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.242307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.242307 (E_RNA) where: Base-Base interactions energy: -228.902 where: short stacking energy: -96.975 Base-Backbone interact. energy: -0.005 local terms energy: -98.335176 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -18.252 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -27.715 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: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -311.910085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.910085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.910085 (E_RNA) where: Base-Base interactions energy: -217.902 where: short stacking energy: -89.755 Base-Backbone interact. energy: -0.060 local terms energy: -93.947566 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -24.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -305.259634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.259634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.259634 (E_RNA) where: Base-Base interactions energy: -214.119 where: short stacking energy: -95.411 Base-Backbone interact. energy: -0.004 local terms energy: -91.136900 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -27.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -297.417455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.417455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.417455 (E_RNA) where: Base-Base interactions energy: -209.767 where: short stacking energy: -89.545 Base-Backbone interact. energy: -0.301 local terms energy: -87.350146 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -25.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -284.097339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.097339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.097339 (E_RNA) where: Base-Base interactions energy: -198.000 where: short stacking energy: -80.713 Base-Backbone interact. energy: -0.757 local terms energy: -85.340018 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -20.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -274.563761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.563761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.563761 (E_RNA) where: Base-Base interactions energy: -186.259 where: short stacking energy: -81.262 Base-Backbone interact. energy: -0.060 local terms energy: -88.243935 where: bonds (distance) C4'-P energy: -13.430 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -22.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -287.118974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.118974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.118974 (E_RNA) where: Base-Base interactions energy: -202.498 where: short stacking energy: -83.593 Base-Backbone interact. energy: -0.043 local terms energy: -84.577799 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -11.536 flat angles C4'-P-C4' energy: -19.411 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -23.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -90.324152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.324152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.324152 (E_RNA) where: Base-Base interactions energy: -41.646 where: short stacking energy: -32.968 Base-Backbone interact. energy: -0.954 local terms energy: -47.724195 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -11.898 flat angles C4'-P-C4' energy: -14.107 flat angles P-C4'-P energy: -6.826 tors. eta vs tors. theta energy: -0.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -338.821822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.821822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.821822 (E_RNA) where: Base-Base interactions energy: -236.806 where: short stacking energy: -90.476 Base-Backbone interact. energy: -0.423 local terms energy: -101.592565 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -27.561 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: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -321.690126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.690126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.690126 (E_RNA) where: Base-Base interactions energy: -230.375 where: short stacking energy: -98.251 Base-Backbone interact. energy: -0.007 local terms energy: -91.308184 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -26.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -326.960376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.960376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.960376 (E_RNA) where: Base-Base interactions energy: -229.371 where: short stacking energy: -90.456 Base-Backbone interact. energy: -0.183 local terms energy: -97.406715 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -19.100 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -26.479 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: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -312.326766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.326766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.326766 (E_RNA) where: Base-Base interactions energy: -218.617 where: short stacking energy: -89.220 Base-Backbone interact. energy: -0.020 local terms energy: -93.689771 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -25.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -310.489559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.489559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.489559 (E_RNA) where: Base-Base interactions energy: -228.606 where: short stacking energy: -84.160 Base-Backbone interact. energy: -0.021 local terms energy: -81.862077 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -12.664 flat angles C4'-P-C4' energy: -19.151 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -22.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -299.014117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.014117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.014117 (E_RNA) where: Base-Base interactions energy: -212.592 where: short stacking energy: -83.384 Base-Backbone interact. energy: -0.069 local terms energy: -86.353083 where: bonds (distance) C4'-P energy: -11.419 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -27.289 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: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -273.304706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.304706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.304706 (E_RNA) where: Base-Base interactions energy: -193.877 where: short stacking energy: -76.230 Base-Backbone interact. energy: -0.713 local terms energy: -78.715173 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -11.216 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -22.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -288.729609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.729609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.729609 (E_RNA) where: Base-Base interactions energy: -200.809 where: short stacking energy: -83.403 Base-Backbone interact. energy: -1.175 local terms energy: -86.745197 where: bonds (distance) C4'-P energy: -16.115 bonds (distance) P-C4' energy: -12.290 flat angles C4'-P-C4' energy: -21.279 flat angles P-C4'-P energy: -14.168 tors. eta vs tors. theta energy: -22.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -282.351240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.351240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.351240 (E_RNA) where: Base-Base interactions energy: -193.390 where: short stacking energy: -75.735 Base-Backbone interact. energy: -0.020 local terms energy: -88.942140 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -20.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -99.230879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.230879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.230879 (E_RNA) where: Base-Base interactions energy: -51.859 where: short stacking energy: -41.953 Base-Backbone interact. energy: 1.821 local terms energy: -49.192685 where: bonds (distance) C4'-P energy: -11.288 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -14.616 flat angles P-C4'-P energy: -5.977 tors. eta vs tors. theta energy: -2.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -333.881065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.881065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.881065 (E_RNA) where: Base-Base interactions energy: -241.823 where: short stacking energy: -92.284 Base-Backbone interact. energy: -0.206 local terms energy: -91.851766 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -25.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -322.478036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.478036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.478036 (E_RNA) where: Base-Base interactions energy: -228.171 where: short stacking energy: -90.167 Base-Backbone interact. energy: 0.591 local terms energy: -94.897815 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -24.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -317.167082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.167082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.167082 (E_RNA) where: Base-Base interactions energy: -230.118 where: short stacking energy: -95.668 Base-Backbone interact. energy: -0.070 local terms energy: -86.978797 where: bonds (distance) C4'-P energy: -11.094 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -26.671 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: 4, replica: 4 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -320.076731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.076731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.076731 (E_RNA) where: Base-Base interactions energy: -226.705 where: short stacking energy: -96.788 Base-Backbone interact. energy: -0.007 local terms energy: -93.364456 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -27.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -305.047199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.047199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.047199 (E_RNA) where: Base-Base interactions energy: -216.874 where: short stacking energy: -89.581 Base-Backbone interact. energy: -0.227 local terms energy: -87.946655 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -24.090 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: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -302.488675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.488675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.488675 (E_RNA) where: Base-Base interactions energy: -207.530 where: short stacking energy: -92.339 Base-Backbone interact. energy: -0.038 local terms energy: -94.920700 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -27.999 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: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -299.935196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.935196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.935196 (E_RNA) where: Base-Base interactions energy: -210.586 where: short stacking energy: -92.999 Base-Backbone interact. energy: -0.406 local terms energy: -88.943407 where: bonds (distance) C4'-P energy: -13.055 bonds (distance) P-C4' energy: -12.704 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -29.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -284.900866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.900866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.900866 (E_RNA) where: Base-Base interactions energy: -192.492 where: short stacking energy: -95.347 Base-Backbone interact. energy: -0.027 local terms energy: -92.382151 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -10.671 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -26.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -279.517930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.517930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.517930 (E_RNA) where: Base-Base interactions energy: -192.564 where: short stacking energy: -75.782 Base-Backbone interact. energy: -0.203 local terms energy: -86.750995 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -21.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -95.512717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.512717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.512717 (E_RNA) where: Base-Base interactions energy: -34.446 where: short stacking energy: -34.446 Base-Backbone interact. energy: 0.701 local terms energy: -61.767877 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -13.651 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -4.240 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: 1, replica: 10 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -328.301185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.301185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.301185 (E_RNA) where: Base-Base interactions energy: -233.200 where: short stacking energy: -89.806 Base-Backbone interact. energy: -0.114 local terms energy: -94.986947 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -9.516 tors. eta vs tors. theta energy: -27.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -324.696794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.696794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.696794 (E_RNA) where: Base-Base interactions energy: -223.341 where: short stacking energy: -94.829 Base-Backbone interact. energy: -0.033 local terms energy: -101.323646 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -27.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -326.183187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.183187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.183187 (E_RNA) where: Base-Base interactions energy: -237.505 where: short stacking energy: -94.151 Base-Backbone interact. energy: -0.026 local terms energy: -88.652920 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -23.339 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: 216 Temperature: 1.050000 Total energy: -316.993106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.993106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.993106 (E_RNA) where: Base-Base interactions energy: -224.336 where: short stacking energy: -86.787 Base-Backbone interact. energy: -0.113 local terms energy: -92.544768 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -15.552 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -21.685 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: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -320.522538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.522538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.522538 (E_RNA) where: Base-Base interactions energy: -225.093 where: short stacking energy: -84.028 Base-Backbone interact. energy: -0.664 local terms energy: -94.765693 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -22.003 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -24.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -303.377122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.377122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.377122 (E_RNA) where: Base-Base interactions energy: -206.839 where: short stacking energy: -89.377 Base-Backbone interact. energy: -0.003 local terms energy: -96.535446 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -25.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -284.069868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.069868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.069868 (E_RNA) where: Base-Base interactions energy: -197.169 where: short stacking energy: -86.602 Base-Backbone interact. energy: -0.498 local terms energy: -86.403214 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -13.796 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -23.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -281.405412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.405412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.405412 (E_RNA) where: Base-Base interactions energy: -199.916 where: short stacking energy: -77.678 Base-Backbone interact. energy: 0.735 local terms energy: -82.223945 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: -18.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -290.089838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.089838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.089838 (E_RNA) where: Base-Base interactions energy: -201.912 where: short stacking energy: -88.015 Base-Backbone interact. energy: -0.033 local terms energy: -88.144838 where: bonds (distance) C4'-P energy: -11.458 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -25.454 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: 6 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -114.412649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.412649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.412649 (E_RNA) where: Base-Base interactions energy: -64.487 where: short stacking energy: -36.581 Base-Backbone interact. energy: -1.173 local terms energy: -48.752406 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -6.908 flat angles P-C4'-P energy: -4.381 tors. eta vs tors. theta energy: 0.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -335.619887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.619887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.619887 (E_RNA) where: Base-Base interactions energy: -240.852 where: short stacking energy: -88.525 Base-Backbone interact. energy: -1.937 local terms energy: -92.830885 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -18.879 flat angles P-C4'-P energy: -14.019 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: 2, replica: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -325.331041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.331041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.331041 (E_RNA) where: Base-Base interactions energy: -226.469 where: short stacking energy: -94.830 Base-Backbone interact. energy: -0.897 local terms energy: -97.964542 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -26.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -318.715551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.715551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.715551 (E_RNA) where: Base-Base interactions energy: -219.822 where: short stacking energy: -93.020 Base-Backbone interact. energy: -0.026 local terms energy: -98.867566 where: bonds (distance) C4'-P energy: -13.393 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -21.817 flat angles P-C4'-P energy: -16.356 tors. eta vs tors. theta energy: -26.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -313.535506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.535506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.535506 (E_RNA) where: Base-Base interactions energy: -213.833 where: short stacking energy: -94.540 Base-Backbone interact. energy: -0.305 local terms energy: -99.397022 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -19.899 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -30.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -300.799787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.799787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.799787 (E_RNA) where: Base-Base interactions energy: -212.656 where: short stacking energy: -93.369 Base-Backbone interact. energy: -0.245 local terms energy: -87.898685 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: -26.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -311.801527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.801527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.801527 (E_RNA) where: Base-Base interactions energy: -214.513 where: short stacking energy: -84.291 Base-Backbone interact. energy: -0.009 local terms energy: -97.279939 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -28.170 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: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -284.937524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.937524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.937524 (E_RNA) where: Base-Base interactions energy: -199.303 where: short stacking energy: -80.384 Base-Backbone interact. energy: -0.377 local terms energy: -85.257825 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -19.213 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -17.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -288.014692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.014692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.014692 (E_RNA) where: Base-Base interactions energy: -200.012 where: short stacking energy: -76.351 Base-Backbone interact. energy: -0.136 local terms energy: -87.866770 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -21.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -268.440176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.440176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.440176 (E_RNA) where: Base-Base interactions energy: -191.587 where: short stacking energy: -80.233 Base-Backbone interact. energy: -0.644 local terms energy: -76.209798 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -12.092 flat angles C4'-P-C4' energy: -12.550 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -23.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -139.679742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.679742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.679742 (E_RNA) where: Base-Base interactions energy: -77.305 where: short stacking energy: -29.642 Base-Backbone interact. energy: -0.728 local terms energy: -61.646868 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -17.118 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -0.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -333.669121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.669121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.669121 (E_RNA) where: Base-Base interactions energy: -228.388 where: short stacking energy: -92.460 Base-Backbone interact. energy: -0.394 local terms energy: -104.886998 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -27.612 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: 10 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -330.983817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.983817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.983817 (E_RNA) where: Base-Base interactions energy: -237.543 where: short stacking energy: -90.832 Base-Backbone interact. energy: -0.391 local terms energy: -93.049132 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -20.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -317.395673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.395673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.395673 (E_RNA) where: Base-Base interactions energy: -225.555 where: short stacking energy: -99.146 Base-Backbone interact. energy: -0.010 local terms energy: -91.830942 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -28.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -307.884646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.884646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.884646 (E_RNA) where: Base-Base interactions energy: -212.530 where: short stacking energy: -84.508 Base-Backbone interact. energy: -0.219 local terms energy: -95.135395 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -25.391 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: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -308.051836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.051836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.051836 (E_RNA) where: Base-Base interactions energy: -219.709 where: short stacking energy: -87.900 Base-Backbone interact. energy: -0.433 local terms energy: -87.909808 where: bonds (distance) C4'-P energy: -11.126 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -22.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -279.841692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.841692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.841692 (E_RNA) where: Base-Base interactions energy: -188.204 where: short stacking energy: -73.788 Base-Backbone interact. energy: -0.176 local terms energy: -91.462394 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -20.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -295.235387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.235387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.235387 (E_RNA) where: Base-Base interactions energy: -192.812 where: short stacking energy: -80.700 Base-Backbone interact. energy: -0.133 local terms energy: -102.290742 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -26.321 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: 3 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -294.047858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.047858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.047858 (E_RNA) where: Base-Base interactions energy: -212.406 where: short stacking energy: -79.635 Base-Backbone interact. energy: 0.231 local terms energy: -81.872099 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -9.082 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -25.548 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: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -279.440920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.440920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.440920 (E_RNA) where: Base-Base interactions energy: -193.772 where: short stacking energy: -70.343 Base-Backbone interact. energy: -0.183 local terms energy: -85.486252 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -22.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -192.301981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.301981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.301981 (E_RNA) where: Base-Base interactions energy: -126.529 where: short stacking energy: -60.193 Base-Backbone interact. energy: 1.742 local terms energy: -67.514552 where: bonds (distance) C4'-P energy: -13.511 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -15.570 flat angles P-C4'-P energy: -7.548 tors. eta vs tors. theta energy: -10.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -329.796128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.796128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.796128 (E_RNA) where: Base-Base interactions energy: -232.709 where: short stacking energy: -90.600 Base-Backbone interact. energy: -0.204 local terms energy: -96.883405 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -22.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -326.257991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.257991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.257991 (E_RNA) where: Base-Base interactions energy: -229.358 where: short stacking energy: -104.296 Base-Backbone interact. energy: -0.023 local terms energy: -96.877573 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -18.883 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -28.209 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: 3, replica: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -313.500989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.500989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.500989 (E_RNA) where: Base-Base interactions energy: -230.425 where: short stacking energy: -85.207 Base-Backbone interact. energy: -1.058 local terms energy: -82.018010 where: bonds (distance) C4'-P energy: -11.971 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -22.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -307.940647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.940647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.940647 (E_RNA) where: Base-Base interactions energy: -217.706 where: short stacking energy: -86.968 Base-Backbone interact. energy: -0.868 local terms energy: -89.366807 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -19.154 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: 5, replica: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -310.740663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.740663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.740663 (E_RNA) where: Base-Base interactions energy: -214.606 where: short stacking energy: -95.630 Base-Backbone interact. energy: -2.778 local terms energy: -93.356311 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -28.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -296.395998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.395998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.395998 (E_RNA) where: Base-Base interactions energy: -211.204 where: short stacking energy: -85.285 Base-Backbone interact. energy: -0.378 local terms energy: -84.814887 where: bonds (distance) C4'-P energy: -11.913 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -23.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -297.716519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.716519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.716519 (E_RNA) where: Base-Base interactions energy: -209.444 where: short stacking energy: -85.889 Base-Backbone interact. energy: -0.134 local terms energy: -88.138174 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -26.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -276.479076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.479076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.479076 (E_RNA) where: Base-Base interactions energy: -200.164 where: short stacking energy: -79.915 Base-Backbone interact. energy: 0.062 local terms energy: -76.377752 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -13.888 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -22.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -286.627217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.627217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.627217 (E_RNA) where: Base-Base interactions energy: -206.529 where: short stacking energy: -88.164 Base-Backbone interact. energy: -0.004 local terms energy: -80.094782 where: bonds (distance) C4'-P energy: -11.725 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -24.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -218.125451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.125451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.125451 (E_RNA) where: Base-Base interactions energy: -146.724 where: short stacking energy: -59.914 Base-Backbone interact. energy: 2.290 local terms energy: -73.691193 where: bonds (distance) C4'-P energy: -11.846 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -16.694 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -14.090 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: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -328.580047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.580047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.580047 (E_RNA) where: Base-Base interactions energy: -229.467 where: short stacking energy: -93.243 Base-Backbone interact. energy: -1.064 local terms energy: -98.049401 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -24.614 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: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -333.311329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.311329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.311329 (E_RNA) where: Base-Base interactions energy: -225.357 where: short stacking energy: -100.207 Base-Backbone interact. energy: -0.008 local terms energy: -107.945757 where: bonds (distance) C4'-P energy: -19.325 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -30.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -317.472722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.472722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.472722 (E_RNA) where: Base-Base interactions energy: -223.500 where: short stacking energy: -89.416 Base-Backbone interact. energy: -0.011 local terms energy: -93.961562 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -22.040 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: 4, replica: 10 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -319.935335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.935335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.935335 (E_RNA) where: Base-Base interactions energy: -229.802 where: short stacking energy: -91.441 Base-Backbone interact. energy: -0.077 local terms energy: -90.056254 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -24.614 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: 220 Temperature: 1.100000 Total energy: -306.180948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.180948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.180948 (E_RNA) where: Base-Base interactions energy: -213.664 where: short stacking energy: -97.633 Base-Backbone interact. energy: -0.004 local terms energy: -92.512990 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -13.419 tors. eta vs tors. theta energy: -26.174 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: 220 Temperature: 1.150000 Total energy: -276.530605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.530605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.530605 (E_RNA) where: Base-Base interactions energy: -192.059 where: short stacking energy: -83.576 Base-Backbone interact. energy: -0.073 local terms energy: -84.398199 where: bonds (distance) C4'-P energy: -13.176 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -20.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -294.612645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.612645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.612645 (E_RNA) where: Base-Base interactions energy: -206.202 where: short stacking energy: -84.184 Base-Backbone interact. energy: -0.111 local terms energy: -88.299681 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -11.794 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -25.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -270.415562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.415562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.415562 (E_RNA) where: Base-Base interactions energy: -178.041 where: short stacking energy: -75.628 Base-Backbone interact. energy: 0.674 local terms energy: -93.048359 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -23.114 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: 3 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -266.666609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.666609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.666609 (E_RNA) where: Base-Base interactions energy: -185.659 where: short stacking energy: -72.590 Base-Backbone interact. energy: 0.240 local terms energy: -81.247852 where: bonds (distance) C4'-P energy: -16.377 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -15.165 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -16.085 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: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -228.797563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.797563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.797563 (E_RNA) where: Base-Base interactions energy: -159.079 where: short stacking energy: -78.802 Base-Backbone interact. energy: 0.860 local terms energy: -70.579502 where: bonds (distance) C4'-P energy: -11.409 bonds (distance) P-C4' energy: -14.277 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -18.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -334.872230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.872230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.872230 (E_RNA) where: Base-Base interactions energy: -234.328 where: short stacking energy: -96.378 Base-Backbone interact. energy: -1.048 local terms energy: -99.495763 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -17.025 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -28.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -316.966761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.966761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.966761 (E_RNA) where: Base-Base interactions energy: -223.444 where: short stacking energy: -90.993 Base-Backbone interact. energy: -0.143 local terms energy: -93.379578 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -27.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -320.796264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.796264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.796264 (E_RNA) where: Base-Base interactions energy: -226.217 where: short stacking energy: -83.808 Base-Backbone interact. energy: 0.063 local terms energy: -94.641782 where: bonds (distance) C4'-P energy: -13.712 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -19.132 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -24.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -312.901540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.901540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.901540 (E_RNA) where: Base-Base interactions energy: -222.893 where: short stacking energy: -89.358 Base-Backbone interact. energy: -0.611 local terms energy: -89.398089 where: bonds (distance) C4'-P energy: -15.556 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -21.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -303.692446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.692446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.692446 (E_RNA) where: Base-Base interactions energy: -217.669 where: short stacking energy: -87.327 Base-Backbone interact. energy: -0.244 local terms energy: -85.779491 where: bonds (distance) C4'-P energy: -11.947 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -24.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -272.954098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.954098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.954098 (E_RNA) where: Base-Base interactions energy: -189.387 where: short stacking energy: -82.583 Base-Backbone interact. energy: -0.283 local terms energy: -83.283873 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -12.997 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -22.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -289.855844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.855844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.855844 (E_RNA) where: Base-Base interactions energy: -198.426 where: short stacking energy: -77.977 Base-Backbone interact. energy: -0.067 local terms energy: -91.363129 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -22.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -261.070231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.070231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.070231 (E_RNA) where: Base-Base interactions energy: -193.491 where: short stacking energy: -80.663 Base-Backbone interact. energy: 1.673 local terms energy: -69.252741 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -8.108 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: -19.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -228.326162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.326162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.326162 (E_RNA) where: Base-Base interactions energy: -157.888 where: short stacking energy: -65.443 Base-Backbone interact. energy: -0.372 local terms energy: -70.066074 where: bonds (distance) C4'-P energy: -9.074 bonds (distance) P-C4' energy: -13.692 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -16.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -186.876216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.876216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.876216 (E_RNA) where: Base-Base interactions energy: -117.087 where: short stacking energy: -53.286 Base-Backbone interact. energy: -0.059 local terms energy: -69.729962 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -13.668 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -12.748 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: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -330.291061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.291061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.291061 (E_RNA) where: Base-Base interactions energy: -225.890 where: short stacking energy: -95.986 Base-Backbone interact. energy: -0.143 local terms energy: -104.257848 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -26.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -327.945915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.945915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.945915 (E_RNA) where: Base-Base interactions energy: -228.914 where: short stacking energy: -100.864 Base-Backbone interact. energy: -0.247 local terms energy: -98.784245 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -27.354 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: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -317.687480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.687480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.687480 (E_RNA) where: Base-Base interactions energy: -229.102 where: short stacking energy: -88.407 Base-Backbone interact. energy: 0.626 local terms energy: -89.211780 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -22.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -313.211153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.211153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.211153 (E_RNA) where: Base-Base interactions energy: -213.727 where: short stacking energy: -90.452 Base-Backbone interact. energy: -0.232 local terms energy: -99.252196 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -17.075 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -29.135 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: 10 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -291.353772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.353772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.353772 (E_RNA) where: Base-Base interactions energy: -201.983 where: short stacking energy: -90.578 Base-Backbone interact. energy: -0.377 local terms energy: -88.993867 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -13.600 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -25.921 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: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -289.333636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.333636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.333636 (E_RNA) where: Base-Base interactions energy: -199.441 where: short stacking energy: -82.274 Base-Backbone interact. energy: -0.594 local terms energy: -89.298972 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -20.190 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -26.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -303.492768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.492768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.492768 (E_RNA) where: Base-Base interactions energy: -217.649 where: short stacking energy: -87.022 Base-Backbone interact. energy: -0.231 local terms energy: -85.611888 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -11.158 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -24.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -270.419634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.419634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.419634 (E_RNA) where: Base-Base interactions energy: -188.933 where: short stacking energy: -70.750 Base-Backbone interact. energy: 0.075 local terms energy: -81.561575 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -19.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -233.516095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.516095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.516095 (E_RNA) where: Base-Base interactions energy: -155.528 where: short stacking energy: -68.612 Base-Backbone interact. energy: -0.116 local terms energy: -77.872038 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -14.718 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -13.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -201.718714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.718714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.718714 (E_RNA) where: Base-Base interactions energy: -128.592 where: short stacking energy: -56.027 Base-Backbone interact. energy: -0.088 local terms energy: -73.038515 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -14.940 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -13.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -330.501243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.501243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.501243 (E_RNA) where: Base-Base interactions energy: -228.566 where: short stacking energy: -93.122 Base-Backbone interact. energy: -2.334 local terms energy: -99.601525 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -18.862 flat angles P-C4'-P energy: -13.131 tors. eta vs tors. theta energy: -26.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -327.634825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.634825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.634825 (E_RNA) where: Base-Base interactions energy: -232.376 where: short stacking energy: -92.579 Base-Backbone interact. energy: 2.534 local terms energy: -97.793131 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -26.460 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: 4 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -319.507853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.507853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.507853 (E_RNA) where: Base-Base interactions energy: -226.774 where: short stacking energy: -90.980 Base-Backbone interact. energy: -0.345 local terms energy: -92.388028 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -22.631 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: 10 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -308.822783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.822783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.822783 (E_RNA) where: Base-Base interactions energy: -209.565 where: short stacking energy: -86.340 Base-Backbone interact. energy: -0.114 local terms energy: -99.143223 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -19.476 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -29.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -314.569490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.569490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.569490 (E_RNA) where: Base-Base interactions energy: -217.511 where: short stacking energy: -88.365 Base-Backbone interact. energy: -0.001 local terms energy: -97.057702 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -27.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -285.835015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.835015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.835015 (E_RNA) where: Base-Base interactions energy: -196.371 where: short stacking energy: -85.367 Base-Backbone interact. energy: -0.002 local terms energy: -89.462621 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -11.779 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -15.489 tors. eta vs tors. theta energy: -27.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -289.823693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.823693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.823693 (E_RNA) where: Base-Base interactions energy: -203.536 where: short stacking energy: -83.928 Base-Backbone interact. energy: -0.094 local terms energy: -86.193521 where: bonds (distance) C4'-P energy: -12.882 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -22.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -266.922372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.922372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.922372 (E_RNA) where: Base-Base interactions energy: -182.059 where: short stacking energy: -75.729 Base-Backbone interact. energy: -0.621 local terms energy: -84.242070 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -19.415 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: 223 Temperature: 1.300000 Total energy: -242.354227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.354227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.354227 (E_RNA) where: Base-Base interactions energy: -167.890 where: short stacking energy: -70.574 Base-Backbone interact. energy: -0.572 local terms energy: -73.892669 where: bonds (distance) C4'-P energy: -10.672 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -17.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -191.759083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.759083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.759083 (E_RNA) where: Base-Base interactions energy: -123.235 where: short stacking energy: -48.030 Base-Backbone interact. energy: -0.153 local terms energy: -68.371596 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -13.419 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -6.106 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: 1, replica: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -332.325929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.325929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.325929 (E_RNA) where: Base-Base interactions energy: -227.576 where: short stacking energy: -97.778 Base-Backbone interact. energy: -0.010 local terms energy: -104.739817 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -31.055 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: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -329.374284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.374284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.374284 (E_RNA) where: Base-Base interactions energy: -230.743 where: short stacking energy: -98.804 Base-Backbone interact. energy: -0.291 local terms energy: -98.340563 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -27.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -312.726532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.726532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.726532 (E_RNA) where: Base-Base interactions energy: -223.293 where: short stacking energy: -84.277 Base-Backbone interact. energy: -0.292 local terms energy: -89.140767 where: bonds (distance) C4'-P energy: -8.478 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -16.261 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -26.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -315.650426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.650426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.650426 (E_RNA) where: Base-Base interactions energy: -224.392 where: short stacking energy: -94.129 Base-Backbone interact. energy: -0.394 local terms energy: -90.863788 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -26.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -299.516925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.516925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.516925 (E_RNA) where: Base-Base interactions energy: -207.141 where: short stacking energy: -87.653 Base-Backbone interact. energy: -0.321 local terms energy: -92.055221 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -25.987 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: 6, replica: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -312.019828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.019828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.019828 (E_RNA) where: Base-Base interactions energy: -220.888 where: short stacking energy: -87.701 Base-Backbone interact. energy: -0.006 local terms energy: -91.125856 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -24.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -290.702365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.702365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.702365 (E_RNA) where: Base-Base interactions energy: -197.650 where: short stacking energy: -83.049 Base-Backbone interact. energy: -0.314 local terms energy: -92.738129 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -15.023 flat angles C4'-P-C4' energy: -19.473 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -27.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -241.480471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.480471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.480471 (E_RNA) where: Base-Base interactions energy: -152.759 where: short stacking energy: -69.423 Base-Backbone interact. energy: -1.176 local terms energy: -87.545915 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -19.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -247.851780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.851780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.851780 (E_RNA) where: Base-Base interactions energy: -159.889 where: short stacking energy: -67.558 Base-Backbone interact. energy: -0.103 local terms energy: -87.860374 where: bonds (distance) C4'-P energy: -17.845 bonds (distance) P-C4' energy: -17.377 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -16.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -192.200918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.200918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.200918 (E_RNA) where: Base-Base interactions energy: -118.559 where: short stacking energy: -58.903 Base-Backbone interact. energy: -0.114 local terms energy: -73.528652 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -13.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -333.271777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.271777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.271777 (E_RNA) where: Base-Base interactions energy: -229.981 where: short stacking energy: -93.394 Base-Backbone interact. energy: -0.000 local terms energy: -103.290739 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -27.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -334.438085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.438085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.438085 (E_RNA) where: Base-Base interactions energy: -236.097 where: short stacking energy: -101.690 Base-Backbone interact. energy: -0.071 local terms energy: -98.270482 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -19.801 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -28.835 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: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -317.432454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.432454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.432454 (E_RNA) where: Base-Base interactions energy: -220.416 where: short stacking energy: -93.132 Base-Backbone interact. energy: -0.076 local terms energy: -96.939774 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -25.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -324.303886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.303886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.303886 (E_RNA) where: Base-Base interactions energy: -227.133 where: short stacking energy: -95.084 Base-Backbone interact. energy: -0.387 local terms energy: -96.784785 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -28.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -309.392600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.392600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.392600 (E_RNA) where: Base-Base interactions energy: -215.001 where: short stacking energy: -81.277 Base-Backbone interact. energy: -0.107 local terms energy: -94.285054 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -13.339 tors. eta vs tors. theta energy: -21.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -302.453711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.453711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.453711 (E_RNA) where: Base-Base interactions energy: -210.040 where: short stacking energy: -92.072 Base-Backbone interact. energy: -0.086 local terms energy: -92.328386 where: bonds (distance) C4'-P energy: -9.892 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -28.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -286.021522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.021522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.021522 (E_RNA) where: Base-Base interactions energy: -200.019 where: short stacking energy: -79.749 Base-Backbone interact. energy: -0.073 local terms energy: -85.929425 where: bonds (distance) C4'-P energy: -19.041 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -17.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -269.197894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.197894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.197894 (E_RNA) where: Base-Base interactions energy: -181.859 where: short stacking energy: -77.676 Base-Backbone interact. energy: -1.714 local terms energy: -85.624193 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -17.767 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -18.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -205.553003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.553003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.553003 (E_RNA) where: Base-Base interactions energy: -129.529 where: short stacking energy: -53.434 Base-Backbone interact. energy: -0.192 local terms energy: -75.832169 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -8.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -194.901819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.901819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.901819 (E_RNA) where: Base-Base interactions energy: -123.911 where: short stacking energy: -50.994 Base-Backbone interact. energy: -0.514 local terms energy: -70.476997 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -7.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -333.266696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.266696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.266696 (E_RNA) where: Base-Base interactions energy: -232.072 where: short stacking energy: -98.425 Base-Backbone interact. energy: -0.108 local terms energy: -101.087386 where: bonds (distance) C4'-P energy: -17.370 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -29.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -332.418179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.418179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.418179 (E_RNA) where: Base-Base interactions energy: -232.229 where: short stacking energy: -102.678 Base-Backbone interact. energy: -0.686 local terms energy: -99.502763 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -30.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -321.834662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.834662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.834662 (E_RNA) where: Base-Base interactions energy: -219.135 where: short stacking energy: -95.258 Base-Backbone interact. energy: 0.345 local terms energy: -103.044966 where: bonds (distance) C4'-P energy: -13.686 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -31.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -323.043337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.043337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.043337 (E_RNA) where: Base-Base interactions energy: -219.209 where: short stacking energy: -93.525 Base-Backbone interact. energy: -0.059 local terms energy: -103.774925 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -30.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -313.955084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.955084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.955084 (E_RNA) where: Base-Base interactions energy: -213.368 where: short stacking energy: -91.992 Base-Backbone interact. energy: -0.402 local terms energy: -100.184851 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -27.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -300.254994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.254994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.254994 (E_RNA) where: Base-Base interactions energy: -211.143 where: short stacking energy: -91.189 Base-Backbone interact. energy: -0.093 local terms energy: -89.019194 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -24.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -280.778129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.778129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.778129 (E_RNA) where: Base-Base interactions energy: -202.562 where: short stacking energy: -87.269 Base-Backbone interact. energy: -0.092 local terms energy: -78.124415 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -13.161 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -20.675 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: 3 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -264.344211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.344211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.344211 (E_RNA) where: Base-Base interactions energy: -178.631 where: short stacking energy: -73.514 Base-Backbone interact. energy: -0.220 local terms energy: -85.492910 where: bonds (distance) C4'-P energy: -14.200 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -18.095 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: 9, replica: 6 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -240.654433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.654433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.654433 (E_RNA) where: Base-Base interactions energy: -169.111 where: short stacking energy: -68.365 Base-Backbone interact. energy: -0.425 local terms energy: -71.118408 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -14.118 flat angles C4'-P-C4' energy: -10.563 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -15.110 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: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -200.894134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.894134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.894134 (E_RNA) where: Base-Base interactions energy: -138.803 where: short stacking energy: -67.200 Base-Backbone interact. energy: -0.822 local terms energy: -61.269148 where: bonds (distance) C4'-P energy: -12.412 bonds (distance) P-C4' energy: -12.995 flat angles C4'-P-C4' energy: -14.543 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -11.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -333.730376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.730376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.730376 (E_RNA) where: Base-Base interactions energy: -229.205 where: short stacking energy: -95.588 Base-Backbone interact. energy: -0.020 local terms energy: -104.506014 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -29.687 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: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -329.685665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.685665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.685665 (E_RNA) where: Base-Base interactions energy: -219.343 where: short stacking energy: -94.075 Base-Backbone interact. energy: -2.877 local terms energy: -107.465409 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -29.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -318.795255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.795255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.795255 (E_RNA) where: Base-Base interactions energy: -220.383 where: short stacking energy: -94.545 Base-Backbone interact. energy: -0.003 local terms energy: -98.408721 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -26.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -311.321243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.321243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.321243 (E_RNA) where: Base-Base interactions energy: -213.252 where: short stacking energy: -81.725 Base-Backbone interact. energy: -0.417 local terms energy: -97.652172 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -21.037 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: 4 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -298.201167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.201167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.201167 (E_RNA) where: Base-Base interactions energy: -208.039 where: short stacking energy: -85.807 Base-Backbone interact. energy: -0.127 local terms energy: -90.035243 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -20.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -312.112062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.112062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.112062 (E_RNA) where: Base-Base interactions energy: -209.826 where: short stacking energy: -92.236 Base-Backbone interact. energy: -1.066 local terms energy: -101.219919 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -24.916 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: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -287.663624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.663624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.663624 (E_RNA) where: Base-Base interactions energy: -199.804 where: short stacking energy: -78.005 Base-Backbone interact. energy: 0.923 local terms energy: -88.781887 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -23.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -285.385733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.385733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.385733 (E_RNA) where: Base-Base interactions energy: -195.797 where: short stacking energy: -84.616 Base-Backbone interact. energy: -0.167 local terms energy: -89.422279 where: bonds (distance) C4'-P energy: -11.196 bonds (distance) P-C4' energy: -13.913 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -27.464 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: 9, replica: 6 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -279.223111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.223111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.223111 (E_RNA) where: Base-Base interactions energy: -195.867 where: short stacking energy: -77.323 Base-Backbone interact. energy: -0.804 local terms energy: -82.552193 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -15.951 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -18.502 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: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -192.253180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.253180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.253180 (E_RNA) where: Base-Base interactions energy: -125.514 where: short stacking energy: -52.611 Base-Backbone interact. energy: 0.909 local terms energy: -67.648477 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -5.940 tors. eta vs tors. theta energy: -11.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -333.996138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.996138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.996138 (E_RNA) where: Base-Base interactions energy: -234.188 where: short stacking energy: -103.557 Base-Backbone interact. energy: -0.049 local terms energy: -99.759977 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -25.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -322.406705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.406705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.406705 (E_RNA) where: Base-Base interactions energy: -227.008 where: short stacking energy: -97.271 Base-Backbone interact. energy: -0.687 local terms energy: -94.711102 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -27.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -324.232819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.232819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.232819 (E_RNA) where: Base-Base interactions energy: -228.562 where: short stacking energy: -99.907 Base-Backbone interact. energy: -0.026 local terms energy: -95.644529 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -29.249 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: 8 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -319.689807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.689807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.689807 (E_RNA) where: Base-Base interactions energy: -216.298 where: short stacking energy: -98.636 Base-Backbone interact. energy: -0.419 local terms energy: -102.972892 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -27.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -307.478821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.478821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.478821 (E_RNA) where: Base-Base interactions energy: -220.697 where: short stacking energy: -86.468 Base-Backbone interact. energy: -0.001 local terms energy: -86.780848 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -25.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -297.538164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.538164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.538164 (E_RNA) where: Base-Base interactions energy: -209.796 where: short stacking energy: -76.676 Base-Backbone interact. energy: -0.891 local terms energy: -86.851170 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -12.580 tors. eta vs tors. theta energy: -16.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -288.095904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.095904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.095904 (E_RNA) where: Base-Base interactions energy: -208.051 where: short stacking energy: -81.028 Base-Backbone interact. energy: -0.734 local terms energy: -79.311356 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -10.605 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -20.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -274.981671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.981671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.981671 (E_RNA) where: Base-Base interactions energy: -193.834 where: short stacking energy: -76.803 Base-Backbone interact. energy: -0.648 local terms energy: -80.499345 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -10.520 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -19.580 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: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -262.015090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.015090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.015090 (E_RNA) where: Base-Base interactions energy: -183.840 where: short stacking energy: -74.810 Base-Backbone interact. energy: -0.107 local terms energy: -78.068041 where: bonds (distance) C4'-P energy: -12.872 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -20.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -204.154741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.154741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.154741 (E_RNA) where: Base-Base interactions energy: -141.868 where: short stacking energy: -61.223 Base-Backbone interact. energy: -1.184 local terms energy: -61.102711 where: bonds (distance) C4'-P energy: -13.929 bonds (distance) P-C4' energy: -13.428 flat angles C4'-P-C4' energy: -12.272 flat angles P-C4'-P energy: -10.049 tors. eta vs tors. theta energy: -11.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -335.606352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.606352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.606352 (E_RNA) where: Base-Base interactions energy: -229.546 where: short stacking energy: -95.383 Base-Backbone interact. energy: -0.003 local terms energy: -106.057175 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -27.129 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: 1 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -329.109280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.109280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.109280 (E_RNA) where: Base-Base interactions energy: -232.904 where: short stacking energy: -90.378 Base-Backbone interact. energy: -0.351 local terms energy: -95.855010 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -24.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -328.260971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.260971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.260971 (E_RNA) where: Base-Base interactions energy: -232.559 where: short stacking energy: -100.309 Base-Backbone interact. energy: -0.005 local terms energy: -95.696518 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -6.870 tors. eta vs tors. theta energy: -28.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -305.428066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.428066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.428066 (E_RNA) where: Base-Base interactions energy: -200.768 where: short stacking energy: -91.930 Base-Backbone interact. energy: -0.775 local terms energy: -103.884483 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -29.345 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: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -306.355374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.355374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.355374 (E_RNA) where: Base-Base interactions energy: -211.948 where: short stacking energy: -94.211 Base-Backbone interact. energy: -0.053 local terms energy: -94.353671 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -25.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -295.368412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.368412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.368412 (E_RNA) where: Base-Base interactions energy: -206.537 where: short stacking energy: -87.727 Base-Backbone interact. energy: -0.384 local terms energy: -88.447311 where: bonds (distance) C4'-P energy: -18.552 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -21.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -278.233661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.233661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.233661 (E_RNA) where: Base-Base interactions energy: -188.169 where: short stacking energy: -80.266 Base-Backbone interact. energy: -0.110 local terms energy: -89.954259 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -23.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -268.773178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.773178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.773178 (E_RNA) where: Base-Base interactions energy: -182.152 where: short stacking energy: -84.188 Base-Backbone interact. energy: -0.025 local terms energy: -86.596636 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -21.305 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: 6 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -235.884124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.884124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.884124 (E_RNA) where: Base-Base interactions energy: -165.496 where: short stacking energy: -66.383 Base-Backbone interact. energy: -0.018 local terms energy: -70.369992 where: bonds (distance) C4'-P energy: -10.571 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -10.885 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -17.100 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: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -208.527581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.527581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.527581 (E_RNA) where: Base-Base interactions energy: -147.434 where: short stacking energy: -56.256 Base-Backbone interact. energy: 0.364 local terms energy: -61.457641 where: bonds (distance) C4'-P energy: -14.981 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -6.132 flat angles P-C4'-P energy: -13.466 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: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -328.963842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.963842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.963842 (E_RNA) where: Base-Base interactions energy: -220.746 where: short stacking energy: -95.617 Base-Backbone interact. energy: 0.405 local terms energy: -108.622979 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -20.922 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -28.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -332.406751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.406751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.406751 (E_RNA) where: Base-Base interactions energy: -224.200 where: short stacking energy: -93.731 Base-Backbone interact. energy: -0.001 local terms energy: -108.205706 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -29.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -321.382792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.382792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.382792 (E_RNA) where: Base-Base interactions energy: -230.559 where: short stacking energy: -97.961 Base-Backbone interact. energy: -0.025 local terms energy: -90.799256 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -25.426 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: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -322.007300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.007300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.007300 (E_RNA) where: Base-Base interactions energy: -221.721 where: short stacking energy: -98.909 Base-Backbone interact. energy: -0.892 local terms energy: -99.394581 where: bonds (distance) C4'-P energy: -15.861 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -27.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -308.651990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.651990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.651990 (E_RNA) where: Base-Base interactions energy: -215.701 where: short stacking energy: -88.099 Base-Backbone interact. energy: -0.000 local terms energy: -92.950465 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -12.680 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -27.464 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: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -294.375048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.375048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.375048 (E_RNA) where: Base-Base interactions energy: -204.484 where: short stacking energy: -78.573 Base-Backbone interact. energy: -0.657 local terms energy: -89.233637 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -7.024 tors. eta vs tors. theta energy: -23.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -273.599464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.599464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.599464 (E_RNA) where: Base-Base interactions energy: -187.906 where: short stacking energy: -78.693 Base-Backbone interact. energy: -0.009 local terms energy: -85.685023 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -20.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -297.103227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.103227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.103227 (E_RNA) where: Base-Base interactions energy: -203.320 where: short stacking energy: -93.510 Base-Backbone interact. energy: -0.044 local terms energy: -93.739786 where: bonds (distance) C4'-P energy: -9.942 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -28.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -207.004628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.004628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.004628 (E_RNA) where: Base-Base interactions energy: -134.479 where: short stacking energy: -60.643 Base-Backbone interact. energy: 0.864 local terms energy: -73.389653 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -18.398 flat angles C4'-P-C4' energy: -17.170 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -9.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -223.499522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.499522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.499522 (E_RNA) where: Base-Base interactions energy: -146.099 where: short stacking energy: -58.700 Base-Backbone interact. energy: -0.234 local terms energy: -77.166083 where: bonds (distance) C4'-P energy: -12.103 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -14.574 tors. eta vs tors. theta energy: -15.008 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: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -330.733241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.733241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.733241 (E_RNA) where: Base-Base interactions energy: -232.045 where: short stacking energy: -93.481 Base-Backbone interact. energy: -0.217 local terms energy: -98.470501 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -328.630904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.630904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.630904 (E_RNA) where: Base-Base interactions energy: -232.513 where: short stacking energy: -99.415 Base-Backbone interact. energy: -0.007 local terms energy: -96.111366 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -16.743 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -24.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -310.178871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.178871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.178871 (E_RNA) where: Base-Base interactions energy: -219.663 where: short stacking energy: -88.571 Base-Backbone interact. energy: -0.359 local terms energy: -90.156539 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -9.611 tors. eta vs tors. theta energy: -26.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -324.101346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.101346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.101346 (E_RNA) where: Base-Base interactions energy: -234.555 where: short stacking energy: -96.677 Base-Backbone interact. energy: -0.066 local terms energy: -89.479888 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -25.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -303.734463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.734463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.734463 (E_RNA) where: Base-Base interactions energy: -215.312 where: short stacking energy: -83.077 Base-Backbone interact. energy: -0.222 local terms energy: -88.200488 where: bonds (distance) C4'-P energy: -14.445 bonds (distance) P-C4' energy: -14.710 flat angles C4'-P-C4' energy: -21.211 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -24.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -293.999639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.999639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.999639 (E_RNA) where: Base-Base interactions energy: -208.678 where: short stacking energy: -82.146 Base-Backbone interact. energy: -0.389 local terms energy: -84.932423 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: -21.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -306.949273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.949273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.949273 (E_RNA) where: Base-Base interactions energy: -216.429 where: short stacking energy: -84.740 Base-Backbone interact. energy: -0.852 local terms energy: -89.668089 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -21.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -277.889027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.889027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.889027 (E_RNA) where: Base-Base interactions energy: -191.622 where: short stacking energy: -73.306 Base-Backbone interact. energy: -0.761 local terms energy: -85.506205 where: bonds (distance) C4'-P energy: -11.483 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -17.419 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -24.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -203.112363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.112363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.112363 (E_RNA) where: Base-Base interactions energy: -123.814 where: short stacking energy: -57.095 Base-Backbone interact. energy: -0.129 local terms energy: -79.169039 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -12.969 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: 6 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -221.694407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.694407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.694407 (E_RNA) where: Base-Base interactions energy: -146.089 where: short stacking energy: -63.355 Base-Backbone interact. energy: -0.136 local terms energy: -75.470101 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -14.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -338.184178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.184178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.184178 (E_RNA) where: Base-Base interactions energy: -232.781 where: short stacking energy: -102.568 Base-Backbone interact. energy: 0.388 local terms energy: -105.791501 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -30.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -328.084522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.084522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.084522 (E_RNA) where: Base-Base interactions energy: -229.623 where: short stacking energy: -91.764 Base-Backbone interact. energy: -0.068 local terms energy: -98.393884 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -27.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -331.600862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.600862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.600862 (E_RNA) where: Base-Base interactions energy: -232.132 where: short stacking energy: -97.294 Base-Backbone interact. energy: -0.504 local terms energy: -98.965051 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -12.041 tors. eta vs tors. theta energy: -26.664 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: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -311.471095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.471095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.471095 (E_RNA) where: Base-Base interactions energy: -216.233 where: short stacking energy: -92.394 Base-Backbone interact. energy: -0.177 local terms energy: -95.061769 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -17.944 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -25.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -302.638666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.638666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.638666 (E_RNA) where: Base-Base interactions energy: -209.875 where: short stacking energy: -82.242 Base-Backbone interact. energy: -0.251 local terms energy: -92.513186 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -13.760 tors. eta vs tors. theta energy: -24.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -291.474091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.474091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.474091 (E_RNA) where: Base-Base interactions energy: -201.230 where: short stacking energy: -88.980 Base-Backbone interact. energy: -0.003 local terms energy: -90.241713 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -15.262 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -27.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -299.026326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.026326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.026326 (E_RNA) where: Base-Base interactions energy: -206.518 where: short stacking energy: -83.248 Base-Backbone interact. energy: -0.253 local terms energy: -92.255397 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -8.246 tors. eta vs tors. theta energy: -27.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -275.568302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.568302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.568302 (E_RNA) where: Base-Base interactions energy: -201.473 where: short stacking energy: -84.594 Base-Backbone interact. energy: -0.269 local terms energy: -73.826204 where: bonds (distance) C4'-P energy: -9.539 bonds (distance) P-C4' energy: -12.993 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -10.226 tors. eta vs tors. theta energy: -23.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -226.601515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.601515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.601515 (E_RNA) where: Base-Base interactions energy: -149.347 where: short stacking energy: -67.881 Base-Backbone interact. energy: -0.430 local terms energy: -76.824241 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -8.415 tors. eta vs tors. theta energy: -16.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -249.887482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.887482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.887482 (E_RNA) where: Base-Base interactions energy: -172.228 where: short stacking energy: -64.612 Base-Backbone interact. energy: -0.099 local terms energy: -77.559796 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -12.221 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -15.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -334.338862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.338862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.338862 (E_RNA) where: Base-Base interactions energy: -229.402 where: short stacking energy: -95.610 Base-Backbone interact. energy: -0.004 local terms energy: -104.933472 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -26.969 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: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -323.702308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.702308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.702308 (E_RNA) where: Base-Base interactions energy: -229.710 where: short stacking energy: -94.774 Base-Backbone interact. energy: -0.475 local terms energy: -93.517612 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -25.833 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: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -322.887214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.887214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.887214 (E_RNA) where: Base-Base interactions energy: -227.780 where: short stacking energy: -93.039 Base-Backbone interact. energy: -0.564 local terms energy: -94.542825 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -18.059 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -25.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -312.363368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.363368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.363368 (E_RNA) where: Base-Base interactions energy: -219.742 where: short stacking energy: -97.570 Base-Backbone interact. energy: -0.097 local terms energy: -92.524519 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -11.171 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -25.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -302.110915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.110915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.110915 (E_RNA) where: Base-Base interactions energy: -212.650 where: short stacking energy: -82.495 Base-Backbone interact. energy: -0.168 local terms energy: -89.293131 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -20.699 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -25.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -305.363892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.363892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.363892 (E_RNA) where: Base-Base interactions energy: -212.534 where: short stacking energy: -92.509 Base-Backbone interact. energy: -0.011 local terms energy: -92.819331 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -27.378 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: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -293.055844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.055844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.055844 (E_RNA) where: Base-Base interactions energy: -210.385 where: short stacking energy: -89.280 Base-Backbone interact. energy: -0.280 local terms energy: -82.390879 where: bonds (distance) C4'-P energy: -9.122 bonds (distance) P-C4' energy: -14.198 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -26.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -287.590619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.590619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.590619 (E_RNA) where: Base-Base interactions energy: -199.529 where: short stacking energy: -81.636 Base-Backbone interact. energy: -0.109 local terms energy: -87.952692 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -12.681 tors. eta vs tors. theta energy: -24.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -213.194102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.194102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.194102 (E_RNA) where: Base-Base interactions energy: -150.054 where: short stacking energy: -59.982 Base-Backbone interact. energy: -0.094 local terms energy: -63.045671 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -12.001 flat angles C4'-P-C4' energy: -13.131 flat angles P-C4'-P energy: -8.252 tors. eta vs tors. theta energy: -14.175 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: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -247.912549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.912549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.912549 (E_RNA) where: Base-Base interactions energy: -179.405 where: short stacking energy: -81.517 Base-Backbone interact. energy: -0.078 local terms energy: -68.429546 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -11.690 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -7.707 tors. eta vs tors. theta energy: -17.605 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: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -336.637901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.637901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.637901 (E_RNA) where: Base-Base interactions energy: -226.615 where: short stacking energy: -96.348 Base-Backbone interact. energy: -0.002 local terms energy: -110.021491 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -29.849 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: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -319.457489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.457489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.457489 (E_RNA) where: Base-Base interactions energy: -216.458 where: short stacking energy: -94.104 Base-Backbone interact. energy: -0.019 local terms energy: -102.980674 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -26.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -309.674066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.674066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.674066 (E_RNA) where: Base-Base interactions energy: -219.889 where: short stacking energy: -93.187 Base-Backbone interact. energy: -0.100 local terms energy: -89.685028 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -22.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -305.804490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.804490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.804490 (E_RNA) where: Base-Base interactions energy: -219.726 where: short stacking energy: -93.313 Base-Backbone interact. energy: -0.023 local terms energy: -86.055148 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -25.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -310.504600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.504600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.504600 (E_RNA) where: Base-Base interactions energy: -223.177 where: short stacking energy: -92.213 Base-Backbone interact. energy: -0.098 local terms energy: -87.229405 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -25.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -299.315496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.315496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.315496 (E_RNA) where: Base-Base interactions energy: -206.183 where: short stacking energy: -89.070 Base-Backbone interact. energy: -0.162 local terms energy: -92.971092 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -24.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -276.618500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.618500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.618500 (E_RNA) where: Base-Base interactions energy: -191.159 where: short stacking energy: -76.899 Base-Backbone interact. energy: 0.337 local terms energy: -85.796542 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -14.439 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -21.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -295.771660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.771660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.771660 (E_RNA) where: Base-Base interactions energy: -207.454 where: short stacking energy: -87.104 Base-Backbone interact. energy: -1.105 local terms energy: -87.213034 where: bonds (distance) C4'-P energy: -13.682 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -21.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -225.180441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.180441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.180441 (E_RNA) where: Base-Base interactions energy: -153.588 where: short stacking energy: -56.570 Base-Backbone interact. energy: -0.130 local terms energy: -71.462746 where: bonds (distance) C4'-P energy: -7.602 bonds (distance) P-C4' energy: -12.441 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -16.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -203.770803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.770803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.770803 (E_RNA) where: Base-Base interactions energy: -126.941 where: short stacking energy: -55.186 Base-Backbone interact. energy: -0.031 local terms energy: -76.799217 where: bonds (distance) C4'-P energy: -12.646 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -11.511 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: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -327.372759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.372759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.372759 (E_RNA) where: Base-Base interactions energy: -223.751 where: short stacking energy: -103.327 Base-Backbone interact. energy: -0.021 local terms energy: -103.600616 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -30.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -324.799143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.799143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.799143 (E_RNA) where: Base-Base interactions energy: -227.538 where: short stacking energy: -88.087 Base-Backbone interact. energy: -0.125 local terms energy: -97.136665 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -23.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -314.265838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.265838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.265838 (E_RNA) where: Base-Base interactions energy: -219.690 where: short stacking energy: -91.479 Base-Backbone interact. energy: -0.290 local terms energy: -94.285155 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -25.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -313.101424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.101424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.101424 (E_RNA) where: Base-Base interactions energy: -213.996 where: short stacking energy: -87.292 Base-Backbone interact. energy: -0.002 local terms energy: -99.103248 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -27.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -306.565699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.565699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.565699 (E_RNA) where: Base-Base interactions energy: -211.862 where: short stacking energy: -88.117 Base-Backbone interact. energy: -0.016 local terms energy: -94.687390 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: -28.134 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: 235 Temperature: 1.150000 Total energy: -287.873111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.873111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.873111 (E_RNA) where: Base-Base interactions energy: -209.814 where: short stacking energy: -84.392 Base-Backbone interact. energy: 2.824 local terms energy: -80.883520 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -13.275 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -19.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -296.706976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.706976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.706976 (E_RNA) where: Base-Base interactions energy: -211.082 where: short stacking energy: -74.065 Base-Backbone interact. energy: -0.256 local terms energy: -85.368325 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -20.083 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: 3 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -302.878079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.878079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.878079 (E_RNA) where: Base-Base interactions energy: -217.649 where: short stacking energy: -88.499 Base-Backbone interact. energy: -0.029 local terms energy: -85.200209 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -23.402 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: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -207.122192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.122192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.122192 (E_RNA) where: Base-Base interactions energy: -140.902 where: short stacking energy: -62.388 Base-Backbone interact. energy: 2.348 local terms energy: -68.567679 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -9.079 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: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -189.571933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.571933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.571933 (E_RNA) where: Base-Base interactions energy: -129.082 where: short stacking energy: -54.043 Base-Backbone interact. energy: -0.522 local terms energy: -59.967350 where: bonds (distance) C4'-P energy: -9.127 bonds (distance) P-C4' energy: -12.100 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -6.747 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: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -323.258253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.258253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.258253 (E_RNA) where: Base-Base interactions energy: -226.244 where: short stacking energy: -98.622 Base-Backbone interact. energy: -0.004 local terms energy: -97.009664 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -21.755 flat angles P-C4'-P energy: -7.598 tors. eta vs tors. theta energy: -28.050 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: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -333.191266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.191266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.191266 (E_RNA) where: Base-Base interactions energy: -234.717 where: short stacking energy: -98.837 Base-Backbone interact. energy: -0.604 local terms energy: -97.870228 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -30.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -324.640265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.640265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.640265 (E_RNA) where: Base-Base interactions energy: -222.244 where: short stacking energy: -99.397 Base-Backbone interact. energy: -0.019 local terms energy: -102.377348 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -29.000 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: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -307.742817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.742817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.742817 (E_RNA) where: Base-Base interactions energy: -212.292 where: short stacking energy: -84.819 Base-Backbone interact. energy: -0.170 local terms energy: -95.280183 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -21.759 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: 2 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -314.971428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.971428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.971428 (E_RNA) where: Base-Base interactions energy: -219.181 where: short stacking energy: -88.757 Base-Backbone interact. energy: 0.765 local terms energy: -96.555610 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -24.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -292.475997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.475997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.475997 (E_RNA) where: Base-Base interactions energy: -206.895 where: short stacking energy: -80.985 Base-Backbone interact. energy: -0.118 local terms energy: -85.463311 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -11.187 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -23.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -303.946616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.946616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.946616 (E_RNA) where: Base-Base interactions energy: -214.305 where: short stacking energy: -91.154 Base-Backbone interact. energy: -0.012 local terms energy: -89.629816 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -25.605 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: 8, replica: 5 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -273.554665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.554665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.554665 (E_RNA) where: Base-Base interactions energy: -191.076 where: short stacking energy: -78.118 Base-Backbone interact. energy: -0.310 local terms energy: -82.168951 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -5.876 tors. eta vs tors. theta energy: -19.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -200.984252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.984252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.984252 (E_RNA) where: Base-Base interactions energy: -121.182 where: short stacking energy: -56.241 Base-Backbone interact. energy: -0.135 local terms energy: -79.667575 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -14.121 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: 10, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -207.154067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.154067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.154067 (E_RNA) where: Base-Base interactions energy: -137.948 where: short stacking energy: -56.102 Base-Backbone interact. energy: -0.781 local terms energy: -68.425323 where: bonds (distance) C4'-P energy: -10.062 bonds (distance) P-C4' energy: -16.715 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -14.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -326.496823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.496823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.496823 (E_RNA) where: Base-Base interactions energy: -223.472 where: short stacking energy: -88.152 Base-Backbone interact. energy: 0.116 local terms energy: -103.140330 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -23.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -329.693079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.693079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.693079 (E_RNA) where: Base-Base interactions energy: -225.997 where: short stacking energy: -96.000 Base-Backbone interact. energy: -0.168 local terms energy: -103.528600 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -27.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -317.310447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.310447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.310447 (E_RNA) where: Base-Base interactions energy: -223.673 where: short stacking energy: -93.243 Base-Backbone interact. energy: -0.316 local terms energy: -93.321504 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -12.055 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -25.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -322.281065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.281065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.281065 (E_RNA) where: Base-Base interactions energy: -217.910 where: short stacking energy: -95.265 Base-Backbone interact. energy: -0.065 local terms energy: -104.305422 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -26.590 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: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -282.955040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.955040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.955040 (E_RNA) where: Base-Base interactions energy: -195.660 where: short stacking energy: -71.631 Base-Backbone interact. energy: -0.186 local terms energy: -87.108206 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -16.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -294.182380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.182380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.182380 (E_RNA) where: Base-Base interactions energy: -197.515 where: short stacking energy: -86.546 Base-Backbone interact. energy: -0.066 local terms energy: -96.600856 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -24.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -291.342671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.342671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.342671 (E_RNA) where: Base-Base interactions energy: -211.238 where: short stacking energy: -86.934 Base-Backbone interact. energy: -0.036 local terms energy: -80.067933 where: bonds (distance) C4'-P energy: -12.571 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -9.941 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -24.930 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: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -278.680251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.680251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.680251 (E_RNA) where: Base-Base interactions energy: -193.329 where: short stacking energy: -78.464 Base-Backbone interact. energy: -0.090 local terms energy: -85.261174 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -18.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -219.971901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.971901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.971901 (E_RNA) where: Base-Base interactions energy: -151.138 where: short stacking energy: -52.216 Base-Backbone interact. energy: 0.707 local terms energy: -69.540574 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -12.677 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -14.115 tors. eta vs tors. theta energy: -10.121 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: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -260.790208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.790208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.790208 (E_RNA) where: Base-Base interactions energy: -184.466 where: short stacking energy: -77.425 Base-Backbone interact. energy: -0.306 local terms energy: -76.017924 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -4.123 tors. eta vs tors. theta energy: -23.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -332.179298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.179298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.179298 (E_RNA) where: Base-Base interactions energy: -232.539 where: short stacking energy: -91.508 Base-Backbone interact. energy: -0.324 local terms energy: -99.317035 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -20.105 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -25.632 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: 238 Temperature: 0.950000 Total energy: -322.591678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.591678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.591678 (E_RNA) where: Base-Base interactions energy: -220.072 where: short stacking energy: -96.665 Base-Backbone interact. energy: -2.377 local terms energy: -100.143033 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -28.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -315.722853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.722853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.722853 (E_RNA) where: Base-Base interactions energy: -218.595 where: short stacking energy: -94.404 Base-Backbone interact. energy: -0.211 local terms energy: -96.916457 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -27.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -310.755100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.755100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.755100 (E_RNA) where: Base-Base interactions energy: -218.129 where: short stacking energy: -90.664 Base-Backbone interact. energy: 0.734 local terms energy: -93.360029 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -24.600 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: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -307.017269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.017269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.017269 (E_RNA) where: Base-Base interactions energy: -218.395 where: short stacking energy: -85.495 Base-Backbone interact. energy: -0.126 local terms energy: -88.496334 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -7.984 tors. eta vs tors. theta energy: -27.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -284.786165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.786165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.786165 (E_RNA) where: Base-Base interactions energy: -208.524 where: short stacking energy: -82.589 Base-Backbone interact. energy: -0.120 local terms energy: -76.142295 where: bonds (distance) C4'-P energy: -11.213 bonds (distance) P-C4' energy: -7.454 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -23.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -286.302609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.302609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.302609 (E_RNA) where: Base-Base interactions energy: -203.165 where: short stacking energy: -75.168 Base-Backbone interact. energy: -0.001 local terms energy: -83.136152 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -6.256 tors. eta vs tors. theta energy: -23.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -274.983166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.983166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.983166 (E_RNA) where: Base-Base interactions energy: -196.126 where: short stacking energy: -71.515 Base-Backbone interact. energy: -1.009 local terms energy: -77.847313 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -18.906 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -15.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -251.582466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.582466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.582466 (E_RNA) where: Base-Base interactions energy: -166.530 where: short stacking energy: -75.132 Base-Backbone interact. energy: -0.015 local terms energy: -85.037529 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -14.507 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: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -220.490358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.490358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.490358 (E_RNA) where: Base-Base interactions energy: -158.781 where: short stacking energy: -59.491 Base-Backbone interact. energy: -0.321 local terms energy: -61.387866 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -7.148 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -9.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -329.206074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.206074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.206074 (E_RNA) where: Base-Base interactions energy: -231.770 where: short stacking energy: -96.334 Base-Backbone interact. energy: -0.827 local terms energy: -96.608804 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -22.672 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: 2, replica: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -320.959991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.959991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.959991 (E_RNA) where: Base-Base interactions energy: -221.470 where: short stacking energy: -100.882 Base-Backbone interact. energy: -0.172 local terms energy: -99.318151 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -19.817 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -28.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -314.468211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.468211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.468211 (E_RNA) where: Base-Base interactions energy: -220.539 where: short stacking energy: -92.405 Base-Backbone interact. energy: -0.092 local terms energy: -93.837906 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -27.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -320.637467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.637467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.637467 (E_RNA) where: Base-Base interactions energy: -220.448 where: short stacking energy: -97.381 Base-Backbone interact. energy: 1.715 local terms energy: -101.904814 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -27.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -302.384347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.384347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.384347 (E_RNA) where: Base-Base interactions energy: -216.601 where: short stacking energy: -92.980 Base-Backbone interact. energy: -0.355 local terms energy: -85.429200 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -14.868 flat angles C4'-P-C4' energy: -19.135 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -25.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -293.601877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.601877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.601877 (E_RNA) where: Base-Base interactions energy: -211.754 where: short stacking energy: -79.823 Base-Backbone interact. energy: -0.001 local terms energy: -81.847369 where: bonds (distance) C4'-P energy: -9.497 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -21.810 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: 7, replica: 2 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -280.155491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.155491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.155491 (E_RNA) where: Base-Base interactions energy: -196.788 where: short stacking energy: -76.184 Base-Backbone interact. energy: -0.555 local terms energy: -82.811837 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -18.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -273.924375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.924375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.924375 (E_RNA) where: Base-Base interactions energy: -189.271 where: short stacking energy: -82.835 Base-Backbone interact. energy: -0.460 local terms energy: -84.193087 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -19.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -280.672640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.672640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.672640 (E_RNA) where: Base-Base interactions energy: -195.325 where: short stacking energy: -81.658 Base-Backbone interact. energy: -0.271 local terms energy: -85.076549 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -27.147 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: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -203.845419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.845419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.845419 (E_RNA) where: Base-Base interactions energy: -132.531 where: short stacking energy: -60.414 Base-Backbone interact. energy: 1.328 local terms energy: -72.642639 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -11.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -327.469258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.469258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.469258 (E_RNA) where: Base-Base interactions energy: -228.322 where: short stacking energy: -98.388 Base-Backbone interact. energy: -0.003 local terms energy: -99.144807 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -27.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -325.810831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.810831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.810831 (E_RNA) where: Base-Base interactions energy: -231.348 where: short stacking energy: -96.308 Base-Backbone interact. energy: -0.003 local terms energy: -94.460142 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -26.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -320.936845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.936845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.936845 (E_RNA) where: Base-Base interactions energy: -215.744 where: short stacking energy: -91.421 Base-Backbone interact. energy: -0.006 local terms energy: -105.187343 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -27.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -309.410205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.410205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.410205 (E_RNA) where: Base-Base interactions energy: -210.518 where: short stacking energy: -92.457 Base-Backbone interact. energy: -0.101 local terms energy: -98.791114 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -29.238 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: 5, replica: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -303.602249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.602249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.602249 (E_RNA) where: Base-Base interactions energy: -216.805 where: short stacking energy: -77.806 Base-Backbone interact. energy: -0.086 local terms energy: -86.710852 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -22.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -314.195594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.195594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.195594 (E_RNA) where: Base-Base interactions energy: -215.169 where: short stacking energy: -89.895 Base-Backbone interact. energy: -0.023 local terms energy: -99.003792 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -13.809 tors. eta vs tors. theta energy: -23.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -288.119859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.119859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.119859 (E_RNA) where: Base-Base interactions energy: -207.689 where: short stacking energy: -81.689 Base-Backbone interact. energy: -1.319 local terms energy: -79.112221 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -13.264 flat angles P-C4'-P energy: -14.452 tors. eta vs tors. theta energy: -19.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -288.090619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.090619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.090619 (E_RNA) where: Base-Base interactions energy: -196.754 where: short stacking energy: -83.121 Base-Backbone interact. energy: -0.153 local terms energy: -91.183685 where: bonds (distance) C4'-P energy: -14.693 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -24.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -265.819023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.819023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.819023 (E_RNA) where: Base-Base interactions energy: -190.608 where: short stacking energy: -83.313 Base-Backbone interact. energy: 0.282 local terms energy: -75.493623 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -11.796 flat angles C4'-P-C4' energy: -15.304 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -20.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -210.101106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.101106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.101106 (E_RNA) where: Base-Base interactions energy: -137.484 where: short stacking energy: -60.298 Base-Backbone interact. energy: -0.076 local terms energy: -72.540892 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -8.907 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -16.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -335.019107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.019107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.019107 (E_RNA) where: Base-Base interactions energy: -230.785 where: short stacking energy: -97.552 Base-Backbone interact. energy: -0.001 local terms energy: -104.233511 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -31.113 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: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -328.832091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.832091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.832091 (E_RNA) where: Base-Base interactions energy: -227.680 where: short stacking energy: -100.190 Base-Backbone interact. energy: -0.001 local terms energy: -101.151094 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -29.207 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: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -319.855303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.855303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.855303 (E_RNA) where: Base-Base interactions energy: -220.933 where: short stacking energy: -95.388 Base-Backbone interact. energy: -0.102 local terms energy: -98.820036 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -13.569 tors. eta vs tors. theta energy: -27.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -297.693214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.693214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.693214 (E_RNA) where: Base-Base interactions energy: -199.958 where: short stacking energy: -91.039 Base-Backbone interact. energy: -0.492 local terms energy: -97.243133 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -25.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -311.720884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.720884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.720884 (E_RNA) where: Base-Base interactions energy: -214.438 where: short stacking energy: -91.930 Base-Backbone interact. energy: 1.502 local terms energy: -98.785130 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -26.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -298.618897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.618897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.618897 (E_RNA) where: Base-Base interactions energy: -208.742 where: short stacking energy: -90.897 Base-Backbone interact. energy: -0.002 local terms energy: -89.874514 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -15.568 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -23.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -291.976999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.976999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.976999 (E_RNA) where: Base-Base interactions energy: -214.866 where: short stacking energy: -86.000 Base-Backbone interact. energy: -0.030 local terms energy: -77.081084 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -8.958 tors. eta vs tors. theta energy: -21.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -258.523090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.523090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.523090 (E_RNA) where: Base-Base interactions energy: -176.710 where: short stacking energy: -73.384 Base-Backbone interact. energy: -0.175 local terms energy: -81.638097 where: bonds (distance) C4'-P energy: -11.386 bonds (distance) P-C4' energy: -19.109 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -15.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -281.398078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.398078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.398078 (E_RNA) where: Base-Base interactions energy: -201.476 where: short stacking energy: -82.618 Base-Backbone interact. energy: -0.053 local terms energy: -79.869823 where: bonds (distance) C4'-P energy: -11.743 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -14.530 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -21.617 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: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -212.274437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.274437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.274437 (E_RNA) where: Base-Base interactions energy: -149.023 where: short stacking energy: -72.207 Base-Backbone interact. energy: 0.249 local terms energy: -63.500464 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -3.656 tors. eta vs tors. theta energy: -15.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -335.086603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.086603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.086603 (E_RNA) where: Base-Base interactions energy: -232.020 where: short stacking energy: -104.518 Base-Backbone interact. energy: -0.280 local terms energy: -102.786966 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -29.599 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: 2, replica: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -327.842599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.842599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.842599 (E_RNA) where: Base-Base interactions energy: -228.238 where: short stacking energy: -97.720 Base-Backbone interact. energy: -0.462 local terms energy: -99.142774 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -17.326 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -28.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -316.978607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.978607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.978607 (E_RNA) where: Base-Base interactions energy: -227.022 where: short stacking energy: -90.184 Base-Backbone interact. energy: -0.083 local terms energy: -89.873706 where: bonds (distance) C4'-P energy: -15.252 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -22.876 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: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -303.381449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.381449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.381449 (E_RNA) where: Base-Base interactions energy: -213.985 where: short stacking energy: -85.034 Base-Backbone interact. energy: 1.703 local terms energy: -91.099418 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -15.350 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -23.719 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: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -317.983026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.983026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.983026 (E_RNA) where: Base-Base interactions energy: -229.182 where: short stacking energy: -85.552 Base-Backbone interact. energy: -0.301 local terms energy: -88.500121 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -21.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -294.539509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.539509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.539509 (E_RNA) where: Base-Base interactions energy: -204.141 where: short stacking energy: -84.820 Base-Backbone interact. energy: -0.012 local terms energy: -90.386369 where: bonds (distance) C4'-P energy: -11.248 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -27.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -276.121835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.121835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.121835 (E_RNA) where: Base-Base interactions energy: -193.110 where: short stacking energy: -81.198 Base-Backbone interact. energy: -0.140 local terms energy: -82.871366 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -15.854 flat angles P-C4'-P energy: -13.828 tors. eta vs tors. theta energy: -19.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -254.976132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.976132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.976132 (E_RNA) where: Base-Base interactions energy: -175.644 where: short stacking energy: -77.292 Base-Backbone interact. energy: 1.220 local terms energy: -80.551594 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -14.873 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -19.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -274.969589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.969589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.969589 (E_RNA) where: Base-Base interactions energy: -192.653 where: short stacking energy: -83.002 Base-Backbone interact. energy: -0.012 local terms energy: -82.304338 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -24.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -166.730373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.730373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.730373 (E_RNA) where: Base-Base interactions energy: -107.766 where: short stacking energy: -44.873 Base-Backbone interact. energy: 2.695 local terms energy: -61.659178 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -14.554 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -1.487 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: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -329.547241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.547241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.547241 (E_RNA) where: Base-Base interactions energy: -226.789 where: short stacking energy: -96.503 Base-Backbone interact. energy: -0.003 local terms energy: -102.755763 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -27.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -324.088296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.088296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.088296 (E_RNA) where: Base-Base interactions energy: -220.164 where: short stacking energy: -98.358 Base-Backbone interact. energy: -0.721 local terms energy: -103.202954 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -28.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -312.299033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.299033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.299033 (E_RNA) where: Base-Base interactions energy: -224.284 where: short stacking energy: -88.256 Base-Backbone interact. energy: -0.138 local terms energy: -87.877142 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -13.816 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -23.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -322.619273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.619273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.619273 (E_RNA) where: Base-Base interactions energy: -227.357 where: short stacking energy: -77.292 Base-Backbone interact. energy: -0.972 local terms energy: -94.290327 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -17.497 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -25.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -297.165040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.165040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.165040 (E_RNA) where: Base-Base interactions energy: -206.561 where: short stacking energy: -87.882 Base-Backbone interact. energy: 0.019 local terms energy: -90.623370 where: bonds (distance) C4'-P energy: -11.407 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -21.412 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -26.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -278.300907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.300907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.300907 (E_RNA) where: Base-Base interactions energy: -197.750 where: short stacking energy: -84.499 Base-Backbone interact. energy: -0.549 local terms energy: -80.001474 where: bonds (distance) C4'-P energy: -11.523 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -19.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -284.853266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.853266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.853266 (E_RNA) where: Base-Base interactions energy: -187.708 where: short stacking energy: -85.707 Base-Backbone interact. energy: -0.067 local terms energy: -97.077994 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -23.406 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: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -276.071013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.071013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.071013 (E_RNA) where: Base-Base interactions energy: -198.250 where: short stacking energy: -84.494 Base-Backbone interact. energy: -0.215 local terms energy: -77.605977 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -11.824 flat angles C4'-P-C4' energy: -15.665 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -23.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -254.774456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.774456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.774456 (E_RNA) where: Base-Base interactions energy: -178.010 where: short stacking energy: -73.226 Base-Backbone interact. energy: -0.086 local terms energy: -76.679077 where: bonds (distance) C4'-P energy: -10.925 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -17.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -173.389531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.389531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.389531 (E_RNA) where: Base-Base interactions energy: -114.639 where: short stacking energy: -61.557 Base-Backbone interact. energy: -0.130 local terms energy: -58.620998 where: bonds (distance) C4'-P energy: -10.270 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -2.955 tors. eta vs tors. theta energy: -9.884 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: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -336.856476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.856476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.856476 (E_RNA) where: Base-Base interactions energy: -235.340 where: short stacking energy: -96.832 Base-Backbone interact. energy: -0.099 local terms energy: -101.418170 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -25.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -322.711064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.711064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.711064 (E_RNA) where: Base-Base interactions energy: -223.365 where: short stacking energy: -104.680 Base-Backbone interact. energy: -0.007 local terms energy: -99.338900 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -14.861 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -27.310 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: 8 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -321.876342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.876342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.876342 (E_RNA) where: Base-Base interactions energy: -219.786 where: short stacking energy: -100.091 Base-Backbone interact. energy: -0.009 local terms energy: -102.081667 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -10.272 tors. eta vs tors. theta energy: -30.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -308.143122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.143122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.143122 (E_RNA) where: Base-Base interactions energy: -212.973 where: short stacking energy: -90.721 Base-Backbone interact. energy: 0.204 local terms energy: -95.374033 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -11.773 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: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -296.171028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.171028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.171028 (E_RNA) where: Base-Base interactions energy: -204.597 where: short stacking energy: -92.304 Base-Backbone interact. energy: 1.243 local terms energy: -92.816698 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -24.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -300.132249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.132249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.132249 (E_RNA) where: Base-Base interactions energy: -204.626 where: short stacking energy: -90.619 Base-Backbone interact. energy: -0.023 local terms energy: -95.483597 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -27.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -296.307866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.307866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.307866 (E_RNA) where: Base-Base interactions energy: -202.666 where: short stacking energy: -86.693 Base-Backbone interact. energy: -0.220 local terms energy: -93.421433 where: bonds (distance) C4'-P energy: -15.832 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -27.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -271.029020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.029020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.029020 (E_RNA) where: Base-Base interactions energy: -176.337 where: short stacking energy: -72.277 Base-Backbone interact. energy: -0.741 local terms energy: -93.950789 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -17.651 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -23.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -203.529045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.529045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.529045 (E_RNA) where: Base-Base interactions energy: -130.410 where: short stacking energy: -56.823 Base-Backbone interact. energy: -0.398 local terms energy: -72.721323 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -12.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -183.352478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.352478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.352478 (E_RNA) where: Base-Base interactions energy: -114.751 where: short stacking energy: -48.883 Base-Backbone interact. energy: -0.543 local terms energy: -68.057637 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -12.277 flat angles P-C4'-P energy: -7.422 tors. eta vs tors. theta energy: -9.963 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: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -333.048588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.048588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.048588 (E_RNA) where: Base-Base interactions energy: -228.669 where: short stacking energy: -99.906 Base-Backbone interact. energy: -0.565 local terms energy: -103.814997 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -31.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -330.678270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.678270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.678270 (E_RNA) where: Base-Base interactions energy: -230.211 where: short stacking energy: -104.247 Base-Backbone interact. energy: -0.003 local terms energy: -100.463846 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -27.307 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: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -313.999650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.999650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.999650 (E_RNA) where: Base-Base interactions energy: -219.074 where: short stacking energy: -88.686 Base-Backbone interact. energy: 0.369 local terms energy: -95.295183 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -23.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -310.632231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.632231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.632231 (E_RNA) where: Base-Base interactions energy: -212.719 where: short stacking energy: -100.153 Base-Backbone interact. energy: -0.009 local terms energy: -97.904327 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -15.864 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -28.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -318.400164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.400164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.400164 (E_RNA) where: Base-Base interactions energy: -218.965 where: short stacking energy: -95.077 Base-Backbone interact. energy: -0.030 local terms energy: -99.405312 where: bonds (distance) C4'-P energy: -11.291 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -29.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -288.914672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.914672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.914672 (E_RNA) where: Base-Base interactions energy: -198.453 where: short stacking energy: -95.931 Base-Backbone interact. energy: -0.106 local terms energy: -90.355668 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: -27.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -298.131252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.131252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.131252 (E_RNA) where: Base-Base interactions energy: -205.101 where: short stacking energy: -83.377 Base-Backbone interact. energy: -0.755 local terms energy: -92.275383 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -25.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -254.220800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.220800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.220800 (E_RNA) where: Base-Base interactions energy: -182.291 where: short stacking energy: -78.762 Base-Backbone interact. energy: -0.599 local terms energy: -71.330494 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -12.886 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -16.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -207.788142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.788142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.788142 (E_RNA) where: Base-Base interactions energy: -136.978 where: short stacking energy: -56.676 Base-Backbone interact. energy: 1.244 local terms energy: -72.054733 where: bonds (distance) C4'-P energy: -12.443 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -12.766 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: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -233.956966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.956966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.956966 (E_RNA) where: Base-Base interactions energy: -167.148 where: short stacking energy: -62.625 Base-Backbone interact. energy: -0.497 local terms energy: -66.312126 where: bonds (distance) C4'-P energy: -11.929 bonds (distance) P-C4' energy: -14.704 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -17.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -333.914522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.914522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.914522 (E_RNA) where: Base-Base interactions energy: -228.691 where: short stacking energy: -95.408 Base-Backbone interact. energy: -0.443 local terms energy: -104.779997 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -27.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -323.250504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.250504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.250504 (E_RNA) where: Base-Base interactions energy: -219.689 where: short stacking energy: -94.131 Base-Backbone interact. energy: 0.301 local terms energy: -103.863156 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -16.058 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: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -313.657362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.657362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.657362 (E_RNA) where: Base-Base interactions energy: -218.968 where: short stacking energy: -93.592 Base-Backbone interact. energy: 0.009 local terms energy: -94.698654 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -16.761 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -26.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -304.858019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.858019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.858019 (E_RNA) where: Base-Base interactions energy: -215.708 where: short stacking energy: -90.080 Base-Backbone interact. energy: -0.036 local terms energy: -89.113978 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -23.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -307.477412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.477412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.477412 (E_RNA) where: Base-Base interactions energy: -222.157 where: short stacking energy: -93.934 Base-Backbone interact. energy: -0.005 local terms energy: -85.315029 where: bonds (distance) C4'-P energy: -18.676 bonds (distance) P-C4' energy: -14.472 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -5.576 tors. eta vs tors. theta energy: -27.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -299.994208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.994208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.994208 (E_RNA) where: Base-Base interactions energy: -213.322 where: short stacking energy: -85.406 Base-Backbone interact. energy: 0.165 local terms energy: -86.836435 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -24.587 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: 1 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -303.415835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.415835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.415835 (E_RNA) where: Base-Base interactions energy: -214.671 where: short stacking energy: -87.675 Base-Backbone interact. energy: -0.185 local terms energy: -88.559830 where: bonds (distance) C4'-P energy: -12.398 bonds (distance) P-C4' energy: -14.499 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -26.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -255.944216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.944216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.944216 (E_RNA) where: Base-Base interactions energy: -173.285 where: short stacking energy: -68.180 Base-Backbone interact. energy: -2.056 local terms energy: -80.603772 where: bonds (distance) C4'-P energy: -14.760 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -15.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -259.574057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.574057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.574057 (E_RNA) where: Base-Base interactions energy: -173.685 where: short stacking energy: -73.962 Base-Backbone interact. energy: -0.100 local terms energy: -85.788833 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -10.646 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: 10, replica: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -222.566934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.566934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.566934 (E_RNA) where: Base-Base interactions energy: -147.010 where: short stacking energy: -67.063 Base-Backbone interact. energy: -0.004 local terms energy: -75.552730 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -12.364 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -17.887 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: 247 Temperature: 0.900000 Total energy: -334.997448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.997448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.997448 (E_RNA) where: Base-Base interactions energy: -231.932 where: short stacking energy: -96.807 Base-Backbone interact. energy: -0.660 local terms energy: -102.405683 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -30.598 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: 5 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -316.351397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.351397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.351397 (E_RNA) where: Base-Base interactions energy: -220.202 where: short stacking energy: -94.913 Base-Backbone interact. energy: -0.131 local terms energy: -96.018065 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -27.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -322.633928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.633928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.633928 (E_RNA) where: Base-Base interactions energy: -228.113 where: short stacking energy: -99.297 Base-Backbone interact. energy: -0.003 local terms energy: -94.517902 where: bonds (distance) C4'-P energy: -11.711 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -30.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -323.335202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.335202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.335202 (E_RNA) where: Base-Base interactions energy: -226.580 where: short stacking energy: -90.944 Base-Backbone interact. energy: -0.019 local terms energy: -96.736811 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -24.486 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: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -310.449972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.449972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.449972 (E_RNA) where: Base-Base interactions energy: -222.727 where: short stacking energy: -94.829 Base-Backbone interact. energy: -0.458 local terms energy: -87.265132 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -15.351 flat angles C4'-P-C4' energy: -16.958 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -24.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -306.081517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.081517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.081517 (E_RNA) where: Base-Base interactions energy: -210.740 where: short stacking energy: -88.721 Base-Backbone interact. energy: -0.104 local terms energy: -95.237594 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -23.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -279.271220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.271220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.271220 (E_RNA) where: Base-Base interactions energy: -198.406 where: short stacking energy: -75.396 Base-Backbone interact. energy: -1.299 local terms energy: -79.566909 where: bonds (distance) C4'-P energy: -9.782 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -15.476 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: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -274.673472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.673472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.673472 (E_RNA) where: Base-Base interactions energy: -188.372 where: short stacking energy: -73.687 Base-Backbone interact. energy: -0.305 local terms energy: -85.997283 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -14.489 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -8.422 tors. eta vs tors. theta energy: -22.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -254.772899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.772899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.772899 (E_RNA) where: Base-Base interactions energy: -169.614 where: short stacking energy: -77.331 Base-Backbone interact. energy: -1.564 local terms energy: -83.594984 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -20.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -227.984493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.984493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.984493 (E_RNA) where: Base-Base interactions energy: -154.316 where: short stacking energy: -66.256 Base-Backbone interact. energy: -0.147 local terms energy: -73.521188 where: bonds (distance) C4'-P energy: -14.507 bonds (distance) P-C4' energy: -9.995 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -15.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -335.399845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.399845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.399845 (E_RNA) where: Base-Base interactions energy: -230.436 where: short stacking energy: -92.743 Base-Backbone interact. energy: -0.002 local terms energy: -104.962023 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -27.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -327.934964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.934964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.934964 (E_RNA) where: Base-Base interactions energy: -230.523 where: short stacking energy: -97.372 Base-Backbone interact. energy: -0.114 local terms energy: -97.297480 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -15.600 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -28.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -320.110349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.110349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.110349 (E_RNA) where: Base-Base interactions energy: -218.686 where: short stacking energy: -88.312 Base-Backbone interact. energy: -1.402 local terms energy: -100.022320 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -11.604 tors. eta vs tors. theta energy: -29.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -317.512073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.512073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.512073 (E_RNA) where: Base-Base interactions energy: -215.572 where: short stacking energy: -83.481 Base-Backbone interact. energy: -0.125 local terms energy: -101.814662 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -24.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -307.114417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.114417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.114417 (E_RNA) where: Base-Base interactions energy: -222.231 where: short stacking energy: -93.098 Base-Backbone interact. energy: -0.394 local terms energy: -84.489467 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -11.567 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -22.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -295.442747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.442747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.442747 (E_RNA) where: Base-Base interactions energy: -201.104 where: short stacking energy: -87.231 Base-Backbone interact. energy: -0.011 local terms energy: -94.327956 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -25.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -284.268364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.268364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.268364 (E_RNA) where: Base-Base interactions energy: -190.613 where: short stacking energy: -77.614 Base-Backbone interact. energy: -0.076 local terms energy: -93.578752 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -22.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -275.793682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.793682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.793682 (E_RNA) where: Base-Base interactions energy: -193.840 where: short stacking energy: -84.192 Base-Backbone interact. energy: -0.092 local terms energy: -81.861680 where: bonds (distance) C4'-P energy: -12.904 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -22.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -232.851665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.851665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.851665 (E_RNA) where: Base-Base interactions energy: -154.534 where: short stacking energy: -69.593 Base-Backbone interact. energy: -0.020 local terms energy: -78.296793 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -6.590 tors. eta vs tors. theta energy: -20.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -230.662944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.662944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.662944 (E_RNA) where: Base-Base interactions energy: -166.462 where: short stacking energy: -74.505 Base-Backbone interact. energy: -0.125 local terms energy: -64.075715 where: bonds (distance) C4'-P energy: -8.858 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -14.488 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -18.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -333.275814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.275814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.275814 (E_RNA) where: Base-Base interactions energy: -233.694 where: short stacking energy: -102.241 Base-Backbone interact. energy: 1.272 local terms energy: -100.853334 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -14.230 tors. eta vs tors. theta energy: -25.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -331.703237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.703237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.703237 (E_RNA) where: Base-Base interactions energy: -228.963 where: short stacking energy: -103.067 Base-Backbone interact. energy: -1.657 local terms energy: -101.084158 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -31.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -331.534184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.534184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.534184 (E_RNA) where: Base-Base interactions energy: -230.467 where: short stacking energy: -94.812 Base-Backbone interact. energy: -0.020 local terms energy: -101.046856 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -25.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -315.859003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.859003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.859003 (E_RNA) where: Base-Base interactions energy: -219.006 where: short stacking energy: -99.731 Base-Backbone interact. energy: -0.012 local terms energy: -96.841109 where: bonds (distance) C4'-P energy: -15.058 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -27.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -310.449040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.449040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.449040 (E_RNA) where: Base-Base interactions energy: -219.270 where: short stacking energy: -85.036 Base-Backbone interact. energy: -0.131 local terms energy: -91.047986 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -15.083 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -17.657 tors. eta vs tors. theta energy: -23.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -301.715276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.715276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.715276 (E_RNA) where: Base-Base interactions energy: -211.028 where: short stacking energy: -82.912 Base-Backbone interact. energy: 1.644 local terms energy: -92.330966 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -14.640 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -25.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -283.154267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.154267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.154267 (E_RNA) where: Base-Base interactions energy: -195.563 where: short stacking energy: -80.593 Base-Backbone interact. energy: -0.023 local terms energy: -87.567938 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -21.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -279.718727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.718727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.718727 (E_RNA) where: Base-Base interactions energy: -199.271 where: short stacking energy: -82.344 Base-Backbone interact. energy: -0.136 local terms energy: -80.311205 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -12.998 flat angles C4'-P-C4' energy: -18.924 flat angles P-C4'-P energy: -11.761 tors. eta vs tors. theta energy: -21.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -227.534917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.534917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.534917 (E_RNA) where: Base-Base interactions energy: -151.279 where: short stacking energy: -66.399 Base-Backbone interact. energy: -0.271 local terms energy: -75.985092 where: bonds (distance) C4'-P energy: -10.881 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -12.390 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: 3 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -240.132761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.132761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.132761 (E_RNA) where: Base-Base interactions energy: -151.562 where: short stacking energy: -64.891 Base-Backbone interact. energy: -0.947 local terms energy: -87.623178 where: bonds (distance) C4'-P energy: -14.262 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -18.928 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: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -327.981917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.981917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.981917 (E_RNA) where: Base-Base interactions energy: -231.451 where: short stacking energy: -92.678 Base-Backbone interact. energy: -0.002 local terms energy: -96.528727 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -27.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -334.542266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.542266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.542266 (E_RNA) where: Base-Base interactions energy: -227.116 where: short stacking energy: -102.092 Base-Backbone interact. energy: 1.384 local terms energy: -108.810289 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -27.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -320.846960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.846960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.846960 (E_RNA) where: Base-Base interactions energy: -222.860 where: short stacking energy: -93.191 Base-Backbone interact. energy: -0.199 local terms energy: -97.787704 where: bonds (distance) C4'-P energy: -15.035 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -28.083 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: 4, replica: 5 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -313.068641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.068641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.068641 (E_RNA) where: Base-Base interactions energy: -216.208 where: short stacking energy: -90.051 Base-Backbone interact. energy: -0.041 local terms energy: -96.819126 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -11.854 flat angles C4'-P-C4' energy: -20.356 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -29.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -314.538987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.538987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.538987 (E_RNA) where: Base-Base interactions energy: -218.611 where: short stacking energy: -83.707 Base-Backbone interact. energy: -0.885 local terms energy: -95.042512 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -26.072 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: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -294.200754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.200754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.200754 (E_RNA) where: Base-Base interactions energy: -207.127 where: short stacking energy: -73.367 Base-Backbone interact. energy: -0.020 local terms energy: -87.053720 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -12.123 tors. eta vs tors. theta energy: -21.585 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: 7, replica: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -270.537277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.537277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.537277 (E_RNA) where: Base-Base interactions energy: -181.377 where: short stacking energy: -74.981 Base-Backbone interact. energy: -0.102 local terms energy: -89.058625 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -14.525 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -20.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -268.887305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.887305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.887305 (E_RNA) where: Base-Base interactions energy: -183.301 where: short stacking energy: -80.802 Base-Backbone interact. energy: 0.038 local terms energy: -85.624647 where: bonds (distance) C4'-P energy: -18.690 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -12.014 tors. eta vs tors. theta energy: -20.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -213.576035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.576035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.576035 (E_RNA) where: Base-Base interactions energy: -138.410 where: short stacking energy: -66.722 Base-Backbone interact. energy: -0.003 local terms energy: -75.163179 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -8.509 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -14.744 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: 250 Temperature: 1.350000 Total energy: -198.847496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.847496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.847496 (E_RNA) where: Base-Base interactions energy: -130.811 where: short stacking energy: -62.113 Base-Backbone interact. energy: -0.785 local terms energy: -67.251071 where: bonds (distance) C4'-P energy: -9.623 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -10.174 tors. eta vs tors. theta energy: -12.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -327.758089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.758089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.758089 (E_RNA) where: Base-Base interactions energy: -225.765 where: short stacking energy: -90.505 Base-Backbone interact. energy: -0.648 local terms energy: -101.345148 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -24.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -328.881185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.881185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.881185 (E_RNA) where: Base-Base interactions energy: -227.867 where: short stacking energy: -99.739 Base-Backbone interact. energy: -0.609 local terms energy: -100.405600 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -19.273 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -29.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -319.346686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.346686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.346686 (E_RNA) where: Base-Base interactions energy: -219.740 where: short stacking energy: -93.564 Base-Backbone interact. energy: 0.230 local terms energy: -99.836627 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -28.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -314.719510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.719510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.719510 (E_RNA) where: Base-Base interactions energy: -213.479 where: short stacking energy: -90.677 Base-Backbone interact. energy: -0.732 local terms energy: -100.508799 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -26.203 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: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -300.131815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.131815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.131815 (E_RNA) where: Base-Base interactions energy: -210.169 where: short stacking energy: -82.662 Base-Backbone interact. energy: 0.041 local terms energy: -90.003828 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -23.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -289.773740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.773740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.773740 (E_RNA) where: Base-Base interactions energy: -206.757 where: short stacking energy: -79.358 Base-Backbone interact. energy: -0.214 local terms energy: -82.801974 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -12.655 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -22.362 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: 7, replica: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -296.018461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.018461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.018461 (E_RNA) where: Base-Base interactions energy: -196.970 where: short stacking energy: -80.513 Base-Backbone interact. energy: -0.240 local terms energy: -98.809038 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -20.331 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: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -279.006304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.006304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.006304 (E_RNA) where: Base-Base interactions energy: -193.071 where: short stacking energy: -81.095 Base-Backbone interact. energy: -0.030 local terms energy: -85.904877 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -14.158 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -24.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -188.814454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.814454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.814454 (E_RNA) where: Base-Base interactions energy: -115.768 where: short stacking energy: -54.847 Base-Backbone interact. energy: 0.525 local terms energy: -73.571518 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -8.710 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: 3 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -187.876814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.876814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.876814 (E_RNA) where: Base-Base interactions energy: -126.700 where: short stacking energy: -52.295 Base-Backbone interact. energy: -0.075 local terms energy: -61.101353 where: bonds (distance) C4'-P energy: -12.016 bonds (distance) P-C4' energy: -12.335 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -6.083 tors. eta vs tors. theta energy: -10.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -335.522089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.522089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.522089 (E_RNA) where: Base-Base interactions energy: -231.122 where: short stacking energy: -99.201 Base-Backbone interact. energy: 0.743 local terms energy: -105.142659 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -29.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -315.107265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.107265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.107265 (E_RNA) where: Base-Base interactions energy: -219.080 where: short stacking energy: -87.613 Base-Backbone interact. energy: -0.052 local terms energy: -95.975533 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -20.203 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -23.151 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: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -307.142488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.142488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.142488 (E_RNA) where: Base-Base interactions energy: -214.328 where: short stacking energy: -86.986 Base-Backbone interact. energy: -0.064 local terms energy: -92.749745 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -23.849 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: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -312.955224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.955224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.955224 (E_RNA) where: Base-Base interactions energy: -216.618 where: short stacking energy: -95.617 Base-Backbone interact. energy: -0.790 local terms energy: -95.546762 where: bonds (distance) C4'-P energy: -17.439 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -18.766 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -27.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -301.043448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.043448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.043448 (E_RNA) where: Base-Base interactions energy: -210.880 where: short stacking energy: -93.024 Base-Backbone interact. energy: -0.168 local terms energy: -89.995073 where: bonds (distance) C4'-P energy: -11.422 bonds (distance) P-C4' energy: -17.543 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -26.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -294.954892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.954892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.954892 (E_RNA) where: Base-Base interactions energy: -204.781 where: short stacking energy: -87.548 Base-Backbone interact. energy: -0.994 local terms energy: -89.180112 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -9.795 tors. eta vs tors. theta energy: -24.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -275.042538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.042538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.042538 (E_RNA) where: Base-Base interactions energy: -204.217 where: short stacking energy: -83.441 Base-Backbone interact. energy: 0.284 local terms energy: -71.110313 where: bonds (distance) C4'-P energy: -6.116 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -16.127 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -22.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -295.206968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.206968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.206968 (E_RNA) where: Base-Base interactions energy: -203.577 where: short stacking energy: -87.704 Base-Backbone interact. energy: -0.004 local terms energy: -91.626099 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -27.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -190.854724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.854724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.854724 (E_RNA) where: Base-Base interactions energy: -128.888 where: short stacking energy: -58.761 Base-Backbone interact. energy: -0.096 local terms energy: -61.870728 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -12.593 flat angles P-C4'-P energy: -4.642 tors. eta vs tors. theta energy: -7.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -220.131042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.131042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.131042 (E_RNA) where: Base-Base interactions energy: -147.710 where: short stacking energy: -61.262 Base-Backbone interact. energy: 0.893 local terms energy: -73.314255 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -10.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -331.671439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.671439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.671439 (E_RNA) where: Base-Base interactions energy: -234.422 where: short stacking energy: -97.401 Base-Backbone interact. energy: -0.010 local terms energy: -97.239819 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -19.799 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -22.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -321.195002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.195002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.195002 (E_RNA) where: Base-Base interactions energy: -219.047 where: short stacking energy: -94.968 Base-Backbone interact. energy: -0.086 local terms energy: -102.061792 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -24.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -319.897117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.897117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.897117 (E_RNA) where: Base-Base interactions energy: -222.792 where: short stacking energy: -86.729 Base-Backbone interact. energy: -0.213 local terms energy: -96.892807 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -13.543 tors. eta vs tors. theta energy: -23.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -315.180519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.180519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.180519 (E_RNA) where: Base-Base interactions energy: -214.677 where: short stacking energy: -99.753 Base-Backbone interact. energy: -0.073 local terms energy: -100.429867 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -29.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -302.231534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.231534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.231534 (E_RNA) where: Base-Base interactions energy: -213.394 where: short stacking energy: -85.117 Base-Backbone interact. energy: -0.096 local terms energy: -88.741199 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -23.333 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: 253 Temperature: 1.150000 Total energy: -297.463796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.463796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.463796 (E_RNA) where: Base-Base interactions energy: -218.447 where: short stacking energy: -83.171 Base-Backbone interact. energy: -0.117 local terms energy: -78.899747 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -12.425 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -24.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -290.624730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.624730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.624730 (E_RNA) where: Base-Base interactions energy: -197.431 where: short stacking energy: -84.937 Base-Backbone interact. energy: -0.109 local terms energy: -93.084825 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -24.136 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: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -291.160940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.160940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.160940 (E_RNA) where: Base-Base interactions energy: -199.140 where: short stacking energy: -89.859 Base-Backbone interact. energy: -0.000 local terms energy: -92.021066 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -23.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -184.872576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.872576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.872576 (E_RNA) where: Base-Base interactions energy: -124.586 where: short stacking energy: -58.368 Base-Backbone interact. energy: -0.350 local terms energy: -59.937306 where: bonds (distance) C4'-P energy: -8.028 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -7.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -229.258402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.258402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.258402 (E_RNA) where: Base-Base interactions energy: -154.375 where: short stacking energy: -66.440 Base-Backbone interact. energy: -0.536 local terms energy: -74.347749 where: bonds (distance) C4'-P energy: -16.445 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -5.552 tors. eta vs tors. theta energy: -18.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -332.233789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.233789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.233789 (E_RNA) where: Base-Base interactions energy: -229.671 where: short stacking energy: -103.610 Base-Backbone interact. energy: -0.025 local terms energy: -102.538523 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -28.793 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: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -331.907030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.907030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.907030 (E_RNA) where: Base-Base interactions energy: -225.952 where: short stacking energy: -100.191 Base-Backbone interact. energy: -0.785 local terms energy: -105.170964 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -30.127 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: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -314.773292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.773292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.773292 (E_RNA) where: Base-Base interactions energy: -216.083 where: short stacking energy: -100.175 Base-Backbone interact. energy: -0.076 local terms energy: -98.614303 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -28.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -306.262185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.262185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.262185 (E_RNA) where: Base-Base interactions energy: -208.934 where: short stacking energy: -92.017 Base-Backbone interact. energy: -0.017 local terms energy: -97.311592 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -25.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -290.427789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.427789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.427789 (E_RNA) where: Base-Base interactions energy: -193.527 where: short stacking energy: -79.055 Base-Backbone interact. energy: -0.176 local terms energy: -96.724788 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -19.006 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -25.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -300.318202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.318202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.318202 (E_RNA) where: Base-Base interactions energy: -209.669 where: short stacking energy: -87.138 Base-Backbone interact. energy: -0.748 local terms energy: -89.900920 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -14.894 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -24.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -300.304753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.304753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.304753 (E_RNA) where: Base-Base interactions energy: -208.075 where: short stacking energy: -86.268 Base-Backbone interact. energy: -0.013 local terms energy: -92.216865 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -14.613 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -28.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -267.305432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.305432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.305432 (E_RNA) where: Base-Base interactions energy: -193.937 where: short stacking energy: -74.534 Base-Backbone interact. energy: -0.091 local terms energy: -73.277716 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -13.759 flat angles C4'-P-C4' energy: -10.854 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -23.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -231.785806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.785806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.785806 (E_RNA) where: Base-Base interactions energy: -151.566 where: short stacking energy: -71.738 Base-Backbone interact. energy: -0.360 local terms energy: -79.860432 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -13.959 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -8.172 tors. eta vs tors. theta energy: -20.958 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: 254 Temperature: 1.350000 Total energy: -221.297479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.297479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.297479 (E_RNA) where: Base-Base interactions energy: -145.122 where: short stacking energy: -62.847 Base-Backbone interact. energy: -0.443 local terms energy: -75.732156 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -11.920 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -12.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -335.151563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.151563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.151563 (E_RNA) where: Base-Base interactions energy: -228.187 where: short stacking energy: -99.140 Base-Backbone interact. energy: -0.043 local terms energy: -106.921717 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -28.087 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: 10 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -331.457865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.457865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.457865 (E_RNA) where: Base-Base interactions energy: -225.015 where: short stacking energy: -98.697 Base-Backbone interact. energy: -0.593 local terms energy: -105.849784 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -21.133 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -30.069 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: 3, replica: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -326.220363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.220363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.220363 (E_RNA) where: Base-Base interactions energy: -223.041 where: short stacking energy: -95.728 Base-Backbone interact. energy: -0.005 local terms energy: -103.173706 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -30.919 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: 4, replica: 2 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -324.052183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.052183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.052183 (E_RNA) where: Base-Base interactions energy: -226.002 where: short stacking energy: -88.071 Base-Backbone interact. energy: -0.081 local terms energy: -97.969172 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -21.198 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -22.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -304.235163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.235163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.235163 (E_RNA) where: Base-Base interactions energy: -214.624 where: short stacking energy: -93.660 Base-Backbone interact. energy: -0.365 local terms energy: -89.246048 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -23.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -297.919668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.919668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.919668 (E_RNA) where: Base-Base interactions energy: -211.106 where: short stacking energy: -79.861 Base-Backbone interact. energy: -0.685 local terms energy: -86.128235 where: bonds (distance) C4'-P energy: -13.545 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -19.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -280.339722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.339722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.339722 (E_RNA) where: Base-Base interactions energy: -197.059 where: short stacking energy: -82.517 Base-Backbone interact. energy: -0.055 local terms energy: -83.226134 where: bonds (distance) C4'-P energy: -16.159 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -21.665 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: 1 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -286.281559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.281559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.281559 (E_RNA) where: Base-Base interactions energy: -206.274 where: short stacking energy: -90.315 Base-Backbone interact. energy: -0.007 local terms energy: -80.001306 where: bonds (distance) C4'-P energy: -12.087 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -12.864 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: 9, replica: 6 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -222.524123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.524123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.524123 (E_RNA) where: Base-Base interactions energy: -145.306 where: short stacking energy: -63.272 Base-Backbone interact. energy: -0.036 local terms energy: -77.181700 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -7.428 tors. eta vs tors. theta energy: -13.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -251.913948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.913948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.913948 (E_RNA) where: Base-Base interactions energy: -190.734 where: short stacking energy: -69.575 Base-Backbone interact. energy: -0.148 local terms energy: -61.031952 where: bonds (distance) C4'-P energy: -9.006 bonds (distance) P-C4' energy: -11.767 flat angles C4'-P-C4' energy: -13.327 flat angles P-C4'-P energy: -5.091 tors. eta vs tors. theta energy: -21.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -332.308909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.308909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.308909 (E_RNA) where: Base-Base interactions energy: -226.980 where: short stacking energy: -104.760 Base-Backbone interact. energy: -0.350 local terms energy: -104.979453 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -14.694 tors. eta vs tors. theta energy: -28.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -326.046788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.046788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.046788 (E_RNA) where: Base-Base interactions energy: -218.140 where: short stacking energy: -95.262 Base-Backbone interact. energy: -0.075 local terms energy: -107.831684 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -28.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -325.254057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.254057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.254057 (E_RNA) where: Base-Base interactions energy: -228.327 where: short stacking energy: -102.957 Base-Backbone interact. energy: -0.001 local terms energy: -96.926552 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -28.976 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: 256 Temperature: 1.050000 Total energy: -322.570982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.570982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.570982 (E_RNA) where: Base-Base interactions energy: -228.463 where: short stacking energy: -78.525 Base-Backbone interact. energy: -0.125 local terms energy: -93.982485 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -20.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -311.511489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.511489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.511489 (E_RNA) where: Base-Base interactions energy: -213.384 where: short stacking energy: -90.981 Base-Backbone interact. energy: -0.044 local terms energy: -98.083984 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -29.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -302.193501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.193501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.193501 (E_RNA) where: Base-Base interactions energy: -215.185 where: short stacking energy: -85.837 Base-Backbone interact. energy: -0.100 local terms energy: -86.908923 where: bonds (distance) C4'-P energy: -13.889 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -22.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -279.087001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.087001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.087001 (E_RNA) where: Base-Base interactions energy: -184.352 where: short stacking energy: -71.355 Base-Backbone interact. energy: -0.235 local terms energy: -94.500523 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -21.323 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -18.337 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: 5 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -300.655110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.655110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.655110 (E_RNA) where: Base-Base interactions energy: -205.791 where: short stacking energy: -91.366 Base-Backbone interact. energy: -0.284 local terms energy: -94.580341 where: bonds (distance) C4'-P energy: -13.054 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -27.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -275.627974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.627974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.627974 (E_RNA) where: Base-Base interactions energy: -197.198 where: short stacking energy: -84.019 Base-Backbone interact. energy: -0.429 local terms energy: -78.000568 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -10.228 flat angles C4'-P-C4' energy: -19.134 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -17.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -231.140433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.140433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.140433 (E_RNA) where: Base-Base interactions energy: -155.170 where: short stacking energy: -71.320 Base-Backbone interact. energy: -0.115 local terms energy: -75.855858 where: bonds (distance) C4'-P energy: -12.821 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -16.554 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -18.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -333.603697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.603697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.603697 (E_RNA) where: Base-Base interactions energy: -231.770 where: short stacking energy: -102.633 Base-Backbone interact. energy: -0.015 local terms energy: -101.818092 where: bonds (distance) C4'-P energy: -17.048 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -27.140 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: 2, replica: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -328.918488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.918488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.918488 (E_RNA) where: Base-Base interactions energy: -230.141 where: short stacking energy: -91.169 Base-Backbone interact. energy: -0.089 local terms energy: -98.688425 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -26.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -320.612763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.612763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.612763 (E_RNA) where: Base-Base interactions energy: -222.408 where: short stacking energy: -99.603 Base-Backbone interact. energy: -0.009 local terms energy: -98.195291 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -13.863 tors. eta vs tors. theta energy: -26.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -321.584519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.584519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.584519 (E_RNA) where: Base-Base interactions energy: -223.230 where: short stacking energy: -92.261 Base-Backbone interact. energy: 0.347 local terms energy: -98.701001 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -27.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -315.809808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.809808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.809808 (E_RNA) where: Base-Base interactions energy: -229.848 where: short stacking energy: -90.246 Base-Backbone interact. energy: -1.003 local terms energy: -84.959485 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -16.170 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -22.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -302.575396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.575396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.575396 (E_RNA) where: Base-Base interactions energy: -211.388 where: short stacking energy: -80.334 Base-Backbone interact. energy: 0.923 local terms energy: -92.110175 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -20.002 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -24.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -275.169299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.169299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.169299 (E_RNA) where: Base-Base interactions energy: -191.616 where: short stacking energy: -77.968 Base-Backbone interact. energy: -0.415 local terms energy: -83.138166 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -19.461 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: 8, replica: 3 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -283.312882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.312882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.312882 (E_RNA) where: Base-Base interactions energy: -196.152 where: short stacking energy: -78.970 Base-Backbone interact. energy: -0.884 local terms energy: -86.276605 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -21.792 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: 257 Temperature: 1.300000 Total energy: -286.329364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.329364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.329364 (E_RNA) where: Base-Base interactions energy: -196.213 where: short stacking energy: -82.133 Base-Backbone interact. energy: -0.112 local terms energy: -90.004531 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -24.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -209.254049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.254049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.254049 (E_RNA) where: Base-Base interactions energy: -141.410 where: short stacking energy: -58.488 Base-Backbone interact. energy: -0.236 local terms energy: -67.608623 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -4.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -327.047022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.047022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.047022 (E_RNA) where: Base-Base interactions energy: -228.782 where: short stacking energy: -96.493 Base-Backbone interact. energy: -0.148 local terms energy: -98.117374 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -26.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -325.157371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.157371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.157371 (E_RNA) where: Base-Base interactions energy: -229.700 where: short stacking energy: -101.130 Base-Backbone interact. energy: -0.033 local terms energy: -95.424023 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -31.019 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: 258 Temperature: 1.000000 Total energy: -313.533117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.533117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.533117 (E_RNA) where: Base-Base interactions energy: -212.404 where: short stacking energy: -90.010 Base-Backbone interact. energy: -0.093 local terms energy: -101.036081 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -16.507 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -27.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -317.430984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.430984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.430984 (E_RNA) where: Base-Base interactions energy: -223.298 where: short stacking energy: -91.398 Base-Backbone interact. energy: -1.255 local terms energy: -92.877365 where: bonds (distance) C4'-P energy: -10.339 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -26.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -302.263266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.263266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.263266 (E_RNA) where: Base-Base interactions energy: -213.923 where: short stacking energy: -99.268 Base-Backbone interact. energy: -0.128 local terms energy: -88.211729 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: -28.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -293.721286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.721286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.721286 (E_RNA) where: Base-Base interactions energy: -213.706 where: short stacking energy: -82.614 Base-Backbone interact. energy: -0.705 local terms energy: -79.310815 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -14.218 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -19.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -273.122357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.122357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.122357 (E_RNA) where: Base-Base interactions energy: -190.772 where: short stacking energy: -85.475 Base-Backbone interact. energy: -0.321 local terms energy: -82.029580 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -13.535 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -21.197 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: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -281.660493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.660493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.660493 (E_RNA) where: Base-Base interactions energy: -190.952 where: short stacking energy: -77.284 Base-Backbone interact. energy: -0.892 local terms energy: -89.815703 where: bonds (distance) C4'-P energy: -16.093 bonds (distance) P-C4' energy: -13.608 flat angles C4'-P-C4' energy: -19.884 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -22.719 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: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -238.916347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.916347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.916347 (E_RNA) where: Base-Base interactions energy: -171.420 where: short stacking energy: -67.769 Base-Backbone interact. energy: -0.489 local terms energy: -67.007054 where: bonds (distance) C4'-P energy: -10.352 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -18.121 flat angles P-C4'-P energy: -7.180 tors. eta vs tors. theta energy: -15.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -198.608204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.608204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.608204 (E_RNA) where: Base-Base interactions energy: -126.434 where: short stacking energy: -52.809 Base-Backbone interact. energy: -0.386 local terms energy: -71.787654 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -8.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -330.652176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.652176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.652176 (E_RNA) where: Base-Base interactions energy: -226.218 where: short stacking energy: -99.984 Base-Backbone interact. energy: -0.487 local terms energy: -103.946889 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -28.478 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: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -327.264707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.264707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.264707 (E_RNA) where: Base-Base interactions energy: -226.931 where: short stacking energy: -99.771 Base-Backbone interact. energy: 0.443 local terms energy: -100.777091 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -29.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -320.212039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.212039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.212039 (E_RNA) where: Base-Base interactions energy: -225.387 where: short stacking energy: -95.819 Base-Backbone interact. energy: -0.017 local terms energy: -94.808650 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -25.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -312.606283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.606283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.606283 (E_RNA) where: Base-Base interactions energy: -221.345 where: short stacking energy: -88.773 Base-Backbone interact. energy: -0.011 local terms energy: -91.250895 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -27.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -306.012672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.012672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.012672 (E_RNA) where: Base-Base interactions energy: -208.715 where: short stacking energy: -84.272 Base-Backbone interact. energy: -0.002 local terms energy: -97.296171 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -24.643 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: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -303.185755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.185755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.185755 (E_RNA) where: Base-Base interactions energy: -197.662 where: short stacking energy: -86.024 Base-Backbone interact. energy: -0.082 local terms energy: -105.441313 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -26.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -292.859945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.859945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.859945 (E_RNA) where: Base-Base interactions energy: -208.555 where: short stacking energy: -88.184 Base-Backbone interact. energy: -0.001 local terms energy: -84.303788 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -13.061 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -26.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -226.454056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.454056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.454056 (E_RNA) where: Base-Base interactions energy: -154.559 where: short stacking energy: -59.430 Base-Backbone interact. energy: -0.415 local terms energy: -71.479813 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -5.138 tors. eta vs tors. theta energy: -10.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -223.410794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.410794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.410794 (E_RNA) where: Base-Base interactions energy: -144.902 where: short stacking energy: -66.140 Base-Backbone interact. energy: -0.009 local terms energy: -78.499590 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -20.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -187.160084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.160084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.160084 (E_RNA) where: Base-Base interactions energy: -125.262 where: short stacking energy: -47.143 Base-Backbone interact. energy: -0.519 local terms energy: -61.379685 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -14.808 flat angles C4'-P-C4' energy: -13.528 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -5.191 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: 260 Temperature: 0.900000 Total energy: -328.370686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.370686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.370686 (E_RNA) where: Base-Base interactions energy: -229.252 where: short stacking energy: -97.729 Base-Backbone interact. energy: -0.245 local terms energy: -98.873267 where: bonds (distance) C4'-P energy: -15.217 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -29.272 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: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -326.650132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.650132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.650132 (E_RNA) where: Base-Base interactions energy: -226.097 where: short stacking energy: -94.343 Base-Backbone interact. energy: -0.575 local terms energy: -99.977916 where: bonds (distance) C4'-P energy: -17.530 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -26.730 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: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -328.660556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.660556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.660556 (E_RNA) where: Base-Base interactions energy: -228.519 where: short stacking energy: -98.511 Base-Backbone interact. energy: -0.018 local terms energy: -100.123258 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -27.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -319.647149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.647149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.647149 (E_RNA) where: Base-Base interactions energy: -229.161 where: short stacking energy: -85.925 Base-Backbone interact. energy: -0.496 local terms energy: -89.990583 where: bonds (distance) C4'-P energy: -16.767 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -26.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -309.213993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.213993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.213993 (E_RNA) where: Base-Base interactions energy: -208.898 where: short stacking energy: -88.737 Base-Backbone interact. energy: -0.213 local terms energy: -100.102877 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -14.715 tors. eta vs tors. theta energy: -26.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -299.060273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.060273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.060273 (E_RNA) where: Base-Base interactions energy: -210.570 where: short stacking energy: -86.344 Base-Backbone interact. energy: -0.189 local terms energy: -88.301415 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -27.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -285.190495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.190495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.190495 (E_RNA) where: Base-Base interactions energy: -194.924 where: short stacking energy: -76.955 Base-Backbone interact. energy: -0.849 local terms energy: -89.417197 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -21.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -288.727925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.727925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.727925 (E_RNA) where: Base-Base interactions energy: -211.589 where: short stacking energy: -82.750 Base-Backbone interact. energy: -1.452 local terms energy: -75.686742 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -18.403 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: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -239.373031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.373031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.373031 (E_RNA) where: Base-Base interactions energy: -158.989 where: short stacking energy: -67.399 Base-Backbone interact. energy: 0.388 local terms energy: -80.771947 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -12.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -191.503362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.503362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.503362 (E_RNA) where: Base-Base interactions energy: -129.116 where: short stacking energy: -56.883 Base-Backbone interact. energy: -0.135 local terms energy: -62.252348 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -11.729 flat angles C4'-P-C4' energy: -11.838 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -14.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -323.141765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.141765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.141765 (E_RNA) where: Base-Base interactions energy: -218.184 where: short stacking energy: -89.707 Base-Backbone interact. energy: -0.020 local terms energy: -104.937645 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -26.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -324.981569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.981569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.981569 (E_RNA) where: Base-Base interactions energy: -223.376 where: short stacking energy: -97.477 Base-Backbone interact. energy: -0.001 local terms energy: -101.605077 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -28.522 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: 4 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -325.898838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.898838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.898838 (E_RNA) where: Base-Base interactions energy: -221.569 where: short stacking energy: -92.972 Base-Backbone interact. energy: -0.001 local terms energy: -104.329587 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -29.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -318.425207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.425207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.425207 (E_RNA) where: Base-Base interactions energy: -227.744 where: short stacking energy: -86.148 Base-Backbone interact. energy: -0.379 local terms energy: -90.302496 where: bonds (distance) C4'-P energy: -10.924 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -24.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -310.112276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.112276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.112276 (E_RNA) where: Base-Base interactions energy: -216.466 where: short stacking energy: -85.307 Base-Backbone interact. energy: -0.962 local terms energy: -92.684151 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -24.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -283.341639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.341639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.341639 (E_RNA) where: Base-Base interactions energy: -201.321 where: short stacking energy: -80.852 Base-Backbone interact. energy: -0.236 local terms energy: -81.784636 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -21.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -277.709145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.709145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.709145 (E_RNA) where: Base-Base interactions energy: -196.418 where: short stacking energy: -74.844 Base-Backbone interact. energy: -0.197 local terms energy: -81.094772 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -15.729 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -16.568 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: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -290.656527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.656527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.656527 (E_RNA) where: Base-Base interactions energy: -212.787 where: short stacking energy: -79.992 Base-Backbone interact. energy: 0.319 local terms energy: -78.188723 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -14.413 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -18.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -233.251141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.251141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.251141 (E_RNA) where: Base-Base interactions energy: -156.950 where: short stacking energy: -63.574 Base-Backbone interact. energy: -0.059 local terms energy: -76.241605 where: bonds (distance) C4'-P energy: -10.188 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -21.766 flat angles P-C4'-P energy: -9.613 tors. eta vs tors. theta energy: -16.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -179.123471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.123471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.123471 (E_RNA) where: Base-Base interactions energy: -113.242 where: short stacking energy: -48.046 Base-Backbone interact. energy: 0.390 local terms energy: -66.271462 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -12.691 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: -4.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -335.461303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.461303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.461303 (E_RNA) where: Base-Base interactions energy: -229.564 where: short stacking energy: -105.062 Base-Backbone interact. energy: -0.006 local terms energy: -105.891425 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -29.345 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: 262 Temperature: 0.950000 Total energy: -319.617297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.617297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.617297 (E_RNA) where: Base-Base interactions energy: -229.379 where: short stacking energy: -97.531 Base-Backbone interact. energy: -0.679 local terms energy: -89.558704 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -11.291 tors. eta vs tors. theta energy: -25.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -316.887212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.887212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.887212 (E_RNA) where: Base-Base interactions energy: -223.191 where: short stacking energy: -87.251 Base-Backbone interact. energy: -0.243 local terms energy: -93.453589 where: bonds (distance) C4'-P energy: -17.472 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: -22.793 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: 4 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -310.201269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.201269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.201269 (E_RNA) where: Base-Base interactions energy: -221.544 where: short stacking energy: -91.056 Base-Backbone interact. energy: -0.020 local terms energy: -88.637653 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -20.480 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: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -305.938646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.938646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.938646 (E_RNA) where: Base-Base interactions energy: -211.411 where: short stacking energy: -87.268 Base-Backbone interact. energy: -0.104 local terms energy: -94.424396 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -25.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -299.776745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.776745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.776745 (E_RNA) where: Base-Base interactions energy: -214.427 where: short stacking energy: -82.459 Base-Backbone interact. energy: -0.091 local terms energy: -85.258428 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -21.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -284.774972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.774972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.774972 (E_RNA) where: Base-Base interactions energy: -211.671 where: short stacking energy: -73.208 Base-Backbone interact. energy: 4.513 local terms energy: -77.616931 where: bonds (distance) C4'-P energy: -11.859 bonds (distance) P-C4' energy: -19.153 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -8.508 tors. eta vs tors. theta energy: -18.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -276.406917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.406917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.406917 (E_RNA) where: Base-Base interactions energy: -193.636 where: short stacking energy: -85.059 Base-Backbone interact. energy: -0.047 local terms energy: -82.723303 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -20.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -219.785533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.785533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.785533 (E_RNA) where: Base-Base interactions energy: -138.701 where: short stacking energy: -64.533 Base-Backbone interact. energy: -0.109 local terms energy: -80.975443 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -7.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -133.777088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.777088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.777088 (E_RNA) where: Base-Base interactions energy: -66.113 where: short stacking energy: -37.421 Base-Backbone interact. energy: -0.272 local terms energy: -67.392250 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -9.311 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -8.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -333.719720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.719720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.719720 (E_RNA) where: Base-Base interactions energy: -239.791 where: short stacking energy: -105.760 Base-Backbone interact. energy: -0.845 local terms energy: -93.083743 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -26.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -316.934784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.934784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.934784 (E_RNA) where: Base-Base interactions energy: -222.388 where: short stacking energy: -88.972 Base-Backbone interact. energy: -0.239 local terms energy: -94.308554 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -8.376 tors. eta vs tors. theta energy: -29.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -311.761696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.761696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.761696 (E_RNA) where: Base-Base interactions energy: -217.643 where: short stacking energy: -85.372 Base-Backbone interact. energy: -0.233 local terms energy: -93.885184 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -21.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -313.406606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.406606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.406606 (E_RNA) where: Base-Base interactions energy: -215.621 where: short stacking energy: -82.248 Base-Backbone interact. energy: -0.253 local terms energy: -97.533314 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -13.230 tors. eta vs tors. theta energy: -25.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -313.032094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.032094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.032094 (E_RNA) where: Base-Base interactions energy: -220.943 where: short stacking energy: -92.703 Base-Backbone interact. energy: -1.083 local terms energy: -91.005889 where: bonds (distance) C4'-P energy: -15.102 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -27.308 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: 6, replica: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -301.125180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.125180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.125180 (E_RNA) where: Base-Base interactions energy: -203.294 where: short stacking energy: -78.402 Base-Backbone interact. energy: 0.423 local terms energy: -98.254340 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -22.718 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: 2 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -286.870732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.870732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.870732 (E_RNA) where: Base-Base interactions energy: -197.376 where: short stacking energy: -77.172 Base-Backbone interact. energy: -0.088 local terms energy: -89.406545 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -19.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -284.757263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.757263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.757263 (E_RNA) where: Base-Base interactions energy: -204.721 where: short stacking energy: -80.446 Base-Backbone interact. energy: -0.081 local terms energy: -79.954989 where: bonds (distance) C4'-P energy: -12.113 bonds (distance) P-C4' energy: -10.205 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -26.663 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: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -191.485719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.485719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.485719 (E_RNA) where: Base-Base interactions energy: -116.750 where: short stacking energy: -60.312 Base-Backbone interact. energy: -0.161 local terms energy: -74.574850 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -14.757 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -11.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -94.715062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.715062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.715062 (E_RNA) where: Base-Base interactions energy: -33.022 where: short stacking energy: -33.299 Base-Backbone interact. energy: -0.182 local terms energy: -61.510874 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -16.592 flat angles C4'-P-C4' energy: -14.546 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -2.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -334.446490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.446490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.446490 (E_RNA) where: Base-Base interactions energy: -231.109 where: short stacking energy: -95.088 Base-Backbone interact. energy: 1.537 local terms energy: -104.874213 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -27.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -327.932459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.932459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.932459 (E_RNA) where: Base-Base interactions energy: -231.134 where: short stacking energy: -98.162 Base-Backbone interact. energy: -0.002 local terms energy: -96.796234 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -17.369 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -29.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -321.348433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.348433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.348433 (E_RNA) where: Base-Base interactions energy: -225.173 where: short stacking energy: -88.301 Base-Backbone interact. energy: 0.475 local terms energy: -96.649627 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -20.055 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -24.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -314.328343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.328343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.328343 (E_RNA) where: Base-Base interactions energy: -217.197 where: short stacking energy: -84.515 Base-Backbone interact. energy: -0.008 local terms energy: -97.122948 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -18.471 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -25.090 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: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -307.737635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.737635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.737635 (E_RNA) where: Base-Base interactions energy: -222.223 where: short stacking energy: -88.356 Base-Backbone interact. energy: -0.382 local terms energy: -85.132685 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -19.291 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -23.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -298.738357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.738357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.738357 (E_RNA) where: Base-Base interactions energy: -201.667 where: short stacking energy: -77.372 Base-Backbone interact. energy: -0.159 local terms energy: -96.912199 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -22.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -280.058204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.058204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.058204 (E_RNA) where: Base-Base interactions energy: -193.568 where: short stacking energy: -78.703 Base-Backbone interact. energy: -0.056 local terms energy: -86.434241 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -23.594 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: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -280.688545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.688545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.688545 (E_RNA) where: Base-Base interactions energy: -199.858 where: short stacking energy: -84.167 Base-Backbone interact. energy: -0.072 local terms energy: -80.758173 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -12.682 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -23.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -187.557883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.557883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.557883 (E_RNA) where: Base-Base interactions energy: -119.843 where: short stacking energy: -57.469 Base-Backbone interact. energy: -0.369 local terms energy: -67.346175 where: bonds (distance) C4'-P energy: -15.029 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -14.883 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -9.850 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: 6 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -114.686207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.686207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.686207 (E_RNA) where: Base-Base interactions energy: -54.271 where: short stacking energy: -31.423 Base-Backbone interact. energy: -0.377 local terms energy: -60.038331 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -12.281 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -2.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -331.106140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.106140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.106140 (E_RNA) where: Base-Base interactions energy: -230.653 where: short stacking energy: -100.118 Base-Backbone interact. energy: -0.001 local terms energy: -100.452768 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -27.029 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: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -324.800609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.800609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.800609 (E_RNA) where: Base-Base interactions energy: -233.768 where: short stacking energy: -87.236 Base-Backbone interact. energy: -0.147 local terms energy: -90.886112 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -17.560 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -11.828 tors. eta vs tors. theta energy: -23.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -312.054592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.054592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.054592 (E_RNA) where: Base-Base interactions energy: -222.561 where: short stacking energy: -94.210 Base-Backbone interact. energy: -0.019 local terms energy: -89.474432 where: bonds (distance) C4'-P energy: -12.650 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -28.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -310.596511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.596511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.596511 (E_RNA) where: Base-Base interactions energy: -226.456 where: short stacking energy: -93.638 Base-Backbone interact. energy: -0.034 local terms energy: -84.106321 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -16.247 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -23.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -312.714256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.714256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.714256 (E_RNA) where: Base-Base interactions energy: -221.651 where: short stacking energy: -88.773 Base-Backbone interact. energy: -0.518 local terms energy: -90.544717 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -25.331 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: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -294.701422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.701422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.701422 (E_RNA) where: Base-Base interactions energy: -206.857 where: short stacking energy: -86.022 Base-Backbone interact. energy: -0.550 local terms energy: -87.294434 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -6.237 tors. eta vs tors. theta energy: -26.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -295.765371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.765371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.765371 (E_RNA) where: Base-Base interactions energy: -215.831 where: short stacking energy: -90.375 Base-Backbone interact. energy: -0.149 local terms energy: -79.785233 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -16.384 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -22.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -285.128457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.128457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.128457 (E_RNA) where: Base-Base interactions energy: -207.534 where: short stacking energy: -79.546 Base-Backbone interact. energy: -0.431 local terms energy: -77.163630 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -11.571 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -21.501 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: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -201.468064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.468064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.468064 (E_RNA) where: Base-Base interactions energy: -127.404 where: short stacking energy: -64.631 Base-Backbone interact. energy: 0.177 local terms energy: -74.241692 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -12.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -92.268279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.268279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.268279 (E_RNA) where: Base-Base interactions energy: -30.592 where: short stacking energy: -29.357 Base-Backbone interact. energy: -0.434 local terms energy: -61.241751 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -18.810 flat angles P-C4'-P energy: -7.938 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: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -332.837335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.837335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.837335 (E_RNA) where: Base-Base interactions energy: -224.203 where: short stacking energy: -90.346 Base-Backbone interact. energy: -0.029 local terms energy: -108.605767 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -24.437 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -28.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -325.069235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.069235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.069235 (E_RNA) where: Base-Base interactions energy: -229.199 where: short stacking energy: -90.389 Base-Backbone interact. energy: -0.003 local terms energy: -95.867759 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -26.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -323.212486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.212486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.212486 (E_RNA) where: Base-Base interactions energy: -219.122 where: short stacking energy: -87.249 Base-Backbone interact. energy: -0.144 local terms energy: -103.946454 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -25.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -314.635890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.635890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.635890 (E_RNA) where: Base-Base interactions energy: -221.541 where: short stacking energy: -95.246 Base-Backbone interact. energy: 0.570 local terms energy: -93.664807 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -24.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -288.132734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.132734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.132734 (E_RNA) where: Base-Base interactions energy: -196.977 where: short stacking energy: -68.647 Base-Backbone interact. energy: -0.240 local terms energy: -90.916094 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -19.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -310.606864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.606864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.606864 (E_RNA) where: Base-Base interactions energy: -219.730 where: short stacking energy: -93.676 Base-Backbone interact. energy: -0.143 local terms energy: -90.734288 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -13.384 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -26.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -283.629122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.629122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.629122 (E_RNA) where: Base-Base interactions energy: -205.129 where: short stacking energy: -82.785 Base-Backbone interact. energy: -0.046 local terms energy: -78.454923 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -23.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -301.323996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.323996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.323996 (E_RNA) where: Base-Base interactions energy: -211.604 where: short stacking energy: -86.214 Base-Backbone interact. energy: 0.543 local terms energy: -90.262654 where: bonds (distance) C4'-P energy: -12.618 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -24.549 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: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -203.188189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.188189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.188189 (E_RNA) where: Base-Base interactions energy: -126.136 where: short stacking energy: -63.472 Base-Backbone interact. energy: -0.339 local terms energy: -76.713035 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -9.088 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: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -90.149056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.149056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.149056 (E_RNA) where: Base-Base interactions energy: -34.930 where: short stacking energy: -30.253 Base-Backbone interact. energy: -0.084 local terms energy: -55.134903 where: bonds (distance) C4'-P energy: -13.036 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -13.287 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -3.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -338.403102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.403102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.403102 (E_RNA) where: Base-Base interactions energy: -234.909 where: short stacking energy: -96.788 Base-Backbone interact. energy: -0.001 local terms energy: -103.493143 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -26.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -320.709686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.709686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.709686 (E_RNA) where: Base-Base interactions energy: -218.992 where: short stacking energy: -93.934 Base-Backbone interact. energy: -0.018 local terms energy: -101.699661 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -15.853 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -28.306 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: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -315.013597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.013597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.013597 (E_RNA) where: Base-Base interactions energy: -218.592 where: short stacking energy: -90.491 Base-Backbone interact. energy: -0.012 local terms energy: -96.409272 where: bonds (distance) C4'-P energy: -12.465 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -27.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -322.174725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.174725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.174725 (E_RNA) where: Base-Base interactions energy: -229.535 where: short stacking energy: -103.131 Base-Backbone interact. energy: -0.012 local terms energy: -92.628496 where: bonds (distance) C4'-P energy: -15.661 bonds (distance) P-C4' energy: -12.136 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -28.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -298.389493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.389493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.389493 (E_RNA) where: Base-Base interactions energy: -200.470 where: short stacking energy: -86.784 Base-Backbone interact. energy: -0.115 local terms energy: -97.803596 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -25.047 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: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -305.513232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.513232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.513232 (E_RNA) where: Base-Base interactions energy: -209.938 where: short stacking energy: -83.780 Base-Backbone interact. energy: -0.110 local terms energy: -95.465500 where: bonds (distance) C4'-P energy: -10.187 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -23.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -307.028261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.028261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.028261 (E_RNA) where: Base-Base interactions energy: -211.974 where: short stacking energy: -94.079 Base-Backbone interact. energy: -0.033 local terms energy: -95.021210 where: bonds (distance) C4'-P energy: -12.667 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -25.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -269.845195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.845195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.845195 (E_RNA) where: Base-Base interactions energy: -184.538 where: short stacking energy: -81.978 Base-Backbone interact. energy: -0.004 local terms energy: -85.303478 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -12.545 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -25.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -198.657450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.657450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.657450 (E_RNA) where: Base-Base interactions energy: -127.357 where: short stacking energy: -59.605 Base-Backbone interact. energy: -0.124 local terms energy: -71.176904 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -13.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -95.875846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.875846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.875846 (E_RNA) where: Base-Base interactions energy: -34.869 where: short stacking energy: -33.780 Base-Backbone interact. energy: -0.338 local terms energy: -60.669095 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -10.916 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -2.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -326.786061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.786061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.786061 (E_RNA) where: Base-Base interactions energy: -223.552 where: short stacking energy: -96.783 Base-Backbone interact. energy: -0.613 local terms energy: -102.620741 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -28.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -328.017705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.017705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.017705 (E_RNA) where: Base-Base interactions energy: -232.685 where: short stacking energy: -95.365 Base-Backbone interact. energy: 1.068 local terms energy: -96.400143 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -27.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -325.325445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.325445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.325445 (E_RNA) where: Base-Base interactions energy: -222.628 where: short stacking energy: -97.374 Base-Backbone interact. energy: -0.072 local terms energy: -102.625362 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -28.039 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: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -303.693532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.693532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.693532 (E_RNA) where: Base-Base interactions energy: -222.891 where: short stacking energy: -89.241 Base-Backbone interact. energy: -0.113 local terms energy: -80.689220 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -15.598 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -8.175 tors. eta vs tors. theta energy: -22.270 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: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -314.817270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.817270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.817270 (E_RNA) where: Base-Base interactions energy: -213.311 where: short stacking energy: -84.375 Base-Backbone interact. energy: -0.392 local terms energy: -101.114521 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -23.349 flat angles P-C4'-P energy: -12.855 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: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -302.440619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.440619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.440619 (E_RNA) where: Base-Base interactions energy: -209.186 where: short stacking energy: -81.567 Base-Backbone interact. energy: -0.218 local terms energy: -93.037001 where: bonds (distance) C4'-P energy: -16.976 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -20.760 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -25.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -287.863813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.863813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.863813 (E_RNA) where: Base-Base interactions energy: -209.798 where: short stacking energy: -83.724 Base-Backbone interact. energy: -0.127 local terms energy: -77.938596 where: bonds (distance) C4'-P energy: -12.514 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -21.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -282.144379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.144379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.144379 (E_RNA) where: Base-Base interactions energy: -201.040 where: short stacking energy: -83.919 Base-Backbone interact. energy: -0.153 local terms energy: -80.951505 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -15.168 flat angles C4'-P-C4' energy: -14.799 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -17.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -193.535598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.535598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.535598 (E_RNA) where: Base-Base interactions energy: -122.639 where: short stacking energy: -54.242 Base-Backbone interact. energy: -0.366 local terms energy: -70.530775 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -8.589 tors. eta vs tors. theta energy: -10.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -91.170066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.170066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.170066 (E_RNA) where: Base-Base interactions energy: -25.983 where: short stacking energy: -21.540 Base-Backbone interact. energy: -0.139 local terms energy: -65.047304 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: 0.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -332.799002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.799002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.799002 (E_RNA) where: Base-Base interactions energy: -224.289 where: short stacking energy: -99.904 Base-Backbone interact. energy: -0.010 local terms energy: -108.500751 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -19.393 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -29.695 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: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -326.804765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.804765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.804765 (E_RNA) where: Base-Base interactions energy: -223.841 where: short stacking energy: -88.408 Base-Backbone interact. energy: -0.763 local terms energy: -102.200779 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -27.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -322.699019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.699019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.699019 (E_RNA) where: Base-Base interactions energy: -234.812 where: short stacking energy: -90.108 Base-Backbone interact. energy: -0.252 local terms energy: -87.635193 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -19.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -312.745954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.745954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.745954 (E_RNA) where: Base-Base interactions energy: -215.464 where: short stacking energy: -86.271 Base-Backbone interact. energy: -0.102 local terms energy: -97.179315 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -14.878 tors. eta vs tors. theta energy: -25.900 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: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -309.135727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.135727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.135727 (E_RNA) where: Base-Base interactions energy: -215.090 where: short stacking energy: -96.032 Base-Backbone interact. energy: -0.002 local terms energy: -94.043504 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -14.252 flat angles C4'-P-C4' energy: -18.430 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -26.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -303.539811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.539811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.539811 (E_RNA) where: Base-Base interactions energy: -215.656 where: short stacking energy: -91.967 Base-Backbone interact. energy: 0.082 local terms energy: -87.965543 where: bonds (distance) C4'-P energy: -11.815 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -27.327 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: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -291.602065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.602065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.602065 (E_RNA) where: Base-Base interactions energy: -205.761 where: short stacking energy: -86.082 Base-Backbone interact. energy: -0.039 local terms energy: -85.802361 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -22.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -265.856108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.856108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.856108 (E_RNA) where: Base-Base interactions energy: -171.312 where: short stacking energy: -71.673 Base-Backbone interact. energy: -0.104 local terms energy: -94.440181 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -19.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -231.921432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.921432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.921432 (E_RNA) where: Base-Base interactions energy: -153.606 where: short stacking energy: -66.493 Base-Backbone interact. energy: -0.210 local terms energy: -78.106232 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -15.181 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -13.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -95.234978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.234978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.234978 (E_RNA) where: Base-Base interactions energy: -32.303 where: short stacking energy: -32.303 Base-Backbone interact. energy: -0.157 local terms energy: -62.775250 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -1.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -330.093668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.093668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.093668 (E_RNA) where: Base-Base interactions energy: -226.522 where: short stacking energy: -97.814 Base-Backbone interact. energy: -0.003 local terms energy: -103.568152 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -28.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -328.310087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.310087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.310087 (E_RNA) where: Base-Base interactions energy: -230.494 where: short stacking energy: -94.455 Base-Backbone interact. energy: -0.247 local terms energy: -97.568993 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -20.598 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -22.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -325.288010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.288010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.288010 (E_RNA) where: Base-Base interactions energy: -229.066 where: short stacking energy: -102.680 Base-Backbone interact. energy: -0.004 local terms energy: -96.217885 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -29.640 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: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -316.208538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.208538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.208538 (E_RNA) where: Base-Base interactions energy: -214.770 where: short stacking energy: -85.968 Base-Backbone interact. energy: -0.037 local terms energy: -101.402225 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -19.821 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -26.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -302.323202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.323202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.323202 (E_RNA) where: Base-Base interactions energy: -203.655 where: short stacking energy: -84.527 Base-Backbone interact. energy: -0.062 local terms energy: -98.606297 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -25.842 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: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -301.041341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.041341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.041341 (E_RNA) where: Base-Base interactions energy: -210.540 where: short stacking energy: -82.715 Base-Backbone interact. energy: -0.014 local terms energy: -90.486816 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -22.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -266.022194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.022194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.022194 (E_RNA) where: Base-Base interactions energy: -200.336 where: short stacking energy: -80.051 Base-Backbone interact. energy: -0.091 local terms energy: -65.595610 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -13.858 flat angles C4'-P-C4' energy: -6.242 flat angles P-C4'-P energy: -8.582 tors. eta vs tors. theta energy: -21.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -286.068592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.068592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.068592 (E_RNA) where: Base-Base interactions energy: -201.431 where: short stacking energy: -84.552 Base-Backbone interact. energy: -0.098 local terms energy: -84.540002 where: bonds (distance) C4'-P energy: -12.348 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -15.634 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -23.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -229.597641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.597641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.597641 (E_RNA) where: Base-Base interactions energy: -153.483 where: short stacking energy: -65.773 Base-Backbone interact. energy: -0.772 local terms energy: -75.342078 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -8.921 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: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -97.022895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.022895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.022895 (E_RNA) where: Base-Base interactions energy: -42.012 where: short stacking energy: -23.934 Base-Backbone interact. energy: -0.328 local terms energy: -54.682588 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -13.863 flat angles P-C4'-P energy: -6.892 tors. eta vs tors. theta energy: 0.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -329.040091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.040091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.040091 (E_RNA) where: Base-Base interactions energy: -224.924 where: short stacking energy: -96.596 Base-Backbone interact. energy: -0.007 local terms energy: -104.109240 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -30.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -328.900310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.900310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.900310 (E_RNA) where: Base-Base interactions energy: -220.622 where: short stacking energy: -92.767 Base-Backbone interact. energy: -0.668 local terms energy: -107.610351 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -28.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -319.105927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.105927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.105927 (E_RNA) where: Base-Base interactions energy: -226.294 where: short stacking energy: -97.360 Base-Backbone interact. energy: -0.009 local terms energy: -92.803149 where: bonds (distance) C4'-P energy: -12.424 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -28.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -314.458965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.458965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.458965 (E_RNA) where: Base-Base interactions energy: -230.243 where: short stacking energy: -88.490 Base-Backbone interact. energy: -1.238 local terms energy: -82.978437 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -14.330 flat angles C4'-P-C4' energy: -15.983 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -23.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -311.964415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.964415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.964415 (E_RNA) where: Base-Base interactions energy: -220.400 where: short stacking energy: -84.612 Base-Backbone interact. energy: -0.014 local terms energy: -91.550619 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -20.051 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -22.527 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: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -291.831932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.831932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.831932 (E_RNA) where: Base-Base interactions energy: -195.940 where: short stacking energy: -86.258 Base-Backbone interact. energy: -0.384 local terms energy: -95.508026 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -14.845 tors. eta vs tors. theta energy: -26.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -282.401399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.401399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.401399 (E_RNA) where: Base-Base interactions energy: -200.032 where: short stacking energy: -83.278 Base-Backbone interact. energy: -0.126 local terms energy: -82.243644 where: bonds (distance) C4'-P energy: -11.597 bonds (distance) P-C4' energy: -16.843 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -22.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -290.092725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.092725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.092725 (E_RNA) where: Base-Base interactions energy: -206.429 where: short stacking energy: -79.758 Base-Backbone interact. energy: -0.203 local terms energy: -83.461333 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -14.362 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -20.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -268.347530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.347530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.347530 (E_RNA) where: Base-Base interactions energy: -187.606 where: short stacking energy: -82.038 Base-Backbone interact. energy: -0.100 local terms energy: -80.641487 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -12.368 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -23.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -111.406963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.406963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.406963 (E_RNA) where: Base-Base interactions energy: -50.229 where: short stacking energy: -27.659 Base-Backbone interact. energy: 0.824 local terms energy: -62.001493 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -4.123 tors. eta vs tors. theta energy: -2.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -331.523235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.523235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.523235 (E_RNA) where: Base-Base interactions energy: -232.127 where: short stacking energy: -104.380 Base-Backbone interact. energy: -0.007 local terms energy: -99.389664 where: bonds (distance) C4'-P energy: -13.920 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -31.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -338.819133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.819133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.819133 (E_RNA) where: Base-Base interactions energy: -232.501 where: short stacking energy: -103.043 Base-Backbone interact. energy: -0.036 local terms energy: -106.281662 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -28.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -319.338165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.338165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.338165 (E_RNA) where: Base-Base interactions energy: -218.325 where: short stacking energy: -96.205 Base-Backbone interact. energy: -0.023 local terms energy: -100.989675 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -31.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -312.261445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.261445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.261445 (E_RNA) where: Base-Base interactions energy: -224.326 where: short stacking energy: -94.573 Base-Backbone interact. energy: -0.716 local terms energy: -87.220315 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -16.254 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -14.193 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: 5, replica: 8 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -307.649655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.649655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.649655 (E_RNA) where: Base-Base interactions energy: -209.569 where: short stacking energy: -96.314 Base-Backbone interact. energy: -0.008 local terms energy: -98.072251 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -19.440 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -25.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -299.345934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.345934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.345934 (E_RNA) where: Base-Base interactions energy: -199.872 where: short stacking energy: -77.624 Base-Backbone interact. energy: -0.002 local terms energy: -99.471430 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -26.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -307.767605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.767605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.767605 (E_RNA) where: Base-Base interactions energy: -213.593 where: short stacking energy: -89.984 Base-Backbone interact. energy: -0.292 local terms energy: -93.882894 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -25.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -293.733680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.733680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.733680 (E_RNA) where: Base-Base interactions energy: -203.714 where: short stacking energy: -82.911 Base-Backbone interact. energy: -0.022 local terms energy: -89.997389 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -24.866 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: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -229.782439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.782439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.782439 (E_RNA) where: Base-Base interactions energy: -162.140 where: short stacking energy: -66.027 Base-Backbone interact. energy: -0.389 local terms energy: -67.254134 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -14.906 flat angles C4'-P-C4' energy: -13.570 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -13.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -98.527786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.527786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.527786 (E_RNA) where: Base-Base interactions energy: -37.381 where: short stacking energy: -34.719 Base-Backbone interact. energy: -0.092 local terms energy: -61.054573 where: bonds (distance) C4'-P energy: -11.832 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -11.308 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -4.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -328.813368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.813368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.813368 (E_RNA) where: Base-Base interactions energy: -226.413 where: short stacking energy: -97.668 Base-Backbone interact. energy: -0.011 local terms energy: -102.389067 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -20.664 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -28.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -328.143464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.143464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.143464 (E_RNA) where: Base-Base interactions energy: -232.061 where: short stacking energy: -97.192 Base-Backbone interact. energy: -0.000 local terms energy: -96.082363 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -26.921 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: 273 Temperature: 1.000000 Total energy: -319.507801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.507801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.507801 (E_RNA) where: Base-Base interactions energy: -218.165 where: short stacking energy: -88.062 Base-Backbone interact. energy: -1.174 local terms energy: -100.168857 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -23.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -319.008137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.008137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.008137 (E_RNA) where: Base-Base interactions energy: -237.512 where: short stacking energy: -95.214 Base-Backbone interact. energy: -0.173 local terms energy: -81.323539 where: bonds (distance) C4'-P energy: -13.250 bonds (distance) P-C4' energy: -14.066 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -22.693 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: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -299.092227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.092227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.092227 (E_RNA) where: Base-Base interactions energy: -195.774 where: short stacking energy: -88.041 Base-Backbone interact. energy: -0.002 local terms energy: -103.316027 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -16.415 tors. eta vs tors. theta energy: -25.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -294.794292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.794292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.794292 (E_RNA) where: Base-Base interactions energy: -206.936 where: short stacking energy: -80.582 Base-Backbone interact. energy: -0.014 local terms energy: -87.844215 where: bonds (distance) C4'-P energy: -12.119 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -25.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -300.977431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.977431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.977431 (E_RNA) where: Base-Base interactions energy: -209.504 where: short stacking energy: -74.795 Base-Backbone interact. energy: -0.125 local terms energy: -91.348241 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -17.364 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -22.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -284.481538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.481538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.481538 (E_RNA) where: Base-Base interactions energy: -211.609 where: short stacking energy: -81.696 Base-Backbone interact. energy: -0.078 local terms energy: -72.794623 where: bonds (distance) C4'-P energy: -11.440 bonds (distance) P-C4' energy: -8.683 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -21.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -223.788280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.788280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.788280 (E_RNA) where: Base-Base interactions energy: -143.231 where: short stacking energy: -62.142 Base-Backbone interact. energy: -0.021 local terms energy: -80.536288 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -18.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -90.539614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.539614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.539614 (E_RNA) where: Base-Base interactions energy: -43.215 where: short stacking energy: -31.140 Base-Backbone interact. energy: -0.468 local terms energy: -46.856513 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -12.987 flat angles P-C4'-P energy: 1.862 tors. eta vs tors. theta energy: -4.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -332.369717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.369717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.369717 (E_RNA) where: Base-Base interactions energy: -236.153 where: short stacking energy: -99.833 Base-Backbone interact. energy: 0.204 local terms energy: -96.420853 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -27.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -329.422370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.422370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.422370 (E_RNA) where: Base-Base interactions energy: -233.437 where: short stacking energy: -98.715 Base-Backbone interact. energy: -0.486 local terms energy: -95.499169 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -13.308 tors. eta vs tors. theta energy: -25.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -320.043224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.043224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.043224 (E_RNA) where: Base-Base interactions energy: -221.986 where: short stacking energy: -94.684 Base-Backbone interact. energy: -0.096 local terms energy: -97.961920 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -26.724 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: 274 Temperature: 1.050000 Total energy: -301.702481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.702481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.702481 (E_RNA) where: Base-Base interactions energy: -207.836 where: short stacking energy: -81.120 Base-Backbone interact. energy: -0.236 local terms energy: -93.630140 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -14.950 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: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -316.595049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.595049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.595049 (E_RNA) where: Base-Base interactions energy: -223.730 where: short stacking energy: -80.196 Base-Backbone interact. energy: -0.202 local terms energy: -92.663585 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -21.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -297.061692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.061692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.061692 (E_RNA) where: Base-Base interactions energy: -201.166 where: short stacking energy: -93.434 Base-Backbone interact. energy: -0.452 local terms energy: -95.444122 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -25.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -303.455909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.455909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.455909 (E_RNA) where: Base-Base interactions energy: -211.071 where: short stacking energy: -87.432 Base-Backbone interact. energy: -0.029 local terms energy: -92.355718 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -13.714 flat angles C4'-P-C4' energy: -20.778 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -24.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -275.773363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.773363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.773363 (E_RNA) where: Base-Base interactions energy: -186.522 where: short stacking energy: -78.037 Base-Backbone interact. energy: -0.048 local terms energy: -89.203617 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -15.553 tors. eta vs tors. theta energy: -22.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -261.705175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.705175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.705175 (E_RNA) where: Base-Base interactions energy: -187.993 where: short stacking energy: -74.001 Base-Backbone interact. energy: -1.723 local terms energy: -71.988612 where: bonds (distance) C4'-P energy: -7.406 bonds (distance) P-C4' energy: -11.719 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -17.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -93.156535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.156535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.156535 (E_RNA) where: Base-Base interactions energy: -33.535 where: short stacking energy: -28.002 Base-Backbone interact. energy: -0.310 local terms energy: -59.311634 where: bonds (distance) C4'-P energy: -16.044 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: -2.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -331.580241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.580241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.580241 (E_RNA) where: Base-Base interactions energy: -233.608 where: short stacking energy: -96.466 Base-Backbone interact. energy: -0.619 local terms energy: -97.353723 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: -27.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -322.198685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.198685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.198685 (E_RNA) where: Base-Base interactions energy: -223.653 where: short stacking energy: -97.890 Base-Backbone interact. energy: -0.001 local terms energy: -98.544194 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -17.215 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -28.987 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: 1 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -322.213529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.213529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.213529 (E_RNA) where: Base-Base interactions energy: -230.814 where: short stacking energy: -92.811 Base-Backbone interact. energy: -0.068 local terms energy: -91.331300 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -26.653 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: 4, replica: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -324.125483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.125483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.125483 (E_RNA) where: Base-Base interactions energy: -234.049 where: short stacking energy: -85.436 Base-Backbone interact. energy: -0.053 local terms energy: -90.023848 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -18.115 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -24.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -301.242327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.242327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.242327 (E_RNA) where: Base-Base interactions energy: -216.340 where: short stacking energy: -88.632 Base-Backbone interact. energy: -0.881 local terms energy: -84.021788 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -15.595 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -21.882 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: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -304.564546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.564546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.564546 (E_RNA) where: Base-Base interactions energy: -217.534 where: short stacking energy: -95.181 Base-Backbone interact. energy: -0.004 local terms energy: -87.026856 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -16.822 flat angles P-C4'-P energy: -12.890 tors. eta vs tors. theta energy: -23.903 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: 8 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -295.692103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.692103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.692103 (E_RNA) where: Base-Base interactions energy: -212.724 where: short stacking energy: -94.376 Base-Backbone interact. energy: -0.643 local terms energy: -82.325779 where: bonds (distance) C4'-P energy: -9.679 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -22.572 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: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -276.125320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.125320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.125320 (E_RNA) where: Base-Base interactions energy: -185.856 where: short stacking energy: -75.326 Base-Backbone interact. energy: -0.083 local terms energy: -90.186054 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -18.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -280.670599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.670599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.670599 (E_RNA) where: Base-Base interactions energy: -200.323 where: short stacking energy: -79.007 Base-Backbone interact. energy: 0.096 local terms energy: -80.443339 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -17.868 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -19.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -98.354109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.354109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.354109 (E_RNA) where: Base-Base interactions energy: -31.593 where: short stacking energy: -32.449 Base-Backbone interact. energy: -0.137 local terms energy: -66.624183 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -3.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -330.270484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.270484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.270484 (E_RNA) where: Base-Base interactions energy: -235.404 where: short stacking energy: -97.535 Base-Backbone interact. energy: -0.016 local terms energy: -94.850504 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -24.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -327.358990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.358990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.358990 (E_RNA) where: Base-Base interactions energy: -230.076 where: short stacking energy: -102.655 Base-Backbone interact. energy: -0.087 local terms energy: -97.195638 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -28.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -328.546768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.546768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.546768 (E_RNA) where: Base-Base interactions energy: -228.504 where: short stacking energy: -92.814 Base-Backbone interact. energy: -0.201 local terms energy: -99.842129 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -30.596 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: 10 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -309.957870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.957870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.957870 (E_RNA) where: Base-Base interactions energy: -212.591 where: short stacking energy: -85.286 Base-Backbone interact. energy: 0.240 local terms energy: -97.606916 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -10.253 tors. eta vs tors. theta energy: -29.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -317.083435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.083435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.083435 (E_RNA) where: Base-Base interactions energy: -214.630 where: short stacking energy: -95.572 Base-Backbone interact. energy: -0.003 local terms energy: -102.449821 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -19.995 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -30.235 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: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -303.975394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.975394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.975394 (E_RNA) where: Base-Base interactions energy: -223.061 where: short stacking energy: -96.238 Base-Backbone interact. energy: -0.098 local terms energy: -80.816306 where: bonds (distance) C4'-P energy: -11.442 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -26.562 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: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -299.094462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.094462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.094462 (E_RNA) where: Base-Base interactions energy: -198.933 where: short stacking energy: -84.923 Base-Backbone interact. energy: -0.242 local terms energy: -99.919160 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -26.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -281.805599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.805599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.805599 (E_RNA) where: Base-Base interactions energy: -193.825 where: short stacking energy: -83.756 Base-Backbone interact. energy: -0.004 local terms energy: -87.976800 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -26.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -247.590411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.590411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.590411 (E_RNA) where: Base-Base interactions energy: -161.889 where: short stacking energy: -70.067 Base-Backbone interact. energy: -0.097 local terms energy: -85.605031 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -16.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -98.133777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.133777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.133777 (E_RNA) where: Base-Base interactions energy: -52.046 where: short stacking energy: -29.312 Base-Backbone interact. energy: -0.016 local terms energy: -46.071889 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -15.123 flat angles C4'-P-C4' energy: -8.587 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: 2.297 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: 4 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -331.729853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.729853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.729853 (E_RNA) where: Base-Base interactions energy: -232.788 where: short stacking energy: -100.741 Base-Backbone interact. energy: -0.014 local terms energy: -98.927095 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -25.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -330.303054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.303054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.303054 (E_RNA) where: Base-Base interactions energy: -233.930 where: short stacking energy: -97.944 Base-Backbone interact. energy: -1.582 local terms energy: -94.790985 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -17.231 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -26.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -322.281455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.281455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.281455 (E_RNA) where: Base-Base interactions energy: -224.460 where: short stacking energy: -94.944 Base-Backbone interact. energy: -0.042 local terms energy: -97.779614 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -14.410 tors. eta vs tors. theta energy: -27.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -319.012929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.012929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.012929 (E_RNA) where: Base-Base interactions energy: -223.095 where: short stacking energy: -92.034 Base-Backbone interact. energy: -0.520 local terms energy: -95.397980 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -15.966 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -27.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -311.639282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.639282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.639282 (E_RNA) where: Base-Base interactions energy: -216.289 where: short stacking energy: -92.662 Base-Backbone interact. energy: -0.011 local terms energy: -95.339688 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -25.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -298.349410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.349410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.349410 (E_RNA) where: Base-Base interactions energy: -212.567 where: short stacking energy: -90.538 Base-Backbone interact. energy: 0.655 local terms energy: -86.437108 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -12.391 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -23.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -297.418295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.418295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.418295 (E_RNA) where: Base-Base interactions energy: -215.427 where: short stacking energy: -86.250 Base-Backbone interact. energy: -0.388 local terms energy: -81.602968 where: bonds (distance) C4'-P energy: -15.393 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -20.392 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -23.072 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: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -244.145004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.145004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.145004 (E_RNA) where: Base-Base interactions energy: -171.431 where: short stacking energy: -66.822 Base-Backbone interact. energy: -0.056 local terms energy: -72.658059 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -10.703 flat angles C4'-P-C4' energy: -16.737 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -15.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -268.722028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.722028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.722028 (E_RNA) where: Base-Base interactions energy: -195.890 where: short stacking energy: -88.097 Base-Backbone interact. energy: -0.004 local terms energy: -72.827793 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -7.098 flat angles C4'-P-C4' energy: -13.380 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -25.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -113.552495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.552495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.552495 (E_RNA) where: Base-Base interactions energy: -59.361 where: short stacking energy: -39.042 Base-Backbone interact. energy: -0.123 local terms energy: -54.067980 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -5.824 tors. eta vs tors. theta energy: -4.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -329.212750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.212750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.212750 (E_RNA) where: Base-Base interactions energy: -224.329 where: short stacking energy: -93.805 Base-Backbone interact. energy: -2.603 local terms energy: -102.279978 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -29.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -333.147650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.147650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.147650 (E_RNA) where: Base-Base interactions energy: -230.911 where: short stacking energy: -100.182 Base-Backbone interact. energy: -0.337 local terms energy: -101.899986 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -16.763 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -30.209 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: 3, replica: 10 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -317.158076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.158076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.158076 (E_RNA) where: Base-Base interactions energy: -222.264 where: short stacking energy: -94.239 Base-Backbone interact. energy: -0.391 local terms energy: -94.502609 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -14.053 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -28.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -325.905997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.905997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.905997 (E_RNA) where: Base-Base interactions energy: -221.292 where: short stacking energy: -92.636 Base-Backbone interact. energy: -0.002 local terms energy: -104.612110 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -14.259 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -19.890 tors. eta vs tors. theta energy: -28.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -321.583988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.583988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.583988 (E_RNA) where: Base-Base interactions energy: -226.708 where: short stacking energy: -82.702 Base-Backbone interact. energy: -0.106 local terms energy: -94.770069 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -25.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -318.970437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.970437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.970437 (E_RNA) where: Base-Base interactions energy: -217.353 where: short stacking energy: -90.253 Base-Backbone interact. energy: 0.932 local terms energy: -102.549465 where: bonds (distance) C4'-P energy: -18.822 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -24.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -296.137058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.137058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.137058 (E_RNA) where: Base-Base interactions energy: -214.594 where: short stacking energy: -93.709 Base-Backbone interact. energy: -0.013 local terms energy: -81.530360 where: bonds (distance) C4'-P energy: -13.556 bonds (distance) P-C4' energy: -13.860 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -24.445 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: 278 Temperature: 1.250000 Total energy: -217.816721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.816721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.816721 (E_RNA) where: Base-Base interactions energy: -147.848 where: short stacking energy: -60.640 Base-Backbone interact. energy: -0.069 local terms energy: -69.899306 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -12.552 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -13.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -281.384590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.384590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.384590 (E_RNA) where: Base-Base interactions energy: -202.470 where: short stacking energy: -79.653 Base-Backbone interact. energy: -0.075 local terms energy: -78.839142 where: bonds (distance) C4'-P energy: -14.739 bonds (distance) P-C4' energy: -13.843 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -22.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -97.077720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.077720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.077720 (E_RNA) where: Base-Base interactions energy: -43.907 where: short stacking energy: -35.204 Base-Backbone interact. energy: 1.500 local terms energy: -54.671504 where: bonds (distance) C4'-P energy: -12.887 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -6.971 tors. eta vs tors. theta energy: -1.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -325.661448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.661448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.661448 (E_RNA) where: Base-Base interactions energy: -221.853 where: short stacking energy: -96.988 Base-Backbone interact. energy: -2.263 local terms energy: -101.545250 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -30.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -329.304932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.304932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.304932 (E_RNA) where: Base-Base interactions energy: -223.538 where: short stacking energy: -96.145 Base-Backbone interact. energy: -0.065 local terms energy: -105.702272 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -14.406 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: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -330.503934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.503934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.503934 (E_RNA) where: Base-Base interactions energy: -230.206 where: short stacking energy: -95.612 Base-Backbone interact. energy: -0.330 local terms energy: -99.967696 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -22.376 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -24.415 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: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -323.688220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.688220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.688220 (E_RNA) where: Base-Base interactions energy: -227.040 where: short stacking energy: -99.210 Base-Backbone interact. energy: -0.006 local terms energy: -96.641653 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -14.728 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -30.003 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: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -321.231477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.231477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.231477 (E_RNA) where: Base-Base interactions energy: -220.993 where: short stacking energy: -90.543 Base-Backbone interact. energy: -0.102 local terms energy: -100.136629 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -19.680 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -29.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -315.186934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.186934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.186934 (E_RNA) where: Base-Base interactions energy: -221.862 where: short stacking energy: -94.591 Base-Backbone interact. energy: -0.085 local terms energy: -93.240746 where: bonds (distance) C4'-P energy: -13.865 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -26.221 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: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -281.609501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.609501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.609501 (E_RNA) where: Base-Base interactions energy: -193.350 where: short stacking energy: -87.353 Base-Backbone interact. energy: -0.001 local terms energy: -88.258853 where: bonds (distance) C4'-P energy: -12.159 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -27.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -284.225539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.225539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.225539 (E_RNA) where: Base-Base interactions energy: -203.269 where: short stacking energy: -75.717 Base-Backbone interact. energy: -0.955 local terms energy: -80.001321 where: bonds (distance) C4'-P energy: -14.163 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -17.822 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: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -230.351859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.351859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.351859 (E_RNA) where: Base-Base interactions energy: -146.971 where: short stacking energy: -64.062 Base-Backbone interact. energy: 1.473 local terms energy: -84.854209 where: bonds (distance) C4'-P energy: -16.508 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -18.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -89.723415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.723415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.723415 (E_RNA) where: Base-Base interactions energy: -29.410 where: short stacking energy: -21.610 Base-Backbone interact. energy: -0.175 local terms energy: -60.138091 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -11.682 flat angles P-C4'-P energy: -5.444 tors. eta vs tors. theta energy: -2.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -331.539912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.539912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.539912 (E_RNA) where: Base-Base interactions energy: -228.959 where: short stacking energy: -97.952 Base-Backbone interact. energy: -0.001 local terms energy: -102.580278 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -29.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -331.386244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.386244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.386244 (E_RNA) where: Base-Base interactions energy: -229.373 where: short stacking energy: -99.500 Base-Backbone interact. energy: -0.170 local terms energy: -101.843375 where: bonds (distance) C4'-P energy: -16.680 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -30.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -324.733120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.733120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.733120 (E_RNA) where: Base-Base interactions energy: -227.195 where: short stacking energy: -93.382 Base-Backbone interact. energy: -0.004 local terms energy: -97.534124 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -27.715 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: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -327.516886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.516886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.516886 (E_RNA) where: Base-Base interactions energy: -231.476 where: short stacking energy: -94.351 Base-Backbone interact. energy: -0.268 local terms energy: -95.772334 where: bonds (distance) C4'-P energy: -12.687 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -25.607 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: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -306.545633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.545633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.545633 (E_RNA) where: Base-Base interactions energy: -208.617 where: short stacking energy: -92.129 Base-Backbone interact. energy: -0.175 local terms energy: -97.753902 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -24.409 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: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -295.204428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.204428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.204428 (E_RNA) where: Base-Base interactions energy: -208.839 where: short stacking energy: -79.648 Base-Backbone interact. energy: -0.110 local terms energy: -86.254938 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -20.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -284.569448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.569448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.569448 (E_RNA) where: Base-Base interactions energy: -192.974 where: short stacking energy: -80.827 Base-Backbone interact. energy: -0.468 local terms energy: -91.127333 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -13.318 tors. eta vs tors. theta energy: -21.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -273.422568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.422568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.422568 (E_RNA) where: Base-Base interactions energy: -183.958 where: short stacking energy: -76.002 Base-Backbone interact. energy: -0.731 local terms energy: -88.733511 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -19.096 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -15.802 tors. eta vs tors. theta energy: -16.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -241.549017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.549017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.549017 (E_RNA) where: Base-Base interactions energy: -167.215 where: short stacking energy: -70.593 Base-Backbone interact. energy: -0.372 local terms energy: -73.962031 where: bonds (distance) C4'-P energy: -11.867 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -17.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -93.866362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.866362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.866362 (E_RNA) where: Base-Base interactions energy: -26.152 where: short stacking energy: -26.152 Base-Backbone interact. energy: -0.129 local terms energy: -67.585458 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -16.116 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -8.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -327.456908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.456908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.456908 (E_RNA) where: Base-Base interactions energy: -223.708 where: short stacking energy: -95.756 Base-Backbone interact. energy: -0.161 local terms energy: -103.587830 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -27.857 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: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -331.409839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.409839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.409839 (E_RNA) where: Base-Base interactions energy: -242.173 where: short stacking energy: -84.891 Base-Backbone interact. energy: -0.599 local terms energy: -88.638258 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -19.965 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: 281 Temperature: 1.000000 Total energy: -318.731734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.731734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.731734 (E_RNA) where: Base-Base interactions energy: -216.488 where: short stacking energy: -92.607 Base-Backbone interact. energy: -0.009 local terms energy: -102.234574 where: bonds (distance) C4'-P energy: -17.382 bonds (distance) P-C4' energy: -18.793 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -29.700 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: 281 Temperature: 1.050000 Total energy: -310.403518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.403518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.403518 (E_RNA) where: Base-Base interactions energy: -221.733 where: short stacking energy: -86.486 Base-Backbone interact. energy: -0.361 local terms energy: -88.309614 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -25.295 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: 281 Temperature: 1.100000 Total energy: -301.294295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.294295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.294295 (E_RNA) where: Base-Base interactions energy: -216.820 where: short stacking energy: -90.650 Base-Backbone interact. energy: -0.061 local terms energy: -84.412751 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -15.491 flat angles C4'-P-C4' energy: -13.215 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -25.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -306.585513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.585513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.585513 (E_RNA) where: Base-Base interactions energy: -216.004 where: short stacking energy: -88.035 Base-Backbone interact. energy: -0.107 local terms energy: -90.474403 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -16.123 flat angles C4'-P-C4' energy: -18.382 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -26.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -289.868203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.868203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.868203 (E_RNA) where: Base-Base interactions energy: -196.209 where: short stacking energy: -86.722 Base-Backbone interact. energy: -0.035 local terms energy: -93.624081 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -13.446 tors. eta vs tors. theta energy: -24.124 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: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -278.837940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.837940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.837940 (E_RNA) where: Base-Base interactions energy: -196.074 where: short stacking energy: -76.648 Base-Backbone interact. energy: -0.080 local terms energy: -82.684139 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -7.825 tors. eta vs tors. theta energy: -17.343 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: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -273.452482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.452482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.452482 (E_RNA) where: Base-Base interactions energy: -199.927 where: short stacking energy: -84.999 Base-Backbone interact. energy: -0.182 local terms energy: -73.343242 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -14.327 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -17.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -97.860462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.860462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.860462 (E_RNA) where: Base-Base interactions energy: -34.875 where: short stacking energy: -26.195 Base-Backbone interact. energy: -0.213 local terms energy: -62.772177 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: -1.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -336.116696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.116696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.116696 (E_RNA) where: Base-Base interactions energy: -235.469 where: short stacking energy: -98.472 Base-Backbone interact. energy: -0.456 local terms energy: -100.192309 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -26.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -325.594173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.594173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.594173 (E_RNA) where: Base-Base interactions energy: -223.896 where: short stacking energy: -92.809 Base-Backbone interact. energy: -1.054 local terms energy: -100.643711 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -26.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -308.514905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.514905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.514905 (E_RNA) where: Base-Base interactions energy: -214.027 where: short stacking energy: -77.347 Base-Backbone interact. energy: -0.371 local terms energy: -94.117584 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -15.331 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: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -316.066580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.066580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.066580 (E_RNA) where: Base-Base interactions energy: -225.655 where: short stacking energy: -93.285 Base-Backbone interact. energy: -0.388 local terms energy: -90.023725 where: bonds (distance) C4'-P energy: -10.686 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -27.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -306.852456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.852456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.852456 (E_RNA) where: Base-Base interactions energy: -205.957 where: short stacking energy: -86.204 Base-Backbone interact. energy: -0.542 local terms energy: -100.353626 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -26.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -298.065520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.065520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.065520 (E_RNA) where: Base-Base interactions energy: -217.007 where: short stacking energy: -88.028 Base-Backbone interact. energy: -0.092 local terms energy: -80.966469 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -11.973 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -8.326 tors. eta vs tors. theta energy: -24.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -289.211673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.211673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.211673 (E_RNA) where: Base-Base interactions energy: -201.323 where: short stacking energy: -87.931 Base-Backbone interact. energy: -0.592 local terms energy: -87.296293 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -23.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -293.566628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.566628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.566628 (E_RNA) where: Base-Base interactions energy: -211.444 where: short stacking energy: -91.144 Base-Backbone interact. energy: -0.003 local terms energy: -82.119803 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -13.635 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -22.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -265.885979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.885979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.885979 (E_RNA) where: Base-Base interactions energy: -175.262 where: short stacking energy: -76.229 Base-Backbone interact. energy: -0.549 local terms energy: -90.075151 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -21.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -93.945420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.945420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.945420 (E_RNA) where: Base-Base interactions energy: -36.301 where: short stacking energy: -24.391 Base-Backbone interact. energy: -0.338 local terms energy: -57.306905 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -13.320 flat angles P-C4'-P energy: -8.214 tors. eta vs tors. theta energy: -1.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -342.982066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.982066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.982066 (E_RNA) where: Base-Base interactions energy: -242.912 where: short stacking energy: -87.893 Base-Backbone interact. energy: -1.041 local terms energy: -99.029022 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -21.261 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -25.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -324.911263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.911263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.911263 (E_RNA) where: Base-Base interactions energy: -229.062 where: short stacking energy: -97.916 Base-Backbone interact. energy: 5.282 local terms energy: -101.131222 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -14.201 tors. eta vs tors. theta energy: -28.484 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: 3, replica: 9 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -319.734044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.734044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.734044 (E_RNA) where: Base-Base interactions energy: -223.858 where: short stacking energy: -91.148 Base-Backbone interact. energy: 0.580 local terms energy: -96.456262 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -8.442 tors. eta vs tors. theta energy: -29.278 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: 283 Temperature: 1.050000 Total energy: -314.103551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.103551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.103551 (E_RNA) where: Base-Base interactions energy: -211.572 where: short stacking energy: -92.455 Base-Backbone interact. energy: -0.013 local terms energy: -102.518995 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -32.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -311.863094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.863094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.863094 (E_RNA) where: Base-Base interactions energy: -219.616 where: short stacking energy: -82.122 Base-Backbone interact. energy: -0.307 local terms energy: -91.940469 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -20.026 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -22.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -279.214020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.214020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.214020 (E_RNA) where: Base-Base interactions energy: -198.319 where: short stacking energy: -78.854 Base-Backbone interact. energy: -0.020 local terms energy: -80.875842 where: bonds (distance) C4'-P energy: -10.308 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -23.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -287.938591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.938591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.938591 (E_RNA) where: Base-Base interactions energy: -194.175 where: short stacking energy: -80.220 Base-Backbone interact. energy: -0.396 local terms energy: -93.367142 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -25.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -295.491389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.491389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.491389 (E_RNA) where: Base-Base interactions energy: -203.947 where: short stacking energy: -82.083 Base-Backbone interact. energy: -0.058 local terms energy: -91.485986 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -23.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -277.183728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.183728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.183728 (E_RNA) where: Base-Base interactions energy: -196.852 where: short stacking energy: -74.164 Base-Backbone interact. energy: -0.388 local terms energy: -79.944368 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -14.918 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -16.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -91.224273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.224273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.224273 (E_RNA) where: Base-Base interactions energy: -33.394 where: short stacking energy: -24.139 Base-Backbone interact. energy: 1.147 local terms energy: -58.977350 where: bonds (distance) C4'-P energy: -14.697 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -2.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -336.453170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.453170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.453170 (E_RNA) where: Base-Base interactions energy: -240.116 where: short stacking energy: -89.734 Base-Backbone interact. energy: -0.162 local terms energy: -96.174643 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -11.910 tors. eta vs tors. theta energy: -27.515 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: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -322.856203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.856203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.856203 (E_RNA) where: Base-Base interactions energy: -225.874 where: short stacking energy: -96.533 Base-Backbone interact. energy: -0.072 local terms energy: -96.910119 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -26.333 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: 5 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -318.561400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.561400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.561400 (E_RNA) where: Base-Base interactions energy: -225.274 where: short stacking energy: -101.085 Base-Backbone interact. energy: -0.009 local terms energy: -93.278388 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -26.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -320.499491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.499491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.499491 (E_RNA) where: Base-Base interactions energy: -229.187 where: short stacking energy: -90.427 Base-Backbone interact. energy: 1.318 local terms energy: -92.629682 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -21.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -305.093185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.093185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.093185 (E_RNA) where: Base-Base interactions energy: -208.803 where: short stacking energy: -82.239 Base-Backbone interact. energy: -0.066 local terms energy: -96.224315 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -21.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -277.449133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.449133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.449133 (E_RNA) where: Base-Base interactions energy: -191.105 where: short stacking energy: -78.505 Base-Backbone interact. energy: -0.372 local terms energy: -85.972206 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -14.212 tors. eta vs tors. theta energy: -18.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -288.429231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.429231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.429231 (E_RNA) where: Base-Base interactions energy: -204.754 where: short stacking energy: -82.910 Base-Backbone interact. energy: -0.008 local terms energy: -83.667688 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -15.516 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -21.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -279.623176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.623176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.623176 (E_RNA) where: Base-Base interactions energy: -205.659 where: short stacking energy: -84.947 Base-Backbone interact. energy: -0.102 local terms energy: -73.862324 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -8.830 flat angles C4'-P-C4' energy: -16.293 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -18.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -272.908346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.908346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.908346 (E_RNA) where: Base-Base interactions energy: -192.445 where: short stacking energy: -75.504 Base-Backbone interact. energy: -0.229 local terms energy: -80.233662 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -13.438 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -21.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -91.086442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.086442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.086442 (E_RNA) where: Base-Base interactions energy: -28.327 where: short stacking energy: -23.015 Base-Backbone interact. energy: -0.912 local terms energy: -61.847929 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -14.957 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -0.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -331.027474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.027474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.027474 (E_RNA) where: Base-Base interactions energy: -225.546 where: short stacking energy: -99.075 Base-Backbone interact. energy: -0.024 local terms energy: -105.457067 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -21.043 flat angles P-C4'-P energy: -14.278 tors. eta vs tors. theta energy: -31.303 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: 5 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -330.673722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.673722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.673722 (E_RNA) where: Base-Base interactions energy: -231.714 where: short stacking energy: -95.661 Base-Backbone interact. energy: -0.069 local terms energy: -98.890605 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -27.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -321.893689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.893689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.893689 (E_RNA) where: Base-Base interactions energy: -228.814 where: short stacking energy: -95.122 Base-Backbone interact. energy: -0.021 local terms energy: -93.059106 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -26.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -306.081341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.081341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.081341 (E_RNA) where: Base-Base interactions energy: -213.901 where: short stacking energy: -83.616 Base-Backbone interact. energy: -1.656 local terms energy: -90.524693 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -21.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -304.067873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.067873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.067873 (E_RNA) where: Base-Base interactions energy: -212.006 where: short stacking energy: -81.592 Base-Backbone interact. energy: -0.012 local terms energy: -92.049483 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -21.797 flat angles P-C4'-P energy: -5.186 tors. eta vs tors. theta energy: -24.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -294.044595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.044595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.044595 (E_RNA) where: Base-Base interactions energy: -203.896 where: short stacking energy: -85.920 Base-Backbone interact. energy: -1.598 local terms energy: -88.551012 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -13.902 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -25.616 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: 7, replica: 2 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -295.199508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.199508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.199508 (E_RNA) where: Base-Base interactions energy: -209.167 where: short stacking energy: -91.453 Base-Backbone interact. energy: -0.142 local terms energy: -85.890296 where: bonds (distance) C4'-P energy: -7.878 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -25.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -275.798136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.798136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.798136 (E_RNA) where: Base-Base interactions energy: -194.660 where: short stacking energy: -68.213 Base-Backbone interact. energy: -0.133 local terms energy: -81.005264 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -16.345 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -17.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -252.552960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.552960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.552960 (E_RNA) where: Base-Base interactions energy: -172.846 where: short stacking energy: -67.771 Base-Backbone interact. energy: 0.104 local terms energy: -79.810169 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -14.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -88.252842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.252842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.252842 (E_RNA) where: Base-Base interactions energy: -36.338 where: short stacking energy: -26.388 Base-Backbone interact. energy: 0.270 local terms energy: -52.184818 where: bonds (distance) C4'-P energy: -7.889 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -13.774 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: 2.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -329.676398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.676398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.676398 (E_RNA) where: Base-Base interactions energy: -226.661 where: short stacking energy: -98.041 Base-Backbone interact. energy: -0.001 local terms energy: -103.014192 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -20.491 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -27.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -326.792197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.792197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.792197 (E_RNA) where: Base-Base interactions energy: -233.209 where: short stacking energy: -88.575 Base-Backbone interact. energy: -0.231 local terms energy: -93.353163 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -15.791 flat angles C4'-P-C4' energy: -17.247 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -24.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -314.484730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.484730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.484730 (E_RNA) where: Base-Base interactions energy: -223.555 where: short stacking energy: -78.357 Base-Backbone interact. energy: -0.207 local terms energy: -90.723278 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -20.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -314.984211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.984211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.984211 (E_RNA) where: Base-Base interactions energy: -217.760 where: short stacking energy: -86.018 Base-Backbone interact. energy: -0.852 local terms energy: -96.372205 where: bonds (distance) C4'-P energy: -18.253 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -26.088 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: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -312.690930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.690930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.690930 (E_RNA) where: Base-Base interactions energy: -214.218 where: short stacking energy: -92.532 Base-Backbone interact. energy: 0.765 local terms energy: -99.238135 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -25.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -307.283651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.283651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.283651 (E_RNA) where: Base-Base interactions energy: -220.173 where: short stacking energy: -90.545 Base-Backbone interact. energy: 0.527 local terms energy: -87.636894 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -11.863 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -24.578 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: 1 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -284.268397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.268397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.268397 (E_RNA) where: Base-Base interactions energy: -208.388 where: short stacking energy: -79.893 Base-Backbone interact. energy: -0.178 local terms energy: -75.702134 where: bonds (distance) C4'-P energy: -8.757 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -19.467 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -17.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -268.621604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.621604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.621604 (E_RNA) where: Base-Base interactions energy: -193.158 where: short stacking energy: -73.877 Base-Backbone interact. energy: -0.115 local terms energy: -75.348966 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -13.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -291.951520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.951520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.951520 (E_RNA) where: Base-Base interactions energy: -206.115 where: short stacking energy: -78.587 Base-Backbone interact. energy: -0.005 local terms energy: -85.831896 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -12.962 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -23.082 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: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -129.102499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.102499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.102499 (E_RNA) where: Base-Base interactions energy: -65.732 where: short stacking energy: -29.957 Base-Backbone interact. energy: -0.260 local terms energy: -63.110102 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -4.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -333.066459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.066459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.066459 (E_RNA) where: Base-Base interactions energy: -226.238 where: short stacking energy: -99.559 Base-Backbone interact. energy: -1.924 local terms energy: -104.904486 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -30.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -328.652485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.652485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.652485 (E_RNA) where: Base-Base interactions energy: -230.811 where: short stacking energy: -85.317 Base-Backbone interact. energy: -0.202 local terms energy: -97.638745 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -26.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -319.454292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.454292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.454292 (E_RNA) where: Base-Base interactions energy: -220.162 where: short stacking energy: -88.615 Base-Backbone interact. energy: -0.005 local terms energy: -99.287208 where: bonds (distance) C4'-P energy: -18.768 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -29.905 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: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -307.070300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.070300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.070300 (E_RNA) where: Base-Base interactions energy: -220.283 where: short stacking energy: -89.946 Base-Backbone interact. energy: -0.215 local terms energy: -86.572295 where: bonds (distance) C4'-P energy: -13.040 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -25.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -308.015875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.015875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.015875 (E_RNA) where: Base-Base interactions energy: -211.273 where: short stacking energy: -87.571 Base-Backbone interact. energy: -0.002 local terms energy: -96.741232 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -26.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -287.641712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.641712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.641712 (E_RNA) where: Base-Base interactions energy: -200.839 where: short stacking energy: -77.640 Base-Backbone interact. energy: -0.002 local terms energy: -86.800860 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -17.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -294.011584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.011584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.011584 (E_RNA) where: Base-Base interactions energy: -207.775 where: short stacking energy: -86.094 Base-Backbone interact. energy: -0.054 local terms energy: -86.182571 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -15.869 flat angles C4'-P-C4' energy: -20.173 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -22.461 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: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -279.303889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.303889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.303889 (E_RNA) where: Base-Base interactions energy: -193.436 where: short stacking energy: -76.698 Base-Backbone interact. energy: -0.355 local terms energy: -85.512381 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -13.053 flat angles C4'-P-C4' energy: -15.328 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -22.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -246.318680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.318680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.318680 (E_RNA) where: Base-Base interactions energy: -177.830 where: short stacking energy: -68.935 Base-Backbone interact. energy: -0.508 local terms energy: -67.981160 where: bonds (distance) C4'-P energy: -3.304 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -9.827 tors. eta vs tors. theta energy: -19.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -137.560526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.560526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.560526 (E_RNA) where: Base-Base interactions energy: -80.604 where: short stacking energy: -36.868 Base-Backbone interact. energy: -0.368 local terms energy: -56.588248 where: bonds (distance) C4'-P energy: -8.820 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -13.076 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -3.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -326.830083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.830083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.830083 (E_RNA) where: Base-Base interactions energy: -226.378 where: short stacking energy: -90.577 Base-Backbone interact. energy: -0.011 local terms energy: -100.441142 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -30.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -321.613015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.613015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.613015 (E_RNA) where: Base-Base interactions energy: -229.098 where: short stacking energy: -93.656 Base-Backbone interact. energy: -0.041 local terms energy: -92.473659 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -18.142 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -24.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -319.022514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.022514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.022514 (E_RNA) where: Base-Base interactions energy: -218.033 where: short stacking energy: -91.177 Base-Backbone interact. energy: -0.221 local terms energy: -100.768860 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -17.268 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -29.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -304.293379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.293379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.293379 (E_RNA) where: Base-Base interactions energy: -205.499 where: short stacking energy: -90.707 Base-Backbone interact. energy: -0.586 local terms energy: -98.208333 where: bonds (distance) C4'-P energy: -19.420 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -14.031 tors. eta vs tors. theta energy: -22.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -297.911751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.911751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.911751 (E_RNA) where: Base-Base interactions energy: -206.559 where: short stacking energy: -84.170 Base-Backbone interact. energy: -0.107 local terms energy: -91.245866 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -18.314 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -22.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -305.143476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.143476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.143476 (E_RNA) where: Base-Base interactions energy: -211.945 where: short stacking energy: -91.048 Base-Backbone interact. energy: -0.032 local terms energy: -93.167194 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -27.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -281.943394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.943394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.943394 (E_RNA) where: Base-Base interactions energy: -201.314 where: short stacking energy: -75.389 Base-Backbone interact. energy: -0.022 local terms energy: -80.607513 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -15.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -270.897324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.897324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.897324 (E_RNA) where: Base-Base interactions energy: -190.974 where: short stacking energy: -74.787 Base-Backbone interact. energy: -0.219 local terms energy: -79.703861 where: bonds (distance) C4'-P energy: -14.792 bonds (distance) P-C4' energy: -15.175 flat angles C4'-P-C4' energy: -16.774 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -20.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -292.367759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.367759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.367759 (E_RNA) where: Base-Base interactions energy: -211.615 where: short stacking energy: -86.860 Base-Backbone interact. energy: -0.361 local terms energy: -80.391349 where: bonds (distance) C4'-P energy: -7.480 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -27.416 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: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -140.570533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.570533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.570533 (E_RNA) where: Base-Base interactions energy: -80.537 where: short stacking energy: -41.052 Base-Backbone interact. energy: -0.171 local terms energy: -59.862471 where: bonds (distance) C4'-P energy: -11.706 bonds (distance) P-C4' energy: -12.485 flat angles C4'-P-C4' energy: -18.490 flat angles P-C4'-P energy: -6.797 tors. eta vs tors. theta energy: -10.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -329.581260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.581260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.581260 (E_RNA) where: Base-Base interactions energy: -220.812 where: short stacking energy: -90.102 Base-Backbone interact. energy: -0.004 local terms energy: -108.765517 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -28.789 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: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -330.978047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.978047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.978047 (E_RNA) where: Base-Base interactions energy: -228.666 where: short stacking energy: -98.231 Base-Backbone interact. energy: -0.003 local terms energy: -102.309100 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -27.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -313.736338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.736338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.736338 (E_RNA) where: Base-Base interactions energy: -210.319 where: short stacking energy: -89.766 Base-Backbone interact. energy: -0.186 local terms energy: -103.231056 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -27.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -302.984065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.984065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.984065 (E_RNA) where: Base-Base interactions energy: -217.307 where: short stacking energy: -84.745 Base-Backbone interact. energy: -0.257 local terms energy: -85.419746 where: bonds (distance) C4'-P energy: -14.145 bonds (distance) P-C4' energy: -12.937 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -20.551 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: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -304.956960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.956960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.956960 (E_RNA) where: Base-Base interactions energy: -215.945 where: short stacking energy: -91.610 Base-Backbone interact. energy: -0.118 local terms energy: -88.893587 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -24.607 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: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -300.926198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.926198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.926198 (E_RNA) where: Base-Base interactions energy: -216.095 where: short stacking energy: -89.161 Base-Backbone interact. energy: -0.027 local terms energy: -84.803507 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -14.048 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -12.418 tors. eta vs tors. theta energy: -18.202 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: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -289.905640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.905640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.905640 (E_RNA) where: Base-Base interactions energy: -208.004 where: short stacking energy: -89.795 Base-Backbone interact. energy: -0.010 local terms energy: -81.891765 where: bonds (distance) C4'-P energy: -9.843 bonds (distance) P-C4' energy: -13.702 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -27.424 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: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -292.765597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.765597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.765597 (E_RNA) where: Base-Base interactions energy: -212.834 where: short stacking energy: -83.915 Base-Backbone interact. energy: -1.299 local terms energy: -78.631978 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -21.139 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: 9, replica: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -269.155852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.155852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.155852 (E_RNA) where: Base-Base interactions energy: -193.108 where: short stacking energy: -78.591 Base-Backbone interact. energy: -0.111 local terms energy: -75.936517 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -11.741 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -16.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -100.127841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.127841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.127841 (E_RNA) where: Base-Base interactions energy: -44.160 where: short stacking energy: -39.488 Base-Backbone interact. energy: 0.283 local terms energy: -56.251266 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -11.598 flat angles C4'-P-C4' energy: -15.077 flat angles P-C4'-P energy: -8.213 tors. eta vs tors. theta energy: -3.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -334.728725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.728725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.728725 (E_RNA) where: Base-Base interactions energy: -233.336 where: short stacking energy: -92.749 Base-Backbone interact. energy: -0.157 local terms energy: -101.235618 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -25.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -334.902780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.902780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.902780 (E_RNA) where: Base-Base interactions energy: -227.345 where: short stacking energy: -93.217 Base-Backbone interact. energy: -0.009 local terms energy: -107.549211 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -29.111 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: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -315.011637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.011637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.011637 (E_RNA) where: Base-Base interactions energy: -216.608 where: short stacking energy: -93.741 Base-Backbone interact. energy: -0.081 local terms energy: -98.322211 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -25.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -315.047087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.047087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.047087 (E_RNA) where: Base-Base interactions energy: -226.420 where: short stacking energy: -89.853 Base-Backbone interact. energy: -0.405 local terms energy: -88.221971 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -8.090 tors. eta vs tors. theta energy: -24.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -303.127286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.127286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.127286 (E_RNA) where: Base-Base interactions energy: -210.347 where: short stacking energy: -91.629 Base-Backbone interact. energy: -0.669 local terms energy: -92.111894 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -26.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -302.563739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.563739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.563739 (E_RNA) where: Base-Base interactions energy: -207.116 where: short stacking energy: -94.847 Base-Backbone interact. energy: -0.023 local terms energy: -95.424395 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -19.880 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -28.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -295.416418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.416418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.416418 (E_RNA) where: Base-Base interactions energy: -205.362 where: short stacking energy: -85.055 Base-Backbone interact. energy: -0.084 local terms energy: -89.970422 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -8.360 tors. eta vs tors. theta energy: -24.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -294.207910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.207910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.207910 (E_RNA) where: Base-Base interactions energy: -223.541 where: short stacking energy: -80.750 Base-Backbone interact. energy: -0.656 local terms energy: -70.010671 where: bonds (distance) C4'-P energy: -7.501 bonds (distance) P-C4' energy: -10.944 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -24.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -273.254207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.254207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.254207 (E_RNA) where: Base-Base interactions energy: -197.976 where: short stacking energy: -82.417 Base-Backbone interact. energy: -0.108 local terms energy: -75.169620 where: bonds (distance) C4'-P energy: -7.361 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -11.934 tors. eta vs tors. theta energy: -22.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -97.617934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.617934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.617934 (E_RNA) where: Base-Base interactions energy: -36.225 where: short stacking energy: -35.751 Base-Backbone interact. energy: 0.190 local terms energy: -61.582449 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: 1.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -333.785279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.785279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.785279 (E_RNA) where: Base-Base interactions energy: -236.339 where: short stacking energy: -87.894 Base-Backbone interact. energy: -0.589 local terms energy: -96.857214 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -21.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -325.972439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.972439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.972439 (E_RNA) where: Base-Base interactions energy: -227.972 where: short stacking energy: -83.608 Base-Backbone interact. energy: -1.499 local terms energy: -96.501350 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -15.391 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -25.130 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: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -332.092021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.092021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.092021 (E_RNA) where: Base-Base interactions energy: -236.957 where: short stacking energy: -92.599 Base-Backbone interact. energy: -0.293 local terms energy: -94.841256 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -25.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -310.762877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.762877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.762877 (E_RNA) where: Base-Base interactions energy: -214.642 where: short stacking energy: -84.908 Base-Backbone interact. energy: -0.001 local terms energy: -96.120150 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -15.071 tors. eta vs tors. theta energy: -25.456 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: 5, replica: 5 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -298.463430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.463430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.463430 (E_RNA) where: Base-Base interactions energy: -202.884 where: short stacking energy: -84.296 Base-Backbone interact. energy: -0.059 local terms energy: -95.520425 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -18.599 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -25.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -305.127439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.127439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.127439 (E_RNA) where: Base-Base interactions energy: -211.907 where: short stacking energy: -80.992 Base-Backbone interact. energy: -0.432 local terms energy: -92.788183 where: bonds (distance) C4'-P energy: -16.996 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -22.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -305.097098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.097098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.097098 (E_RNA) where: Base-Base interactions energy: -217.726 where: short stacking energy: -76.791 Base-Backbone interact. energy: 0.264 local terms energy: -87.635161 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -12.498 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -21.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -276.032133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.032133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.032133 (E_RNA) where: Base-Base interactions energy: -195.327 where: short stacking energy: -73.679 Base-Backbone interact. energy: -0.963 local terms energy: -79.741885 where: bonds (distance) C4'-P energy: -12.136 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -10.422 tors. eta vs tors. theta energy: -21.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -284.304287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.304287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.304287 (E_RNA) where: Base-Base interactions energy: -199.147 where: short stacking energy: -81.792 Base-Backbone interact. energy: -0.560 local terms energy: -84.597058 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -23.913 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: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -92.100596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.100596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.100596 (E_RNA) where: Base-Base interactions energy: -33.599 where: short stacking energy: -30.739 Base-Backbone interact. energy: 0.454 local terms energy: -58.955717 where: bonds (distance) C4'-P energy: -14.736 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -4.610 tors. eta vs tors. theta energy: -3.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -329.288801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.288801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.288801 (E_RNA) where: Base-Base interactions energy: -228.774 where: short stacking energy: -94.979 Base-Backbone interact. energy: -1.104 local terms energy: -99.410069 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -25.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -333.502686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.502686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.502686 (E_RNA) where: Base-Base interactions energy: -238.645 where: short stacking energy: -94.649 Base-Backbone interact. energy: -0.304 local terms energy: -94.554056 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -24.850 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: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -336.875578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.875578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.875578 (E_RNA) where: Base-Base interactions energy: -238.589 where: short stacking energy: -92.577 Base-Backbone interact. energy: -0.578 local terms energy: -97.708960 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -29.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -313.379712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.379712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.379712 (E_RNA) where: Base-Base interactions energy: -218.401 where: short stacking energy: -86.897 Base-Backbone interact. energy: -0.318 local terms energy: -94.660632 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -24.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -314.951674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.951674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.951674 (E_RNA) where: Base-Base interactions energy: -219.683 where: short stacking energy: -92.000 Base-Backbone interact. energy: -0.035 local terms energy: -95.233790 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -12.575 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -28.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -301.553339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.553339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.553339 (E_RNA) where: Base-Base interactions energy: -204.142 where: short stacking energy: -86.000 Base-Backbone interact. energy: -0.099 local terms energy: -97.312162 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -28.273 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: 7, replica: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -302.036713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.036713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.036713 (E_RNA) where: Base-Base interactions energy: -215.249 where: short stacking energy: -88.935 Base-Backbone interact. energy: -0.006 local terms energy: -86.781966 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -13.214 flat angles C4'-P-C4' energy: -20.056 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -26.799 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: 9 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -287.937489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.937489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.937489 (E_RNA) where: Base-Base interactions energy: -199.359 where: short stacking energy: -78.981 Base-Backbone interact. energy: -0.078 local terms energy: -88.499737 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -13.513 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -22.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -264.421916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.421916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.421916 (E_RNA) where: Base-Base interactions energy: -183.960 where: short stacking energy: -83.399 Base-Backbone interact. energy: -0.288 local terms energy: -80.174685 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -22.084 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: 10, replica: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -94.129490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.129490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.129490 (E_RNA) where: Base-Base interactions energy: -32.222 where: short stacking energy: -28.417 Base-Backbone interact. energy: -0.502 local terms energy: -61.405368 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: 1.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -326.703961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.703961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.703961 (E_RNA) where: Base-Base interactions energy: -229.181 where: short stacking energy: -89.664 Base-Backbone interact. energy: 0.489 local terms energy: -98.011667 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -24.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -333.953970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.953970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.953970 (E_RNA) where: Base-Base interactions energy: -237.664 where: short stacking energy: -86.699 Base-Backbone interact. energy: -0.275 local terms energy: -96.014300 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -24.624 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: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -322.606671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.606671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.606671 (E_RNA) where: Base-Base interactions energy: -231.513 where: short stacking energy: -87.575 Base-Backbone interact. energy: -0.307 local terms energy: -90.786266 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -25.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -316.853682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.853682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.853682 (E_RNA) where: Base-Base interactions energy: -222.914 where: short stacking energy: -93.867 Base-Backbone interact. energy: -0.009 local terms energy: -93.930406 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -24.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -289.074140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.074140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.074140 (E_RNA) where: Base-Base interactions energy: -199.930 where: short stacking energy: -81.845 Base-Backbone interact. energy: -0.323 local terms energy: -88.821692 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -23.678 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: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -294.680007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.680007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.680007 (E_RNA) where: Base-Base interactions energy: -200.176 where: short stacking energy: -84.239 Base-Backbone interact. energy: -0.116 local terms energy: -94.388116 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -24.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -310.633594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.633594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.633594 (E_RNA) where: Base-Base interactions energy: -218.754 where: short stacking energy: -84.615 Base-Backbone interact. energy: -0.146 local terms energy: -91.733966 where: bonds (distance) C4'-P energy: -15.773 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -25.146 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: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -302.219219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.219219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.219219 (E_RNA) where: Base-Base interactions energy: -207.767 where: short stacking energy: -94.805 Base-Backbone interact. energy: -0.004 local terms energy: -94.448308 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -26.341 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: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -251.826924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.826924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.826924 (E_RNA) where: Base-Base interactions energy: -176.535 where: short stacking energy: -79.547 Base-Backbone interact. energy: -0.174 local terms energy: -75.117553 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -11.494 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -19.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -119.094254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.094254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.094254 (E_RNA) where: Base-Base interactions energy: -50.685 where: short stacking energy: -16.510 Base-Backbone interact. energy: -0.322 local terms energy: -68.087724 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -18.642 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -4.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -318.971712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.971712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.971712 (E_RNA) where: Base-Base interactions energy: -221.077 where: short stacking energy: -93.150 Base-Backbone interact. energy: -0.112 local terms energy: -97.782997 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -28.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -328.442586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.442586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.442586 (E_RNA) where: Base-Base interactions energy: -218.784 where: short stacking energy: -97.947 Base-Backbone interact. energy: -0.157 local terms energy: -109.501583 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -28.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -321.900598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.900598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.900598 (E_RNA) where: Base-Base interactions energy: -228.581 where: short stacking energy: -89.717 Base-Backbone interact. energy: -0.237 local terms energy: -93.082287 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -26.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -304.668451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.668451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.668451 (E_RNA) where: Base-Base interactions energy: -214.364 where: short stacking energy: -89.855 Base-Backbone interact. energy: -0.512 local terms energy: -89.792885 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -17.803 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: -26.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -298.314255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.314255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.314255 (E_RNA) where: Base-Base interactions energy: -209.659 where: short stacking energy: -82.966 Base-Backbone interact. energy: -0.073 local terms energy: -88.583019 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -16.047 flat angles C4'-P-C4' energy: -17.012 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -22.935 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: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -297.560445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.560445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.560445 (E_RNA) where: Base-Base interactions energy: -209.256 where: short stacking energy: -89.252 Base-Backbone interact. energy: -0.089 local terms energy: -88.214954 where: bonds (distance) C4'-P energy: -12.523 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -17.065 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -24.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -289.045297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.045297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.045297 (E_RNA) where: Base-Base interactions energy: -205.703 where: short stacking energy: -87.483 Base-Backbone interact. energy: -0.292 local terms energy: -83.050518 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -13.067 flat angles C4'-P-C4' energy: -17.242 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -22.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -303.044598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.044598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.044598 (E_RNA) where: Base-Base interactions energy: -212.084 where: short stacking energy: -90.610 Base-Backbone interact. energy: -0.016 local terms energy: -90.944838 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: -27.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -220.894933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.894933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.894933 (E_RNA) where: Base-Base interactions energy: -144.606 where: short stacking energy: -62.721 Base-Backbone interact. energy: -0.250 local terms energy: -76.038246 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -13.589 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -10.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -109.936977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.936977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.936977 (E_RNA) where: Base-Base interactions energy: -40.168 where: short stacking energy: -30.196 Base-Backbone interact. energy: -0.498 local terms energy: -69.271579 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -2.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -325.130620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.130620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.130620 (E_RNA) where: Base-Base interactions energy: -224.003 where: short stacking energy: -90.320 Base-Backbone interact. energy: -0.059 local terms energy: -101.068768 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -25.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -328.269781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.269781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.269781 (E_RNA) where: Base-Base interactions energy: -230.108 where: short stacking energy: -82.351 Base-Backbone interact. energy: 0.273 local terms energy: -98.435289 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: -23.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -319.151632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.151632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.151632 (E_RNA) where: Base-Base interactions energy: -221.282 where: short stacking energy: -93.278 Base-Backbone interact. energy: -0.092 local terms energy: -97.777765 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -16.254 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: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -315.951077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.951077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.951077 (E_RNA) where: Base-Base interactions energy: -220.098 where: short stacking energy: -80.999 Base-Backbone interact. energy: -1.063 local terms energy: -94.790775 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -27.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -310.413038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.413038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.413038 (E_RNA) where: Base-Base interactions energy: -219.486 where: short stacking energy: -86.616 Base-Backbone interact. energy: -0.029 local terms energy: -90.897902 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -24.919 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: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -287.625436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.625436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.625436 (E_RNA) where: Base-Base interactions energy: -201.829 where: short stacking energy: -85.803 Base-Backbone interact. energy: -0.345 local terms energy: -85.452039 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -12.542 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -24.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -273.149193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.149193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.149193 (E_RNA) where: Base-Base interactions energy: -185.783 where: short stacking energy: -78.492 Base-Backbone interact. energy: -0.094 local terms energy: -87.272774 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -22.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -291.414663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.414663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.414663 (E_RNA) where: Base-Base interactions energy: -211.705 where: short stacking energy: -93.805 Base-Backbone interact. energy: -0.005 local terms energy: -79.704668 where: bonds (distance) C4'-P energy: -7.794 bonds (distance) P-C4' energy: -9.984 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -27.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -223.585756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.585756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.585756 (E_RNA) where: Base-Base interactions energy: -146.155 where: short stacking energy: -61.886 Base-Backbone interact. energy: -0.617 local terms energy: -76.814102 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -15.257 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -13.050 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: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -95.669200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.669200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.669200 (E_RNA) where: Base-Base interactions energy: -38.530 where: short stacking energy: -26.578 Base-Backbone interact. energy: -0.556 local terms energy: -56.583735 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -15.507 flat angles C4'-P-C4' energy: -13.929 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -0.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -337.531970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.531970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.531970 (E_RNA) where: Base-Base interactions energy: -235.205 where: short stacking energy: -88.931 Base-Backbone interact. energy: 0.794 local terms energy: -103.121893 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -25.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -321.204085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.204085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.204085 (E_RNA) where: Base-Base interactions energy: -226.767 where: short stacking energy: -96.067 Base-Backbone interact. energy: -0.001 local terms energy: -94.435446 where: bonds (distance) C4'-P energy: -11.839 bonds (distance) P-C4' energy: -19.199 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -30.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -319.241831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.241831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.241831 (E_RNA) where: Base-Base interactions energy: -217.474 where: short stacking energy: -83.649 Base-Backbone interact. energy: -1.096 local terms energy: -100.671537 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -20.671 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -24.131 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: 1 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -314.567374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.567374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.567374 (E_RNA) where: Base-Base interactions energy: -222.704 where: short stacking energy: -87.325 Base-Backbone interact. energy: -0.008 local terms energy: -91.855691 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -27.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -305.446503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.446503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.446503 (E_RNA) where: Base-Base interactions energy: -212.558 where: short stacking energy: -89.615 Base-Backbone interact. energy: -0.013 local terms energy: -92.874852 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -13.716 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -25.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -282.041646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.041646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.041646 (E_RNA) where: Base-Base interactions energy: -197.786 where: short stacking energy: -87.597 Base-Backbone interact. energy: -0.099 local terms energy: -84.156633 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -14.462 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -21.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -304.671744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.671744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.671744 (E_RNA) where: Base-Base interactions energy: -215.765 where: short stacking energy: -93.564 Base-Backbone interact. energy: -0.002 local terms energy: -88.904716 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -27.146 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: 8, replica: 8 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -290.422884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.422884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.422884 (E_RNA) where: Base-Base interactions energy: -206.924 where: short stacking energy: -83.638 Base-Backbone interact. energy: -0.127 local terms energy: -83.371865 where: bonds (distance) C4'-P energy: -11.504 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -26.647 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: 9, replica: 2 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -252.259806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.259806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.259806 (E_RNA) where: Base-Base interactions energy: -182.798 where: short stacking energy: -75.657 Base-Backbone interact. energy: 0.133 local terms energy: -69.595595 where: bonds (distance) C4'-P energy: -13.306 bonds (distance) P-C4' energy: -13.634 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -16.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -96.588192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.588192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.588192 (E_RNA) where: Base-Base interactions energy: -36.754 where: short stacking energy: -36.754 Base-Backbone interact. energy: 0.807 local terms energy: -60.641575 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -11.064 flat angles C4'-P-C4' energy: -13.217 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -4.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -332.773861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.773861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.773861 (E_RNA) where: Base-Base interactions energy: -236.680 where: short stacking energy: -91.339 Base-Backbone interact. energy: -0.287 local terms energy: -95.806743 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -26.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -323.596808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.596808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.596808 (E_RNA) where: Base-Base interactions energy: -218.892 where: short stacking energy: -88.603 Base-Backbone interact. energy: -0.059 local terms energy: -104.645540 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -26.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -319.783054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.783054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.783054 (E_RNA) where: Base-Base interactions energy: -230.580 where: short stacking energy: -102.848 Base-Backbone interact. energy: -0.001 local terms energy: -89.202158 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -10.823 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -31.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -311.790193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.790193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.790193 (E_RNA) where: Base-Base interactions energy: -226.448 where: short stacking energy: -82.067 Base-Backbone interact. energy: -0.052 local terms energy: -85.290714 where: bonds (distance) C4'-P energy: -13.752 bonds (distance) P-C4' energy: -15.214 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -21.364 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: 297 Temperature: 1.100000 Total energy: -316.727209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.727209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.727209 (E_RNA) where: Base-Base interactions energy: -226.786 where: short stacking energy: -89.750 Base-Backbone interact. energy: 2.246 local terms energy: -92.187168 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -26.076 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: 6, replica: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -303.962187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.962187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.962187 (E_RNA) where: Base-Base interactions energy: -217.300 where: short stacking energy: -85.715 Base-Backbone interact. energy: -0.002 local terms energy: -86.660070 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -5.962 tors. eta vs tors. theta energy: -26.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -293.666773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.666773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.666773 (E_RNA) where: Base-Base interactions energy: -200.012 where: short stacking energy: -80.849 Base-Backbone interact. energy: -0.242 local terms energy: -93.413107 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -18.487 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -24.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -278.753432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.753432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.753432 (E_RNA) where: Base-Base interactions energy: -194.011 where: short stacking energy: -82.890 Base-Backbone interact. energy: -0.228 local terms energy: -84.514310 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -11.365 flat angles C4'-P-C4' energy: -19.675 flat angles P-C4'-P energy: -12.827 tors. eta vs tors. theta energy: -24.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -266.011879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.011879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.011879 (E_RNA) where: Base-Base interactions energy: -184.917 where: short stacking energy: -85.985 Base-Backbone interact. energy: -0.087 local terms energy: -81.007712 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -20.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -94.109827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.109827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.109827 (E_RNA) where: Base-Base interactions energy: -37.441 where: short stacking energy: -23.336 Base-Backbone interact. energy: -0.341 local terms energy: -56.328005 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: 5.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -320.458006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.458006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.458006 (E_RNA) where: Base-Base interactions energy: -222.334 where: short stacking energy: -91.851 Base-Backbone interact. energy: 0.323 local terms energy: -98.447601 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -28.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -333.860737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.860737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.860737 (E_RNA) where: Base-Base interactions energy: -235.207 where: short stacking energy: -93.298 Base-Backbone interact. energy: -0.217 local terms energy: -98.437110 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -24.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -314.621727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.621727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.621727 (E_RNA) where: Base-Base interactions energy: -218.984 where: short stacking energy: -90.119 Base-Backbone interact. energy: -0.523 local terms energy: -95.114480 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -25.373 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: 4, replica: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -322.537568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.537568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.537568 (E_RNA) where: Base-Base interactions energy: -218.974 where: short stacking energy: -92.931 Base-Backbone interact. energy: -0.019 local terms energy: -103.544594 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -22.478 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -25.990 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: 298 Temperature: 1.100000 Total energy: -293.748219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.748219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.748219 (E_RNA) where: Base-Base interactions energy: -203.762 where: short stacking energy: -79.603 Base-Backbone interact. energy: -0.075 local terms energy: -89.911379 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -13.261 tors. eta vs tors. theta energy: -19.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -305.888152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.888152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.888152 (E_RNA) where: Base-Base interactions energy: -220.956 where: short stacking energy: -83.433 Base-Backbone interact. energy: -0.899 local terms energy: -84.032981 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -13.738 flat angles P-C4'-P energy: -10.443 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: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -292.207001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.207001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.207001 (E_RNA) where: Base-Base interactions energy: -201.444 where: short stacking energy: -91.326 Base-Backbone interact. energy: -0.416 local terms energy: -90.346397 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -24.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -295.317368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.317368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.317368 (E_RNA) where: Base-Base interactions energy: -203.773 where: short stacking energy: -92.490 Base-Backbone interact. energy: -0.136 local terms energy: -91.408089 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -18.326 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -26.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -232.696717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.696717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.696717 (E_RNA) where: Base-Base interactions energy: -156.176 where: short stacking energy: -62.198 Base-Backbone interact. energy: -0.516 local terms energy: -76.004475 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -14.926 flat angles C4'-P-C4' energy: -15.803 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -16.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -88.194375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.194375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.194375 (E_RNA) where: Base-Base interactions energy: -35.748 where: short stacking energy: -35.178 Base-Backbone interact. energy: -0.398 local terms energy: -52.048668 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -9.874 flat angles C4'-P-C4' energy: -15.762 flat angles P-C4'-P energy: -6.488 tors. eta vs tors. theta energy: -0.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -327.395462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.395462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.395462 (E_RNA) where: Base-Base interactions energy: -225.681 where: short stacking energy: -99.790 Base-Backbone interact. energy: -0.051 local terms energy: -101.662914 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -15.303 flat angles C4'-P-C4' energy: -22.355 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -31.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -329.211474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.211474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.211474 (E_RNA) where: Base-Base interactions energy: -232.578 where: short stacking energy: -84.736 Base-Backbone interact. energy: -0.211 local terms energy: -96.423252 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -24.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -314.943235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.943235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.943235 (E_RNA) where: Base-Base interactions energy: -226.173 where: short stacking energy: -87.094 Base-Backbone interact. energy: 0.742 local terms energy: -89.512516 where: bonds (distance) C4'-P energy: -13.075 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -17.020 flat angles P-C4'-P energy: -12.992 tors. eta vs tors. theta energy: -25.525 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: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -317.987819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.987819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.987819 (E_RNA) where: Base-Base interactions energy: -219.902 where: short stacking energy: -87.119 Base-Backbone interact. energy: -0.067 local terms energy: -98.018594 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -19.842 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -21.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -302.174455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.174455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.174455 (E_RNA) where: Base-Base interactions energy: -213.381 where: short stacking energy: -90.786 Base-Backbone interact. energy: -0.210 local terms energy: -88.583086 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -22.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -299.635797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.635797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.635797 (E_RNA) where: Base-Base interactions energy: -211.449 where: short stacking energy: -86.799 Base-Backbone interact. energy: -0.064 local terms energy: -88.123450 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -21.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -292.252070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.252070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.252070 (E_RNA) where: Base-Base interactions energy: -203.620 where: short stacking energy: -82.038 Base-Backbone interact. energy: -0.311 local terms energy: -88.320444 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -23.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -286.674176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.674176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.674176 (E_RNA) where: Base-Base interactions energy: -197.566 where: short stacking energy: -84.396 Base-Backbone interact. energy: -0.004 local terms energy: -89.103658 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -15.833 flat angles P-C4'-P energy: -15.568 tors. eta vs tors. theta energy: -26.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -224.976496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.976496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.976496 (E_RNA) where: Base-Base interactions energy: -161.641 where: short stacking energy: -63.975 Base-Backbone interact. energy: -0.081 local terms energy: -63.255163 where: bonds (distance) C4'-P energy: -11.301 bonds (distance) P-C4' energy: -18.290 flat angles C4'-P-C4' energy: -14.802 flat angles P-C4'-P energy: -10.496 tors. eta vs tors. theta energy: -8.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -96.502007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.502007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.502007 (E_RNA) where: Base-Base interactions energy: -39.734 where: short stacking energy: -33.476 Base-Backbone interact. energy: -0.082 local terms energy: -56.686230 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -4.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -326.380680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.380680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.380680 (E_RNA) where: Base-Base interactions energy: -220.908 where: short stacking energy: -95.139 Base-Backbone interact. energy: -0.006 local terms energy: -105.466906 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: -29.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -331.848844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.848844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.848844 (E_RNA) where: Base-Base interactions energy: -224.252 where: short stacking energy: -101.822 Base-Backbone interact. energy: 0.087 local terms energy: -107.684126 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -29.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -314.844161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.844161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.844161 (E_RNA) where: Base-Base interactions energy: -233.276 where: short stacking energy: -91.417 Base-Backbone interact. energy: -0.196 local terms energy: -81.371650 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -20.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -318.643947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.643947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.643947 (E_RNA) where: Base-Base interactions energy: -216.790 where: short stacking energy: -89.594 Base-Backbone interact. energy: -0.003 local terms energy: -101.850876 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -17.713 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -27.420 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: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -310.051621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.051621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.051621 (E_RNA) where: Base-Base interactions energy: -216.455 where: short stacking energy: -85.220 Base-Backbone interact. energy: -0.063 local terms energy: -93.532827 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -14.257 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -22.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -293.489453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.489453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.489453 (E_RNA) where: Base-Base interactions energy: -208.849 where: short stacking energy: -81.871 Base-Backbone interact. energy: -0.114 local terms energy: -84.526647 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -13.577 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -21.877 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: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -294.420246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.420246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.420246 (E_RNA) where: Base-Base interactions energy: -205.833 where: short stacking energy: -86.993 Base-Backbone interact. energy: -0.043 local terms energy: -88.544486 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -17.773 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -23.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -278.629479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.629479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.629479 (E_RNA) where: Base-Base interactions energy: -202.644 where: short stacking energy: -85.418 Base-Backbone interact. energy: -0.303 local terms energy: -75.682276 where: bonds (distance) C4'-P energy: -13.806 bonds (distance) P-C4' energy: -14.686 flat angles C4'-P-C4' energy: -14.343 flat angles P-C4'-P energy: -8.843 tors. eta vs tors. theta energy: -24.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -215.353517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.353517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.353517 (E_RNA) where: Base-Base interactions energy: -140.213 where: short stacking energy: -59.601 Base-Backbone interact. energy: -0.286 local terms energy: -74.854267 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -11.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -88.229869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.229869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.229869 (E_RNA) where: Base-Base interactions energy: -32.309 where: short stacking energy: -29.734 Base-Backbone interact. energy: -0.115 local terms energy: -55.806471 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -15.282 flat angles P-C4'-P energy: -4.713 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: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -324.841743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.841743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.841743 (E_RNA) where: Base-Base interactions energy: -226.981 where: short stacking energy: -93.867 Base-Backbone interact. energy: 0.123 local terms energy: -97.983604 where: bonds (distance) C4'-P energy: -13.268 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -29.370 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: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -328.431034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.431034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.431034 (E_RNA) where: Base-Base interactions energy: -228.146 where: short stacking energy: -89.590 Base-Backbone interact. energy: -0.401 local terms energy: -99.883657 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -23.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -317.952955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.952955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.952955 (E_RNA) where: Base-Base interactions energy: -211.100 where: short stacking energy: -94.314 Base-Backbone interact. energy: -0.001 local terms energy: -106.852312 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -18.571 tors. eta vs tors. theta energy: -29.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -310.947785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.947785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.947785 (E_RNA) where: Base-Base interactions energy: -206.220 where: short stacking energy: -87.823 Base-Backbone interact. energy: -0.002 local terms energy: -104.725881 where: bonds (distance) C4'-P energy: -17.015 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -30.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -302.508000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.508000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.508000 (E_RNA) where: Base-Base interactions energy: -216.466 where: short stacking energy: -90.959 Base-Backbone interact. energy: -0.616 local terms energy: -85.425304 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -25.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -302.367193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.367193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.367193 (E_RNA) where: Base-Base interactions energy: -205.844 where: short stacking energy: -89.278 Base-Backbone interact. energy: 0.333 local terms energy: -96.855883 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -25.836 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: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -300.086178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.086178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.086178 (E_RNA) where: Base-Base interactions energy: -213.769 where: short stacking energy: -89.276 Base-Backbone interact. energy: -0.736 local terms energy: -85.580919 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -12.677 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -12.429 tors. eta vs tors. theta energy: -23.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -289.294710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.294710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.294710 (E_RNA) where: Base-Base interactions energy: -207.342 where: short stacking energy: -85.835 Base-Backbone interact. energy: -0.194 local terms energy: -81.759063 where: bonds (distance) C4'-P energy: -9.611 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -13.560 tors. eta vs tors. theta energy: -23.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -273.732813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.732813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.732813 (E_RNA) where: Base-Base interactions energy: -193.337 where: short stacking energy: -79.025 Base-Backbone interact. energy: -0.329 local terms energy: -80.067266 where: bonds (distance) C4'-P energy: -10.775 bonds (distance) P-C4' energy: -13.038 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -19.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -84.854988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.854988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.854988 (E_RNA) where: Base-Base interactions energy: -30.778 where: short stacking energy: -29.223 Base-Backbone interact. energy: -0.053 local terms energy: -54.024223 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -6.658 tors. eta vs tors. theta energy: 2.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -328.407981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.407981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.407981 (E_RNA) where: Base-Base interactions energy: -229.958 where: short stacking energy: -92.718 Base-Backbone interact. energy: -0.199 local terms energy: -98.251350 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -23.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -324.091961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.091961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.091961 (E_RNA) where: Base-Base interactions energy: -224.335 where: short stacking energy: -90.927 Base-Backbone interact. energy: -0.430 local terms energy: -99.327680 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -16.281 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: 3, replica: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -322.121369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.121369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.121369 (E_RNA) where: Base-Base interactions energy: -222.549 where: short stacking energy: -97.228 Base-Backbone interact. energy: -0.000 local terms energy: -99.572077 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -28.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -297.736005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.736005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.736005 (E_RNA) where: Base-Base interactions energy: -203.940 where: short stacking energy: -96.568 Base-Backbone interact. energy: -0.668 local terms energy: -93.127253 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -14.901 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -23.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -315.507261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.507261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.507261 (E_RNA) where: Base-Base interactions energy: -223.371 where: short stacking energy: -88.249 Base-Backbone interact. energy: -0.020 local terms energy: -92.115969 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -24.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -288.781965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.781965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.781965 (E_RNA) where: Base-Base interactions energy: -201.981 where: short stacking energy: -87.579 Base-Backbone interact. energy: -0.393 local terms energy: -86.407773 where: bonds (distance) C4'-P energy: -10.147 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -25.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -301.016627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.016627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.016627 (E_RNA) where: Base-Base interactions energy: -212.262 where: short stacking energy: -89.021 Base-Backbone interact. energy: -0.506 local terms energy: -88.249200 where: bonds (distance) C4'-P energy: -16.933 bonds (distance) P-C4' energy: -13.811 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -27.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -282.061570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.061570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.061570 (E_RNA) where: Base-Base interactions energy: -195.380 where: short stacking energy: -84.582 Base-Backbone interact. energy: -0.028 local terms energy: -86.653476 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -19.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -280.981676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.981676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.981676 (E_RNA) where: Base-Base interactions energy: -195.791 where: short stacking energy: -82.676 Base-Backbone interact. energy: -0.001 local terms energy: -85.189531 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -13.938 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -24.746 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: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -95.408830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.408830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.408830 (E_RNA) where: Base-Base interactions energy: -41.713 where: short stacking energy: -37.898 Base-Backbone interact. energy: -0.398 local terms energy: -53.297369 where: bonds (distance) C4'-P energy: -11.802 bonds (distance) P-C4' energy: -11.042 flat angles C4'-P-C4' energy: -13.405 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -6.475 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: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -337.401312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.401312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.401312 (E_RNA) where: Base-Base interactions energy: -238.102 where: short stacking energy: -87.217 Base-Backbone interact. energy: 0.110 local terms energy: -99.409833 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -15.539 tors. eta vs tors. theta energy: -27.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -326.492720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.492720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.492720 (E_RNA) where: Base-Base interactions energy: -228.752 where: short stacking energy: -92.309 Base-Backbone interact. energy: -0.154 local terms energy: -97.586726 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -27.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -323.751908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.751908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.751908 (E_RNA) where: Base-Base interactions energy: -223.875 where: short stacking energy: -89.929 Base-Backbone interact. energy: -0.109 local terms energy: -99.768048 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -23.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -313.076564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.076564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.076564 (E_RNA) where: Base-Base interactions energy: -218.911 where: short stacking energy: -95.277 Base-Backbone interact. energy: -0.162 local terms energy: -94.003312 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -30.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -312.849847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.849847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.849847 (E_RNA) where: Base-Base interactions energy: -213.150 where: short stacking energy: -92.403 Base-Backbone interact. energy: -0.156 local terms energy: -99.542968 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -21.028 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -28.987 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: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -297.200227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.200227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.200227 (E_RNA) where: Base-Base interactions energy: -206.644 where: short stacking energy: -87.067 Base-Backbone interact. energy: -0.073 local terms energy: -90.483177 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -20.825 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: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -293.348494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.348494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.348494 (E_RNA) where: Base-Base interactions energy: -200.382 where: short stacking energy: -82.686 Base-Backbone interact. energy: 0.785 local terms energy: -93.752266 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -21.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -301.440779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.440779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.440779 (E_RNA) where: Base-Base interactions energy: -209.449 where: short stacking energy: -84.468 Base-Backbone interact. energy: -0.050 local terms energy: -91.941875 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -21.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -247.875303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.875303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.875303 (E_RNA) where: Base-Base interactions energy: -170.289 where: short stacking energy: -74.640 Base-Backbone interact. energy: -0.734 local terms energy: -76.852578 where: bonds (distance) C4'-P energy: -18.112 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -13.872 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -17.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -91.777512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.777512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.777512 (E_RNA) where: Base-Base interactions energy: -29.147 where: short stacking energy: -29.147 Base-Backbone interact. energy: -0.157 local terms energy: -62.473212 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -4.624 tors. eta vs tors. theta energy: -2.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -342.368348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.368348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.368348 (E_RNA) where: Base-Base interactions energy: -234.473 where: short stacking energy: -89.876 Base-Backbone interact. energy: -0.089 local terms energy: -107.807049 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -28.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -326.189697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.189697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.189697 (E_RNA) where: Base-Base interactions energy: -231.245 where: short stacking energy: -98.465 Base-Backbone interact. energy: -0.722 local terms energy: -94.222929 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -12.270 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -27.284 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: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -318.879662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.879662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.879662 (E_RNA) where: Base-Base interactions energy: -226.864 where: short stacking energy: -94.159 Base-Backbone interact. energy: -0.107 local terms energy: -91.908517 where: bonds (distance) C4'-P energy: -8.519 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -24.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -303.255622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.255622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.255622 (E_RNA) where: Base-Base interactions energy: -203.484 where: short stacking energy: -90.308 Base-Backbone interact. energy: -0.070 local terms energy: -99.701582 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -27.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -312.866275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.866275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.866275 (E_RNA) where: Base-Base interactions energy: -210.861 where: short stacking energy: -85.224 Base-Backbone interact. energy: -0.091 local terms energy: -101.914643 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -27.705 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: 1 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -312.112151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.112151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.112151 (E_RNA) where: Base-Base interactions energy: -211.245 where: short stacking energy: -85.778 Base-Backbone interact. energy: -0.068 local terms energy: -100.799568 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -28.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -276.034981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.034981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.034981 (E_RNA) where: Base-Base interactions energy: -196.926 where: short stacking energy: -82.824 Base-Backbone interact. energy: -0.714 local terms energy: -78.394845 where: bonds (distance) C4'-P energy: -10.748 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -22.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -274.872518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.872518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.872518 (E_RNA) where: Base-Base interactions energy: -193.884 where: short stacking energy: -84.255 Base-Backbone interact. energy: -0.147 local terms energy: -80.841217 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -12.908 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -21.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -247.081399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.081399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.081399 (E_RNA) where: Base-Base interactions energy: -168.225 where: short stacking energy: -64.543 Base-Backbone interact. energy: 0.287 local terms energy: -79.143742 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -17.051 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -16.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -97.988241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.988241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.988241 (E_RNA) where: Base-Base interactions energy: -37.006 where: short stacking energy: -36.425 Base-Backbone interact. energy: -0.173 local terms energy: -60.809335 where: bonds (distance) C4'-P energy: -9.247 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -12.997 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -7.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -330.086361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.086361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.086361 (E_RNA) where: Base-Base interactions energy: -231.586 where: short stacking energy: -94.512 Base-Backbone interact. energy: -0.116 local terms energy: -98.384342 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -26.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -333.969906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.969906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.969906 (E_RNA) where: Base-Base interactions energy: -230.893 where: short stacking energy: -97.230 Base-Backbone interact. energy: -0.064 local terms energy: -103.013250 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -21.494 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -29.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -323.955152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.955152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.955152 (E_RNA) where: Base-Base interactions energy: -222.249 where: short stacking energy: -92.731 Base-Backbone interact. energy: -0.030 local terms energy: -101.675754 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -27.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -310.504028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.504028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.504028 (E_RNA) where: Base-Base interactions energy: -214.918 where: short stacking energy: -87.721 Base-Backbone interact. energy: -0.557 local terms energy: -95.029142 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -24.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -315.262776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.262776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.262776 (E_RNA) where: Base-Base interactions energy: -220.311 where: short stacking energy: -93.889 Base-Backbone interact. energy: -0.001 local terms energy: -94.950695 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -11.692 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -25.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -295.453217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.453217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.453217 (E_RNA) where: Base-Base interactions energy: -205.285 where: short stacking energy: -83.578 Base-Backbone interact. energy: 0.503 local terms energy: -90.672012 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -22.811 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -20.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -288.435333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.435333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.435333 (E_RNA) where: Base-Base interactions energy: -200.651 where: short stacking energy: -82.419 Base-Backbone interact. energy: 2.306 local terms energy: -90.090668 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -27.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -276.531010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.531010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.531010 (E_RNA) where: Base-Base interactions energy: -190.388 where: short stacking energy: -77.913 Base-Backbone interact. energy: -0.077 local terms energy: -86.065977 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -19.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -271.375954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.375954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.375954 (E_RNA) where: Base-Base interactions energy: -193.316 where: short stacking energy: -71.903 Base-Backbone interact. energy: -0.189 local terms energy: -77.870887 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -13.174 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -18.316 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: 10, replica: 6 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -95.430600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.430600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.430600 (E_RNA) where: Base-Base interactions energy: -37.302 where: short stacking energy: -29.396 Base-Backbone interact. energy: -0.663 local terms energy: -57.465779 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -10.136 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -5.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -332.450601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.450601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.450601 (E_RNA) where: Base-Base interactions energy: -232.367 where: short stacking energy: -93.387 Base-Backbone interact. energy: -0.283 local terms energy: -99.800703 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -17.810 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -27.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -325.894576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.894576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.894576 (E_RNA) where: Base-Base interactions energy: -216.777 where: short stacking energy: -95.046 Base-Backbone interact. energy: -0.084 local terms energy: -109.033367 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -29.472 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: 3, replica: 3 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -330.161487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.161487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.161487 (E_RNA) where: Base-Base interactions energy: -231.946 where: short stacking energy: -94.075 Base-Backbone interact. energy: -0.556 local terms energy: -97.659173 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -27.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -313.478793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.478793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.478793 (E_RNA) where: Base-Base interactions energy: -218.710 where: short stacking energy: -97.507 Base-Backbone interact. energy: -0.074 local terms energy: -94.695382 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: -28.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -291.555382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.555382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.555382 (E_RNA) where: Base-Base interactions energy: -196.405 where: short stacking energy: -79.260 Base-Backbone interact. energy: -0.000 local terms energy: -95.149795 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -18.190 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -24.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -299.481650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.481650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.481650 (E_RNA) where: Base-Base interactions energy: -204.521 where: short stacking energy: -81.567 Base-Backbone interact. energy: 0.299 local terms energy: -95.259591 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -15.347 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -25.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -294.027931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.027931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.027931 (E_RNA) where: Base-Base interactions energy: -205.008 where: short stacking energy: -84.614 Base-Backbone interact. energy: -0.125 local terms energy: -88.894387 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -7.434 tors. eta vs tors. theta energy: -22.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -277.436566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.436566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.436566 (E_RNA) where: Base-Base interactions energy: -193.468 where: short stacking energy: -74.201 Base-Backbone interact. energy: 0.994 local terms energy: -84.962252 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -19.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -270.439938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.439938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.439938 (E_RNA) where: Base-Base interactions energy: -192.457 where: short stacking energy: -77.307 Base-Backbone interact. energy: -0.307 local terms energy: -77.675588 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -12.695 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -18.631 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: 6 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -88.139568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.139568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.139568 (E_RNA) where: Base-Base interactions energy: -28.145 where: short stacking energy: -28.145 Base-Backbone interact. energy: -0.284 local terms energy: -59.709855 where: bonds (distance) C4'-P energy: -14.920 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -7.717 flat angles P-C4'-P energy: -11.194 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: 7 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -337.588061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.588061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.588061 (E_RNA) where: Base-Base interactions energy: -233.107 where: short stacking energy: -99.243 Base-Backbone interact. energy: -0.764 local terms energy: -103.717126 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -26.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -324.123503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.123503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.123503 (E_RNA) where: Base-Base interactions energy: -229.740 where: short stacking energy: -97.433 Base-Backbone interact. energy: -0.234 local terms energy: -94.148943 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -25.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -326.076232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.076232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.076232 (E_RNA) where: Base-Base interactions energy: -229.761 where: short stacking energy: -90.828 Base-Backbone interact. energy: -0.473 local terms energy: -95.842930 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -26.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -313.923219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.923219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.923219 (E_RNA) where: Base-Base interactions energy: -215.503 where: short stacking energy: -88.919 Base-Backbone interact. energy: -0.208 local terms energy: -98.212449 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -24.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -308.905201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.905201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.905201 (E_RNA) where: Base-Base interactions energy: -221.460 where: short stacking energy: -82.426 Base-Backbone interact. energy: -0.606 local terms energy: -86.839268 where: bonds (distance) C4'-P energy: -10.534 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -26.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -300.362833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.362833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.362833 (E_RNA) where: Base-Base interactions energy: -219.758 where: short stacking energy: -93.083 Base-Backbone interact. energy: -0.066 local terms energy: -80.539195 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -8.822 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -23.662 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: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -292.310388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.310388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.310388 (E_RNA) where: Base-Base interactions energy: -196.232 where: short stacking energy: -91.193 Base-Backbone interact. energy: -0.003 local terms energy: -96.075068 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -24.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -290.308870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.308870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.308870 (E_RNA) where: Base-Base interactions energy: -198.886 where: short stacking energy: -81.674 Base-Backbone interact. energy: -0.100 local terms energy: -91.322733 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -14.879 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -22.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -286.042021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.042021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.042021 (E_RNA) where: Base-Base interactions energy: -200.397 where: short stacking energy: -81.639 Base-Backbone interact. energy: -0.244 local terms energy: -85.401716 where: bonds (distance) C4'-P energy: -12.126 bonds (distance) P-C4' energy: -15.165 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -22.621 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: 6 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -106.266503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.266503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.266503 (E_RNA) where: Base-Base interactions energy: -40.114 where: short stacking energy: -39.184 Base-Backbone interact. energy: -0.302 local terms energy: -65.850788 where: bonds (distance) C4'-P energy: -14.386 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -15.516 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -6.335 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: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -331.724974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.724974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.724974 (E_RNA) where: Base-Base interactions energy: -232.544 where: short stacking energy: -94.918 Base-Backbone interact. energy: -0.097 local terms energy: -99.083280 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -25.564 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: 2, replica: 7 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -329.815784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.815784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.815784 (E_RNA) where: Base-Base interactions energy: -222.516 where: short stacking energy: -91.691 Base-Backbone interact. energy: -0.003 local terms energy: -107.296296 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -31.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -318.732955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.732955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.732955 (E_RNA) where: Base-Base interactions energy: -222.821 where: short stacking energy: -90.533 Base-Backbone interact. energy: -0.002 local terms energy: -95.909428 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -19.017 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -28.687 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: 4 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -308.278889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.278889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.278889 (E_RNA) where: Base-Base interactions energy: -207.821 where: short stacking energy: -88.274 Base-Backbone interact. energy: -0.598 local terms energy: -99.860554 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -24.612 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: 308 Temperature: 1.100000 Total energy: -313.830471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.830471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.830471 (E_RNA) where: Base-Base interactions energy: -219.539 where: short stacking energy: -90.609 Base-Backbone interact. energy: -0.056 local terms energy: -94.235437 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -13.248 tors. eta vs tors. theta energy: -23.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -284.638445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.638445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.638445 (E_RNA) where: Base-Base interactions energy: -193.566 where: short stacking energy: -76.085 Base-Backbone interact. energy: -0.125 local terms energy: -90.947050 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -23.816 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: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -297.963678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.963678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.963678 (E_RNA) where: Base-Base interactions energy: -212.821 where: short stacking energy: -88.382 Base-Backbone interact. energy: -0.021 local terms energy: -85.122165 where: bonds (distance) C4'-P energy: -12.940 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -23.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -289.940116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.940116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.940116 (E_RNA) where: Base-Base interactions energy: -204.899 where: short stacking energy: -80.999 Base-Backbone interact. energy: -0.300 local terms energy: -84.741485 where: bonds (distance) C4'-P energy: -15.649 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -22.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -285.983003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.983003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.983003 (E_RNA) where: Base-Base interactions energy: -203.907 where: short stacking energy: -76.757 Base-Backbone interact. energy: -0.603 local terms energy: -81.473099 where: bonds (distance) C4'-P energy: -12.390 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -18.640 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: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -95.829308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.829308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.829308 (E_RNA) where: Base-Base interactions energy: -50.377 where: short stacking energy: -37.175 Base-Backbone interact. energy: 4.384 local terms energy: -49.835954 where: bonds (distance) C4'-P energy: -11.028 bonds (distance) P-C4' energy: -9.460 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -2.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -326.309276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.309276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.309276 (E_RNA) where: Base-Base interactions energy: -227.013 where: short stacking energy: -101.674 Base-Backbone interact. energy: -0.003 local terms energy: -99.293299 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -28.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -323.996178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.996178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.996178 (E_RNA) where: Base-Base interactions energy: -225.090 where: short stacking energy: -85.739 Base-Backbone interact. energy: 0.574 local terms energy: -99.479366 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -23.995 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: 7 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -328.552057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.552057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.552057 (E_RNA) where: Base-Base interactions energy: -230.759 where: short stacking energy: -94.924 Base-Backbone interact. energy: -0.106 local terms energy: -97.687191 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -25.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -315.552146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.552146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.552146 (E_RNA) where: Base-Base interactions energy: -219.657 where: short stacking energy: -91.984 Base-Backbone interact. energy: -0.182 local terms energy: -95.712538 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -28.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -305.050867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.050867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.050867 (E_RNA) where: Base-Base interactions energy: -223.758 where: short stacking energy: -90.270 Base-Backbone interact. energy: -0.033 local terms energy: -81.259639 where: bonds (distance) C4'-P energy: -11.913 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -23.936 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: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -292.937702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.937702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.937702 (E_RNA) where: Base-Base interactions energy: -210.082 where: short stacking energy: -92.958 Base-Backbone interact. energy: -0.165 local terms energy: -82.691258 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -9.388 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -9.820 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: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -282.479008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.479008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.479008 (E_RNA) where: Base-Base interactions energy: -187.650 where: short stacking energy: -79.736 Base-Backbone interact. energy: -0.604 local terms energy: -94.224681 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -22.317 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -24.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -280.445392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.445392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.445392 (E_RNA) where: Base-Base interactions energy: -197.249 where: short stacking energy: -86.296 Base-Backbone interact. energy: -0.334 local terms energy: -82.862425 where: bonds (distance) C4'-P energy: -11.581 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -22.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -264.703626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.703626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.703626 (E_RNA) where: Base-Base interactions energy: -182.489 where: short stacking energy: -80.670 Base-Backbone interact. energy: -0.016 local terms energy: -82.199334 where: bonds (distance) C4'-P energy: -10.385 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -21.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -93.900563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.900563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.900563 (E_RNA) where: Base-Base interactions energy: -37.389 where: short stacking energy: -30.066 Base-Backbone interact. energy: -0.329 local terms energy: -56.181915 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -6.426 tors. eta vs tors. theta energy: 1.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -330.505584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.505584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.505584 (E_RNA) where: Base-Base interactions energy: -224.280 where: short stacking energy: -96.961 Base-Backbone interact. energy: -0.051 local terms energy: -106.175196 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -27.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -323.187034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.187034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.187034 (E_RNA) where: Base-Base interactions energy: -227.723 where: short stacking energy: -100.062 Base-Backbone interact. energy: -0.007 local terms energy: -95.457537 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -27.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -323.347760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.347760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.347760 (E_RNA) where: Base-Base interactions energy: -225.926 where: short stacking energy: -97.526 Base-Backbone interact. energy: -0.000 local terms energy: -97.421608 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -26.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -322.927244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.927244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.927244 (E_RNA) where: Base-Base interactions energy: -224.608 where: short stacking energy: -96.527 Base-Backbone interact. energy: -0.589 local terms energy: -97.730585 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -25.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -314.346962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.346962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.346962 (E_RNA) where: Base-Base interactions energy: -218.427 where: short stacking energy: -89.440 Base-Backbone interact. energy: -0.002 local terms energy: -95.917753 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -27.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -289.049181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.049181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.049181 (E_RNA) where: Base-Base interactions energy: -207.793 where: short stacking energy: -87.013 Base-Backbone interact. energy: -0.301 local terms energy: -80.955965 where: bonds (distance) C4'-P energy: -9.496 bonds (distance) P-C4' energy: -14.341 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -27.484 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: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -296.900261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.900261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.900261 (E_RNA) where: Base-Base interactions energy: -207.258 where: short stacking energy: -90.341 Base-Backbone interact. energy: -0.040 local terms energy: -89.602038 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -10.437 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -27.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -290.260113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.260113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.260113 (E_RNA) where: Base-Base interactions energy: -201.348 where: short stacking energy: -86.370 Base-Backbone interact. energy: -0.149 local terms energy: -88.763353 where: bonds (distance) C4'-P energy: -10.471 bonds (distance) P-C4' energy: -18.416 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -24.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -284.436715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.436715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.436715 (E_RNA) where: Base-Base interactions energy: -197.621 where: short stacking energy: -84.467 Base-Backbone interact. energy: 0.271 local terms energy: -87.087036 where: bonds (distance) C4'-P energy: -13.211 bonds (distance) P-C4' energy: -18.009 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -12.768 tors. eta vs tors. theta energy: -24.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -89.286009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.286009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.286009 (E_RNA) where: Base-Base interactions energy: -44.196 where: short stacking energy: -25.255 Base-Backbone interact. energy: -0.119 local terms energy: -44.971479 where: bonds (distance) C4'-P energy: -13.463 bonds (distance) P-C4' energy: -16.265 flat angles C4'-P-C4' energy: -11.948 flat angles P-C4'-P energy: -7.238 tors. eta vs tors. theta energy: 3.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -336.896127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.896127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.896127 (E_RNA) where: Base-Base interactions energy: -241.162 where: short stacking energy: -90.718 Base-Backbone interact. energy: -0.172 local terms energy: -95.561960 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -6.564 tors. eta vs tors. theta energy: -25.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -329.241074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.241074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.241074 (E_RNA) where: Base-Base interactions energy: -230.488 where: short stacking energy: -101.120 Base-Backbone interact. energy: -0.042 local terms energy: -98.710689 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -29.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -316.130408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.130408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.130408 (E_RNA) where: Base-Base interactions energy: -215.824 where: short stacking energy: -91.939 Base-Backbone interact. energy: -0.049 local terms energy: -100.256985 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -24.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -318.313117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.313117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.313117 (E_RNA) where: Base-Base interactions energy: -228.493 where: short stacking energy: -91.448 Base-Backbone interact. energy: -0.396 local terms energy: -89.423711 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -24.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -307.615557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.615557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.615557 (E_RNA) where: Base-Base interactions energy: -215.346 where: short stacking energy: -88.861 Base-Backbone interact. energy: -0.137 local terms energy: -92.133334 where: bonds (distance) C4'-P energy: -12.743 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -24.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -280.324007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.324007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.324007 (E_RNA) where: Base-Base interactions energy: -200.333 where: short stacking energy: -78.846 Base-Backbone interact. energy: -0.056 local terms energy: -79.935801 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -11.345 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -19.816 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: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -282.867605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.867605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.867605 (E_RNA) where: Base-Base interactions energy: -198.158 where: short stacking energy: -77.612 Base-Backbone interact. energy: -0.335 local terms energy: -84.375481 where: bonds (distance) C4'-P energy: -12.021 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -12.839 tors. eta vs tors. theta energy: -21.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -287.882301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.882301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.882301 (E_RNA) where: Base-Base interactions energy: -199.419 where: short stacking energy: -79.087 Base-Backbone interact. energy: -0.330 local terms energy: -88.132922 where: bonds (distance) C4'-P energy: -15.977 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -20.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -288.677685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.677685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.677685 (E_RNA) where: Base-Base interactions energy: -204.733 where: short stacking energy: -75.580 Base-Backbone interact. energy: -1.027 local terms energy: -82.917589 where: bonds (distance) C4'-P energy: -12.249 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -21.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -101.670644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.670644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.670644 (E_RNA) where: Base-Base interactions energy: -50.161 where: short stacking energy: -32.869 Base-Backbone interact. energy: -0.184 local terms energy: -51.325368 where: bonds (distance) C4'-P energy: -13.247 bonds (distance) P-C4' energy: -6.638 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -4.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -332.623243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.623243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.623243 (E_RNA) where: Base-Base interactions energy: -230.271 where: short stacking energy: -91.158 Base-Backbone interact. energy: -0.001 local terms energy: -102.351276 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -27.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -319.072708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.072708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.072708 (E_RNA) where: Base-Base interactions energy: -227.718 where: short stacking energy: -90.484 Base-Backbone interact. energy: -0.020 local terms energy: -91.334484 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -23.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -320.845047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.845047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.845047 (E_RNA) where: Base-Base interactions energy: -229.167 where: short stacking energy: -92.044 Base-Backbone interact. energy: -0.004 local terms energy: -91.673705 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -12.715 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -26.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -308.204266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.204266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.204266 (E_RNA) where: Base-Base interactions energy: -212.546 where: short stacking energy: -81.125 Base-Backbone interact. energy: -0.260 local terms energy: -95.397642 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -20.333 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: 5, replica: 9 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -299.958578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.958578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.958578 (E_RNA) where: Base-Base interactions energy: -214.912 where: short stacking energy: -92.156 Base-Backbone interact. energy: -0.196 local terms energy: -84.850126 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -9.342 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -25.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -280.410244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.410244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.410244 (E_RNA) where: Base-Base interactions energy: -193.037 where: short stacking energy: -79.096 Base-Backbone interact. energy: -0.180 local terms energy: -87.193375 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -14.959 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -23.716 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: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -292.492276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.492276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.492276 (E_RNA) where: Base-Base interactions energy: -211.761 where: short stacking energy: -85.647 Base-Backbone interact. energy: -0.071 local terms energy: -80.659793 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -13.836 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -23.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -289.744098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.744098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.744098 (E_RNA) where: Base-Base interactions energy: -199.582 where: short stacking energy: -85.828 Base-Backbone interact. energy: -0.057 local terms energy: -90.105287 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -25.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -256.027384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.027384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.027384 (E_RNA) where: Base-Base interactions energy: -173.825 where: short stacking energy: -64.045 Base-Backbone interact. energy: -0.333 local terms energy: -81.869127 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -18.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -102.539499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.539499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.539499 (E_RNA) where: Base-Base interactions energy: -27.612 where: short stacking energy: -26.010 Base-Backbone interact. energy: -1.131 local terms energy: -73.796374 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -6.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -327.602966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.602966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.602966 (E_RNA) where: Base-Base interactions energy: -229.826 where: short stacking energy: -93.293 Base-Backbone interact. energy: -0.095 local terms energy: -97.682420 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -23.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -332.745699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.745699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.745699 (E_RNA) where: Base-Base interactions energy: -225.663 where: short stacking energy: -91.857 Base-Backbone interact. energy: -0.537 local terms energy: -106.545293 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -21.254 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -24.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -321.546299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.546299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.546299 (E_RNA) where: Base-Base interactions energy: -233.585 where: short stacking energy: -90.999 Base-Backbone interact. energy: -0.097 local terms energy: -87.863947 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -26.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -305.644437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.644437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.644437 (E_RNA) where: Base-Base interactions energy: -215.244 where: short stacking energy: -83.329 Base-Backbone interact. energy: -0.053 local terms energy: -90.347297 where: bonds (distance) C4'-P energy: -13.292 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -22.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -303.215734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.215734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.215734 (E_RNA) where: Base-Base interactions energy: -208.735 where: short stacking energy: -86.449 Base-Backbone interact. energy: -0.106 local terms energy: -94.374718 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -14.283 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -27.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -310.970364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.970364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.970364 (E_RNA) where: Base-Base interactions energy: -219.552 where: short stacking energy: -89.957 Base-Backbone interact. energy: -0.121 local terms energy: -91.296947 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: -24.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -285.903477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.903477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.903477 (E_RNA) where: Base-Base interactions energy: -197.606 where: short stacking energy: -80.961 Base-Backbone interact. energy: -0.019 local terms energy: -88.279258 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -24.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -271.319390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.319390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.319390 (E_RNA) where: Base-Base interactions energy: -186.521 where: short stacking energy: -80.779 Base-Backbone interact. energy: -0.107 local terms energy: -84.690868 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -14.141 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -21.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -266.417679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.417679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.417679 (E_RNA) where: Base-Base interactions energy: -185.349 where: short stacking energy: -79.306 Base-Backbone interact. energy: -0.337 local terms energy: -80.731581 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -12.612 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -19.273 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: 10, replica: 6 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -105.742561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.742561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.742561 (E_RNA) where: Base-Base interactions energy: -46.689 where: short stacking energy: -42.372 Base-Backbone interact. energy: -0.149 local terms energy: -58.905279 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -12.155 flat angles C4'-P-C4' energy: -14.286 flat angles P-C4'-P energy: -10.574 tors. eta vs tors. theta energy: -6.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -330.170946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.170946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.170946 (E_RNA) where: Base-Base interactions energy: -232.517 where: short stacking energy: -99.505 Base-Backbone interact. energy: -0.795 local terms energy: -96.858428 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -30.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -327.015345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.015345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.015345 (E_RNA) where: Base-Base interactions energy: -225.661 where: short stacking energy: -97.614 Base-Backbone interact. energy: -0.164 local terms energy: -101.190555 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -26.799 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: 314 Temperature: 1.000000 Total energy: -318.138484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.138484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.138484 (E_RNA) where: Base-Base interactions energy: -221.581 where: short stacking energy: -86.333 Base-Backbone interact. energy: -0.449 local terms energy: -96.109000 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -24.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -305.820183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.820183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.820183 (E_RNA) where: Base-Base interactions energy: -215.853 where: short stacking energy: -89.193 Base-Backbone interact. energy: 0.697 local terms energy: -90.664559 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -15.443 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -26.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -308.279933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.279933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.279933 (E_RNA) where: Base-Base interactions energy: -216.882 where: short stacking energy: -87.038 Base-Backbone interact. energy: -0.173 local terms energy: -91.224425 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -13.982 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -25.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -298.730263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.730263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.730263 (E_RNA) where: Base-Base interactions energy: -205.803 where: short stacking energy: -82.707 Base-Backbone interact. energy: -1.268 local terms energy: -91.659442 where: bonds (distance) C4'-P energy: -17.977 bonds (distance) P-C4' energy: -14.453 flat angles C4'-P-C4' energy: -19.766 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -23.617 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: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -283.735232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.735232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.735232 (E_RNA) where: Base-Base interactions energy: -195.112 where: short stacking energy: -90.978 Base-Backbone interact. energy: -0.021 local terms energy: -88.602350 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -9.881 tors. eta vs tors. theta energy: -25.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -267.464169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.464169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.464169 (E_RNA) where: Base-Base interactions energy: -192.212 where: short stacking energy: -82.200 Base-Backbone interact. energy: 0.565 local terms energy: -75.816917 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -8.320 tors. eta vs tors. theta energy: -15.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -276.754326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.754326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.754326 (E_RNA) where: Base-Base interactions energy: -194.294 where: short stacking energy: -76.634 Base-Backbone interact. energy: -0.009 local terms energy: -82.451575 where: bonds (distance) C4'-P energy: -12.145 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -7.304 tors. eta vs tors. theta energy: -28.609 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: 6 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -88.931614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.931614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.931614 (E_RNA) where: Base-Base interactions energy: -28.289 where: short stacking energy: -25.152 Base-Backbone interact. energy: -0.524 local terms energy: -60.118011 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: 1.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -333.725534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.725534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.725534 (E_RNA) where: Base-Base interactions energy: -225.548 where: short stacking energy: -100.626 Base-Backbone interact. energy: -1.470 local terms energy: -106.707885 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -30.489 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: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -328.125972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.125972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.125972 (E_RNA) where: Base-Base interactions energy: -236.347 where: short stacking energy: -95.233 Base-Backbone interact. energy: 0.600 local terms energy: -92.379453 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -23.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -323.371869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.371869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.371869 (E_RNA) where: Base-Base interactions energy: -221.322 where: short stacking energy: -95.144 Base-Backbone interact. energy: -0.486 local terms energy: -101.563433 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -28.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -305.679229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.679229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.679229 (E_RNA) where: Base-Base interactions energy: -213.617 where: short stacking energy: -84.709 Base-Backbone interact. energy: -0.007 local terms energy: -92.055612 where: bonds (distance) C4'-P energy: -14.903 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -23.602 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: 1 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -303.875883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.875883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.875883 (E_RNA) where: Base-Base interactions energy: -205.605 where: short stacking energy: -84.802 Base-Backbone interact. energy: 0.110 local terms energy: -98.381061 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -19.412 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -25.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -303.651379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.651379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.651379 (E_RNA) where: Base-Base interactions energy: -208.199 where: short stacking energy: -90.336 Base-Backbone interact. energy: -0.360 local terms energy: -95.092310 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -26.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -293.189737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.189737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.189737 (E_RNA) where: Base-Base interactions energy: -203.269 where: short stacking energy: -81.293 Base-Backbone interact. energy: -0.548 local terms energy: -89.372767 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -21.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -278.089318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.089318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.089318 (E_RNA) where: Base-Base interactions energy: -194.122 where: short stacking energy: -73.051 Base-Backbone interact. energy: -0.030 local terms energy: -83.936746 where: bonds (distance) C4'-P energy: -12.261 bonds (distance) P-C4' energy: -19.094 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -22.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -274.617474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.617474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.617474 (E_RNA) where: Base-Base interactions energy: -194.726 where: short stacking energy: -81.943 Base-Backbone interact. energy: 0.640 local terms energy: -80.531184 where: bonds (distance) C4'-P energy: -8.924 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -19.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -88.954774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.954774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.954774 (E_RNA) where: Base-Base interactions energy: -33.622 where: short stacking energy: -28.981 Base-Backbone interact. energy: -0.624 local terms energy: -54.708840 where: bonds (distance) C4'-P energy: -9.731 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -10.027 tors. eta vs tors. theta energy: 0.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -332.579807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.579807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.579807 (E_RNA) where: Base-Base interactions energy: -235.379 where: short stacking energy: -96.121 Base-Backbone interact. energy: -0.048 local terms energy: -97.152132 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -27.945 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: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -328.359939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.359939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.359939 (E_RNA) where: Base-Base interactions energy: -223.066 where: short stacking energy: -86.998 Base-Backbone interact. energy: -0.102 local terms energy: -105.191540 where: bonds (distance) C4'-P energy: -17.674 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -24.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -324.429071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.429071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.429071 (E_RNA) where: Base-Base interactions energy: -221.840 where: short stacking energy: -95.026 Base-Backbone interact. energy: -0.443 local terms energy: -102.146104 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -19.253 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -25.556 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: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -303.840084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.840084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.840084 (E_RNA) where: Base-Base interactions energy: -214.925 where: short stacking energy: -96.487 Base-Backbone interact. energy: -0.605 local terms energy: -88.309525 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -13.843 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -25.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -310.658796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.658796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.658796 (E_RNA) where: Base-Base interactions energy: -221.208 where: short stacking energy: -92.267 Base-Backbone interact. energy: -0.002 local terms energy: -89.449085 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -11.683 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -17.087 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: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -298.641654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.641654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.641654 (E_RNA) where: Base-Base interactions energy: -216.363 where: short stacking energy: -81.865 Base-Backbone interact. energy: 0.051 local terms energy: -82.329542 where: bonds (distance) C4'-P energy: -16.917 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -20.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -282.975590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.975590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.975590 (E_RNA) where: Base-Base interactions energy: -196.580 where: short stacking energy: -86.146 Base-Backbone interact. energy: -0.048 local terms energy: -86.347232 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -18.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -286.717834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.717834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.717834 (E_RNA) where: Base-Base interactions energy: -209.405 where: short stacking energy: -84.904 Base-Backbone interact. energy: 0.237 local terms energy: -77.549779 where: bonds (distance) C4'-P energy: -11.505 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -14.376 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -22.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -268.960137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.960137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.960137 (E_RNA) where: Base-Base interactions energy: -196.228 where: short stacking energy: -77.918 Base-Backbone interact. energy: -0.248 local terms energy: -72.483433 where: bonds (distance) C4'-P energy: -6.406 bonds (distance) P-C4' energy: -12.070 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -23.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -100.618244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.618244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.618244 (E_RNA) where: Base-Base interactions energy: -33.891 where: short stacking energy: -25.011 Base-Backbone interact. energy: -0.288 local terms energy: -66.438417 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -0.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -331.345873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.345873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.345873 (E_RNA) where: Base-Base interactions energy: -231.829 where: short stacking energy: -91.782 Base-Backbone interact. energy: -0.003 local terms energy: -99.514124 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -14.330 tors. eta vs tors. theta energy: -27.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -329.874909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.874909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.874909 (E_RNA) where: Base-Base interactions energy: -232.023 where: short stacking energy: -100.352 Base-Backbone interact. energy: -0.221 local terms energy: -97.631346 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -29.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -319.724013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.724013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.724013 (E_RNA) where: Base-Base interactions energy: -224.226 where: short stacking energy: -94.597 Base-Backbone interact. energy: -0.201 local terms energy: -95.297474 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -24.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -312.318063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.318063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.318063 (E_RNA) where: Base-Base interactions energy: -217.736 where: short stacking energy: -85.846 Base-Backbone interact. energy: -0.440 local terms energy: -94.141703 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -23.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -314.680979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.680979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.680979 (E_RNA) where: Base-Base interactions energy: -224.772 where: short stacking energy: -90.036 Base-Backbone interact. energy: -0.174 local terms energy: -89.734704 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -21.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -289.287453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.287453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.287453 (E_RNA) where: Base-Base interactions energy: -207.373 where: short stacking energy: -83.999 Base-Backbone interact. energy: -0.261 local terms energy: -81.654030 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -15.911 flat angles C4'-P-C4' energy: -14.301 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -22.480 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: 2 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -285.790509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.790509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.790509 (E_RNA) where: Base-Base interactions energy: -201.831 where: short stacking energy: -79.755 Base-Backbone interact. energy: -1.085 local terms energy: -82.875107 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -15.869 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -23.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -290.266942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.266942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.266942 (E_RNA) where: Base-Base interactions energy: -209.996 where: short stacking energy: -89.120 Base-Backbone interact. energy: -0.292 local terms energy: -79.979266 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -15.138 flat angles P-C4'-P energy: -8.921 tors. eta vs tors. theta energy: -25.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -284.780727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.780727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.780727 (E_RNA) where: Base-Base interactions energy: -194.761 where: short stacking energy: -80.866 Base-Backbone interact. energy: -0.137 local terms energy: -89.882079 where: bonds (distance) C4'-P energy: -15.887 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -23.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -94.253997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.253997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.253997 (E_RNA) where: Base-Base interactions energy: -32.311 where: short stacking energy: -24.293 Base-Backbone interact. energy: -0.298 local terms energy: -61.644786 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: 4.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -329.790215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.790215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.790215 (E_RNA) where: Base-Base interactions energy: -224.128 where: short stacking energy: -97.696 Base-Backbone interact. energy: -0.151 local terms energy: -105.510869 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -29.669 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: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -321.572046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.572046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.572046 (E_RNA) where: Base-Base interactions energy: -217.424 where: short stacking energy: -90.276 Base-Backbone interact. energy: -0.006 local terms energy: -104.142459 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -26.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -311.770328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.770328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.770328 (E_RNA) where: Base-Base interactions energy: -215.670 where: short stacking energy: -84.601 Base-Backbone interact. energy: -1.060 local terms energy: -95.039770 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -22.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -313.226021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.226021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.226021 (E_RNA) where: Base-Base interactions energy: -222.570 where: short stacking energy: -89.394 Base-Backbone interact. energy: -0.009 local terms energy: -90.646700 where: bonds (distance) C4'-P energy: -11.069 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -25.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -296.219035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.219035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.219035 (E_RNA) where: Base-Base interactions energy: -208.455 where: short stacking energy: -82.693 Base-Backbone interact. energy: -0.408 local terms energy: -87.355682 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -23.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -306.806389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.806389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.806389 (E_RNA) where: Base-Base interactions energy: -209.306 where: short stacking energy: -87.006 Base-Backbone interact. energy: -0.021 local terms energy: -97.479760 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -24.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -287.663806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.663806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.663806 (E_RNA) where: Base-Base interactions energy: -191.635 where: short stacking energy: -80.317 Base-Backbone interact. energy: -0.386 local terms energy: -95.642836 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -23.802 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -22.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -277.631624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.631624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.631624 (E_RNA) where: Base-Base interactions energy: -198.959 where: short stacking energy: -77.943 Base-Backbone interact. energy: -0.072 local terms energy: -78.600535 where: bonds (distance) C4'-P energy: -11.022 bonds (distance) P-C4' energy: -16.938 flat angles C4'-P-C4' energy: -16.768 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -23.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -282.947253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.947253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.947253 (E_RNA) where: Base-Base interactions energy: -201.718 where: short stacking energy: -88.088 Base-Backbone interact. energy: -0.017 local terms energy: -81.212304 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -11.366 flat angles C4'-P-C4' energy: -18.641 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -21.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -103.107616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.107616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.107616 (E_RNA) where: Base-Base interactions energy: -37.145 where: short stacking energy: -27.385 Base-Backbone interact. energy: -0.140 local terms energy: -65.822379 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -3.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -329.281564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.281564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.281564 (E_RNA) where: Base-Base interactions energy: -227.673 where: short stacking energy: -101.639 Base-Backbone interact. energy: -0.059 local terms energy: -101.549201 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -26.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -325.157490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.157490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.157490 (E_RNA) where: Base-Base interactions energy: -229.773 where: short stacking energy: -87.994 Base-Backbone interact. energy: -0.449 local terms energy: -94.935392 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -14.164 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: 3, replica: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -319.001268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.001268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.001268 (E_RNA) where: Base-Base interactions energy: -228.072 where: short stacking energy: -90.352 Base-Backbone interact. energy: -0.029 local terms energy: -90.899847 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -22.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -296.860047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.860047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.860047 (E_RNA) where: Base-Base interactions energy: -207.734 where: short stacking energy: -81.985 Base-Backbone interact. energy: 0.628 local terms energy: -89.754142 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -19.661 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -22.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -257.359555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.359555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.359555 (E_RNA) where: Base-Base interactions energy: -173.071 where: short stacking energy: -79.091 Base-Backbone interact. energy: 1.307 local terms energy: -85.595898 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -18.588 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: 319 Temperature: 1.150000 Total energy: -301.654624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.654624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.654624 (E_RNA) where: Base-Base interactions energy: -204.499 where: short stacking energy: -82.543 Base-Backbone interact. energy: -0.774 local terms energy: -96.380729 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -27.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -291.262183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.262183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.262183 (E_RNA) where: Base-Base interactions energy: -197.410 where: short stacking energy: -79.378 Base-Backbone interact. energy: -0.114 local terms energy: -93.737720 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -22.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -272.211576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.211576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.211576 (E_RNA) where: Base-Base interactions energy: -184.430 where: short stacking energy: -78.650 Base-Backbone interact. energy: -0.084 local terms energy: -87.696951 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -20.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -293.187178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.187178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.187178 (E_RNA) where: Base-Base interactions energy: -200.725 where: short stacking energy: -87.701 Base-Backbone interact. energy: -0.011 local terms energy: -92.451142 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -29.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -93.432321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.432321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.432321 (E_RNA) where: Base-Base interactions energy: -32.989 where: short stacking energy: -30.728 Base-Backbone interact. energy: 0.457 local terms energy: -60.899975 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -10.140 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -7.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -337.092621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.092621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.092621 (E_RNA) where: Base-Base interactions energy: -231.769 where: short stacking energy: -105.235 Base-Backbone interact. energy: -0.486 local terms energy: -104.837318 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -15.386 tors. eta vs tors. theta energy: -29.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -321.593731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.593731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.593731 (E_RNA) where: Base-Base interactions energy: -223.666 where: short stacking energy: -92.654 Base-Backbone interact. energy: -0.023 local terms energy: -97.904746 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -17.017 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -27.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -317.054286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.054286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.054286 (E_RNA) where: Base-Base interactions energy: -221.449 where: short stacking energy: -98.757 Base-Backbone interact. energy: -0.610 local terms energy: -94.995390 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -27.282 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: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -314.381376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.381376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.381376 (E_RNA) where: Base-Base interactions energy: -228.057 where: short stacking energy: -93.847 Base-Backbone interact. energy: -0.104 local terms energy: -86.220262 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -15.551 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: -23.176 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: 5 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -291.187076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.187076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.187076 (E_RNA) where: Base-Base interactions energy: -199.510 where: short stacking energy: -81.704 Base-Backbone interact. energy: -0.644 local terms energy: -91.033707 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -20.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -265.559343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.559343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.559343 (E_RNA) where: Base-Base interactions energy: -181.444 where: short stacking energy: -75.341 Base-Backbone interact. energy: -0.066 local terms energy: -84.049147 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -23.062 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: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -296.519011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.519011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.519011 (E_RNA) where: Base-Base interactions energy: -199.611 where: short stacking energy: -80.222 Base-Backbone interact. energy: -0.708 local terms energy: -96.199983 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -28.765 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: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -293.045176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.045176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.045176 (E_RNA) where: Base-Base interactions energy: -203.713 where: short stacking energy: -91.047 Base-Backbone interact. energy: -0.005 local terms energy: -89.327081 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -24.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -259.607101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.607101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.607101 (E_RNA) where: Base-Base interactions energy: -173.882 where: short stacking energy: -79.011 Base-Backbone interact. energy: -0.038 local terms energy: -85.687052 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -7.412 tors. eta vs tors. theta energy: -21.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -109.352391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.352391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.352391 (E_RNA) where: Base-Base interactions energy: -49.753 where: short stacking energy: -23.936 Base-Backbone interact. energy: 0.530 local terms energy: -60.129025 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -14.477 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -0.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -331.134386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.134386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.134386 (E_RNA) where: Base-Base interactions energy: -229.075 where: short stacking energy: -95.676 Base-Backbone interact. energy: 1.693 local terms energy: -103.752187 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -28.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -317.516949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.516949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.516949 (E_RNA) where: Base-Base interactions energy: -228.477 where: short stacking energy: -81.758 Base-Backbone interact. energy: -0.418 local terms energy: -88.622392 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -17.606 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -20.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -320.934139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.934139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.934139 (E_RNA) where: Base-Base interactions energy: -218.237 where: short stacking energy: -91.932 Base-Backbone interact. energy: -0.026 local terms energy: -102.671662 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -24.894 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: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -299.179443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.179443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.179443 (E_RNA) where: Base-Base interactions energy: -210.843 where: short stacking energy: -81.987 Base-Backbone interact. energy: -1.038 local terms energy: -87.298569 where: bonds (distance) C4'-P energy: -14.046 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -21.491 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: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -306.448333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.448333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.448333 (E_RNA) where: Base-Base interactions energy: -215.680 where: short stacking energy: -85.244 Base-Backbone interact. energy: -0.027 local terms energy: -90.741699 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -7.163 tors. eta vs tors. theta energy: -28.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -306.965617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.965617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.965617 (E_RNA) where: Base-Base interactions energy: -214.001 where: short stacking energy: -99.396 Base-Backbone interact. energy: -0.018 local terms energy: -92.946340 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -6.887 tors. eta vs tors. theta energy: -28.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -274.311110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.311110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.311110 (E_RNA) where: Base-Base interactions energy: -181.024 where: short stacking energy: -76.177 Base-Backbone interact. energy: -0.048 local terms energy: -93.238856 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -23.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -290.844209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.844209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.844209 (E_RNA) where: Base-Base interactions energy: -217.454 where: short stacking energy: -85.733 Base-Backbone interact. energy: -1.037 local terms energy: -72.352841 where: bonds (distance) C4'-P energy: -8.713 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -5.574 tors. eta vs tors. theta energy: -22.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -279.685924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.685924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.685924 (E_RNA) where: Base-Base interactions energy: -195.576 where: short stacking energy: -80.347 Base-Backbone interact. energy: -1.240 local terms energy: -82.870039 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -20.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -91.918598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.918598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.918598 (E_RNA) where: Base-Base interactions energy: -33.371 where: short stacking energy: -30.048 Base-Backbone interact. energy: -0.159 local terms energy: -58.388212 where: bonds (distance) C4'-P energy: -11.829 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: 3.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -318.018727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.018727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.018727 (E_RNA) where: Base-Base interactions energy: -224.889 where: short stacking energy: -93.088 Base-Backbone interact. energy: -0.026 local terms energy: -93.103679 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -14.527 flat angles C4'-P-C4' energy: -20.176 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -24.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -320.747895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.747895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.747895 (E_RNA) where: Base-Base interactions energy: -222.792 where: short stacking energy: -99.166 Base-Backbone interact. energy: -0.043 local terms energy: -97.913307 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -21.520 flat angles P-C4'-P energy: -15.106 tors. eta vs tors. theta energy: -28.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -316.832578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.832578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.832578 (E_RNA) where: Base-Base interactions energy: -215.905 where: short stacking energy: -89.812 Base-Backbone interact. energy: -0.020 local terms energy: -100.907152 where: bonds (distance) C4'-P energy: -16.258 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -27.570 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: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -311.809328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.809328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.809328 (E_RNA) where: Base-Base interactions energy: -214.715 where: short stacking energy: -89.926 Base-Backbone interact. energy: -0.040 local terms energy: -97.053701 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -18.344 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: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -293.404656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.404656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.404656 (E_RNA) where: Base-Base interactions energy: -202.589 where: short stacking energy: -80.839 Base-Backbone interact. energy: -0.148 local terms energy: -90.666972 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -26.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -303.739476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.739476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.739476 (E_RNA) where: Base-Base interactions energy: -218.153 where: short stacking energy: -90.180 Base-Backbone interact. energy: -0.072 local terms energy: -85.515286 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -11.297 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -12.990 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: 7, replica: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -305.242916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.242916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.242916 (E_RNA) where: Base-Base interactions energy: -209.350 where: short stacking energy: -87.414 Base-Backbone interact. energy: -0.158 local terms energy: -95.734562 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -26.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -274.433187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.433187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.433187 (E_RNA) where: Base-Base interactions energy: -189.912 where: short stacking energy: -83.508 Base-Backbone interact. energy: -0.075 local terms energy: -84.446667 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -18.105 flat angles P-C4'-P energy: -9.902 tors. eta vs tors. theta energy: -20.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -270.089300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.089300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.089300 (E_RNA) where: Base-Base interactions energy: -183.657 where: short stacking energy: -79.183 Base-Backbone interact. energy: -0.388 local terms energy: -86.044649 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -19.259 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: 6 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -87.281350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.281350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.281350 (E_RNA) where: Base-Base interactions energy: -29.893 where: short stacking energy: -20.036 Base-Backbone interact. energy: -0.625 local terms energy: -56.763663 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -11.892 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: 1.185 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: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -327.263881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.263881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.263881 (E_RNA) where: Base-Base interactions energy: -233.010 where: short stacking energy: -94.334 Base-Backbone interact. energy: -0.014 local terms energy: -94.240024 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -25.383 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: 4 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -327.089545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.089545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.089545 (E_RNA) where: Base-Base interactions energy: -222.737 where: short stacking energy: -92.015 Base-Backbone interact. energy: -0.071 local terms energy: -104.281688 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -20.038 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -27.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -319.699591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.699591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.699591 (E_RNA) where: Base-Base interactions energy: -222.688 where: short stacking energy: -84.710 Base-Backbone interact. energy: -0.055 local terms energy: -96.957498 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -25.949 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: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -316.129118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.129118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.129118 (E_RNA) where: Base-Base interactions energy: -225.450 where: short stacking energy: -89.341 Base-Backbone interact. energy: -0.722 local terms energy: -89.956987 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -15.525 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -21.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -318.442367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.442367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.442367 (E_RNA) where: Base-Base interactions energy: -233.593 where: short stacking energy: -84.594 Base-Backbone interact. energy: -1.036 local terms energy: -83.813283 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -20.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -309.504367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.504367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.504367 (E_RNA) where: Base-Base interactions energy: -223.592 where: short stacking energy: -82.795 Base-Backbone interact. energy: -0.184 local terms energy: -85.728588 where: bonds (distance) C4'-P energy: -12.146 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -21.715 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: 7, replica: 10 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -297.288298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.288298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.288298 (E_RNA) where: Base-Base interactions energy: -206.590 where: short stacking energy: -89.283 Base-Backbone interact. energy: -0.067 local terms energy: -90.631198 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -26.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -276.413343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.413343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.413343 (E_RNA) where: Base-Base interactions energy: -200.867 where: short stacking energy: -84.181 Base-Backbone interact. energy: -0.118 local terms energy: -75.428076 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -11.904 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -9.411 tors. eta vs tors. theta energy: -19.438 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: 8 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -271.144512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.144512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.144512 (E_RNA) where: Base-Base interactions energy: -196.132 where: short stacking energy: -75.703 Base-Backbone interact. energy: -0.035 local terms energy: -74.977716 where: bonds (distance) C4'-P energy: -9.793 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -7.993 tors. eta vs tors. theta energy: -23.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -93.150373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.150373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.150373 (E_RNA) where: Base-Base interactions energy: -36.880 where: short stacking energy: -35.065 Base-Backbone interact. energy: 0.804 local terms energy: -57.074447 where: bonds (distance) C4'-P energy: -10.898 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -4.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -326.782913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.782913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.782913 (E_RNA) where: Base-Base interactions energy: -228.487 where: short stacking energy: -94.908 Base-Backbone interact. energy: 0.023 local terms energy: -98.319257 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -26.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -324.330852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.330852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.330852 (E_RNA) where: Base-Base interactions energy: -225.918 where: short stacking energy: -94.408 Base-Backbone interact. energy: -0.060 local terms energy: -98.352435 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -25.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -319.483630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.483630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.483630 (E_RNA) where: Base-Base interactions energy: -218.672 where: short stacking energy: -89.651 Base-Backbone interact. energy: -0.265 local terms energy: -100.546175 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -12.953 tors. eta vs tors. theta energy: -28.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -311.581182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.581182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.581182 (E_RNA) where: Base-Base interactions energy: -200.970 where: short stacking energy: -89.406 Base-Backbone interact. energy: -0.038 local terms energy: -110.572802 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -30.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -304.505173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.505173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.505173 (E_RNA) where: Base-Base interactions energy: -214.425 where: short stacking energy: -90.577 Base-Backbone interact. energy: -0.012 local terms energy: -90.067914 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -27.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -304.197062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.197062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.197062 (E_RNA) where: Base-Base interactions energy: -205.860 where: short stacking energy: -82.903 Base-Backbone interact. energy: -0.678 local terms energy: -97.658862 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -24.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -290.826673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.826673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.826673 (E_RNA) where: Base-Base interactions energy: -202.081 where: short stacking energy: -81.885 Base-Backbone interact. energy: -0.290 local terms energy: -88.456086 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -19.575 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -8.560 tors. eta vs tors. theta energy: -25.555 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: 324 Temperature: 1.250000 Total energy: -273.944691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.944691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.944691 (E_RNA) where: Base-Base interactions energy: -195.735 where: short stacking energy: -82.349 Base-Backbone interact. energy: -0.041 local terms energy: -78.168012 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -11.875 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: -24.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -236.436137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.436137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.436137 (E_RNA) where: Base-Base interactions energy: -154.387 where: short stacking energy: -64.419 Base-Backbone interact. energy: -0.146 local terms energy: -81.903951 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -13.604 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -15.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -92.822191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.822191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.822191 (E_RNA) where: Base-Base interactions energy: -40.651 where: short stacking energy: -33.111 Base-Backbone interact. energy: -0.831 local terms energy: -51.339988 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -9.518 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: 1.812 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: 1, replica: 4 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -332.677255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.677255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.677255 (E_RNA) where: Base-Base interactions energy: -236.444 where: short stacking energy: -99.927 Base-Backbone interact. energy: -0.587 local terms energy: -95.646071 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -26.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -320.213631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.213631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.213631 (E_RNA) where: Base-Base interactions energy: -222.122 where: short stacking energy: -87.516 Base-Backbone interact. energy: 0.673 local terms energy: -98.764136 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -28.097 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: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -318.509791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.509791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.509791 (E_RNA) where: Base-Base interactions energy: -222.309 where: short stacking energy: -88.187 Base-Backbone interact. energy: -0.334 local terms energy: -95.866372 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -26.872 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: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -317.202728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.202728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.202728 (E_RNA) where: Base-Base interactions energy: -217.519 where: short stacking energy: -94.838 Base-Backbone interact. energy: -0.120 local terms energy: -99.563645 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -30.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -305.038636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.038636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.038636 (E_RNA) where: Base-Base interactions energy: -216.686 where: short stacking energy: -89.471 Base-Backbone interact. energy: -0.122 local terms energy: -88.231037 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -23.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -302.203151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.203151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.203151 (E_RNA) where: Base-Base interactions energy: -205.838 where: short stacking energy: -86.689 Base-Backbone interact. energy: -0.022 local terms energy: -96.342938 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -26.271 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: 2 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -307.381873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.381873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.381873 (E_RNA) where: Base-Base interactions energy: -212.689 where: short stacking energy: -92.130 Base-Backbone interact. energy: -0.477 local terms energy: -94.216137 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -27.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -283.609636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.609636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.609636 (E_RNA) where: Base-Base interactions energy: -197.114 where: short stacking energy: -81.255 Base-Backbone interact. energy: -0.213 local terms energy: -86.283030 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -13.907 tors. eta vs tors. theta energy: -24.025 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: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -225.865221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.865221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.865221 (E_RNA) where: Base-Base interactions energy: -149.561 where: short stacking energy: -60.010 Base-Backbone interact. energy: -0.006 local terms energy: -76.298000 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -12.155 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: 10, replica: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -87.372971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.372971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.372971 (E_RNA) where: Base-Base interactions energy: -44.165 where: short stacking energy: -36.731 Base-Backbone interact. energy: -0.150 local terms energy: -43.057988 where: bonds (distance) C4'-P energy: -6.038 bonds (distance) P-C4' energy: -12.016 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: 1.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -333.821372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.821372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.821372 (E_RNA) where: Base-Base interactions energy: -228.720 where: short stacking energy: -102.906 Base-Backbone interact. energy: -0.001 local terms energy: -105.100155 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -27.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -321.677235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.677235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.677235 (E_RNA) where: Base-Base interactions energy: -215.912 where: short stacking energy: -93.882 Base-Backbone interact. energy: -0.085 local terms energy: -105.680640 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -13.199 tors. eta vs tors. theta energy: -29.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -315.201173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.201173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.201173 (E_RNA) where: Base-Base interactions energy: -219.171 where: short stacking energy: -92.558 Base-Backbone interact. energy: -1.131 local terms energy: -94.898926 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -28.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -316.203418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.203418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.203418 (E_RNA) where: Base-Base interactions energy: -231.568 where: short stacking energy: -102.065 Base-Backbone interact. energy: -0.074 local terms energy: -84.561549 where: bonds (distance) C4'-P energy: -11.867 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -26.061 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: 5 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -305.783836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.783836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.783836 (E_RNA) where: Base-Base interactions energy: -214.026 where: short stacking energy: -91.340 Base-Backbone interact. energy: -0.327 local terms energy: -91.430755 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -20.294 flat angles P-C4'-P energy: -11.627 tors. eta vs tors. theta energy: -23.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -300.553792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.553792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.553792 (E_RNA) where: Base-Base interactions energy: -213.393 where: short stacking energy: -92.870 Base-Backbone interact. energy: -0.133 local terms energy: -87.028147 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -14.237 flat angles P-C4'-P energy: -7.341 tors. eta vs tors. theta energy: -26.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -248.243876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.243876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.243876 (E_RNA) where: Base-Base interactions energy: -160.807 where: short stacking energy: -72.418 Base-Backbone interact. energy: -0.420 local terms energy: -87.016769 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -16.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -283.264339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.264339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.264339 (E_RNA) where: Base-Base interactions energy: -195.850 where: short stacking energy: -78.131 Base-Backbone interact. energy: -0.101 local terms energy: -87.312724 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -21.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -226.372857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.372857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.372857 (E_RNA) where: Base-Base interactions energy: -152.082 where: short stacking energy: -72.783 Base-Backbone interact. energy: -0.003 local terms energy: -74.288162 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -4.840 tors. eta vs tors. theta energy: -17.817 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: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -91.516925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.516925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.516925 (E_RNA) where: Base-Base interactions energy: -41.648 where: short stacking energy: -23.804 Base-Backbone interact. energy: -0.109 local terms energy: -49.759497 where: bonds (distance) C4'-P energy: -9.937 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: 2.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -328.342051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.342051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.342051 (E_RNA) where: Base-Base interactions energy: -226.109 where: short stacking energy: -104.406 Base-Backbone interact. energy: -0.012 local terms energy: -102.220581 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -30.672 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: 2, replica: 9 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -327.811370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.811370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.811370 (E_RNA) where: Base-Base interactions energy: -223.239 where: short stacking energy: -100.752 Base-Backbone interact. energy: -0.001 local terms energy: -104.571801 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -13.411 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: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -316.403061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.403061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.403061 (E_RNA) where: Base-Base interactions energy: -217.754 where: short stacking energy: -95.595 Base-Backbone interact. energy: -0.064 local terms energy: -98.585727 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -26.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -321.951760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.951760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.951760 (E_RNA) where: Base-Base interactions energy: -223.863 where: short stacking energy: -99.242 Base-Backbone interact. energy: -0.005 local terms energy: -98.083240 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -26.540 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: 5 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -304.229642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.229642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.229642 (E_RNA) where: Base-Base interactions energy: -213.525 where: short stacking energy: -95.003 Base-Backbone interact. energy: -0.226 local terms energy: -90.478099 where: bonds (distance) C4'-P energy: -11.482 bonds (distance) P-C4' energy: -13.893 flat angles C4'-P-C4' energy: -20.048 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -27.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -298.488321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.488321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.488321 (E_RNA) where: Base-Base interactions energy: -205.653 where: short stacking energy: -80.804 Base-Backbone interact. energy: -0.010 local terms energy: -92.825882 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -17.791 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -25.838 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: 10 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -249.925522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.925522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.925522 (E_RNA) where: Base-Base interactions energy: -169.436 where: short stacking energy: -74.001 Base-Backbone interact. energy: -0.121 local terms energy: -80.367579 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -18.104 flat angles P-C4'-P energy: -8.837 tors. eta vs tors. theta energy: -21.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -282.400553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.400553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.400553 (E_RNA) where: Base-Base interactions energy: -193.743 where: short stacking energy: -68.478 Base-Backbone interact. energy: 0.204 local terms energy: -88.861770 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -20.479 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: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -214.063238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.063238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.063238 (E_RNA) where: Base-Base interactions energy: -152.428 where: short stacking energy: -66.669 Base-Backbone interact. energy: -0.055 local terms energy: -61.579944 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -13.047 flat angles P-C4'-P energy: -2.982 tors. eta vs tors. theta energy: -14.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -88.755520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.755520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.755520 (E_RNA) where: Base-Base interactions energy: -24.025 where: short stacking energy: -11.613 Base-Backbone interact. energy: 0.025 local terms energy: -64.756259 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -17.359 flat angles C4'-P-C4' energy: -15.392 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: 2.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -332.935979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.935979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.935979 (E_RNA) where: Base-Base interactions energy: -230.615 where: short stacking energy: -88.695 Base-Backbone interact. energy: -0.206 local terms energy: -102.114765 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -25.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -316.979124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.979124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.979124 (E_RNA) where: Base-Base interactions energy: -223.617 where: short stacking energy: -87.712 Base-Backbone interact. energy: -0.029 local terms energy: -93.333835 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -24.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -320.963673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.963673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.963673 (E_RNA) where: Base-Base interactions energy: -227.800 where: short stacking energy: -96.342 Base-Backbone interact. energy: -0.009 local terms energy: -93.155432 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -28.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -312.234299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.234299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.234299 (E_RNA) where: Base-Base interactions energy: -212.786 where: short stacking energy: -88.207 Base-Backbone interact. energy: -0.006 local terms energy: -99.442661 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -27.972 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: 5, replica: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -299.593718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.593718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.593718 (E_RNA) where: Base-Base interactions energy: -208.255 where: short stacking energy: -90.734 Base-Backbone interact. energy: -0.389 local terms energy: -90.950028 where: bonds (distance) C4'-P energy: -13.704 bonds (distance) P-C4' energy: -19.116 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -27.213 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: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -293.975047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.975047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.975047 (E_RNA) where: Base-Base interactions energy: -197.007 where: short stacking energy: -79.142 Base-Backbone interact. energy: -0.084 local terms energy: -96.884431 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: -21.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -277.659603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.659603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.659603 (E_RNA) where: Base-Base interactions energy: -194.058 where: short stacking energy: -71.413 Base-Backbone interact. energy: -0.214 local terms energy: -83.387540 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -17.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -244.708247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.708247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.708247 (E_RNA) where: Base-Base interactions energy: -160.111 where: short stacking energy: -76.192 Base-Backbone interact. energy: -0.198 local terms energy: -84.399302 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -12.434 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -24.423 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: 9, replica: 8 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -202.841937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.841937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.841937 (E_RNA) where: Base-Base interactions energy: -125.886 where: short stacking energy: -53.974 Base-Backbone interact. energy: -0.124 local terms energy: -76.832689 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -12.049 tors. eta vs tors. theta energy: -15.135 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: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -90.668435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.668435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.668435 (E_RNA) where: Base-Base interactions energy: -38.026 where: short stacking energy: -23.803 Base-Backbone interact. energy: -0.507 local terms energy: -52.135384 where: bonds (distance) C4'-P energy: -17.184 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -9.575 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: 5.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -340.777232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.777232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.777232 (E_RNA) where: Base-Base interactions energy: -237.505 where: short stacking energy: -98.021 Base-Backbone interact. energy: -0.023 local terms energy: -103.249552 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -28.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -329.073165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.073165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.073165 (E_RNA) where: Base-Base interactions energy: -223.112 where: short stacking energy: -92.833 Base-Backbone interact. energy: -0.033 local terms energy: -105.928651 where: bonds (distance) C4'-P energy: -20.134 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -29.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -334.936025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.936025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.936025 (E_RNA) where: Base-Base interactions energy: -233.497 where: short stacking energy: -105.271 Base-Backbone interact. energy: -0.288 local terms energy: -101.151574 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -28.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -316.708539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.708539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.708539 (E_RNA) where: Base-Base interactions energy: -228.701 where: short stacking energy: -85.499 Base-Backbone interact. energy: -1.921 local terms energy: -86.086911 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -24.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -306.277277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.277277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.277277 (E_RNA) where: Base-Base interactions energy: -214.182 where: short stacking energy: -83.603 Base-Backbone interact. energy: -1.023 local terms energy: -91.072486 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -23.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -286.739348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.739348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.739348 (E_RNA) where: Base-Base interactions energy: -197.783 where: short stacking energy: -82.453 Base-Backbone interact. energy: -0.095 local terms energy: -88.861819 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -23.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -276.589733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.589733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.589733 (E_RNA) where: Base-Base interactions energy: -189.916 where: short stacking energy: -79.998 Base-Backbone interact. energy: 0.133 local terms energy: -86.806674 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -24.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -221.699492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.699492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.699492 (E_RNA) where: Base-Base interactions energy: -143.934 where: short stacking energy: -71.357 Base-Backbone interact. energy: -0.244 local terms energy: -77.520599 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: -14.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -256.893303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.893303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.893303 (E_RNA) where: Base-Base interactions energy: -178.103 where: short stacking energy: -71.591 Base-Backbone interact. energy: 0.557 local terms energy: -79.347143 where: bonds (distance) C4'-P energy: -9.035 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -20.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -104.067253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.067253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.067253 (E_RNA) where: Base-Base interactions energy: -44.687 where: short stacking energy: -30.773 Base-Backbone interact. energy: -0.692 local terms energy: -58.687914 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -12.211 flat angles C4'-P-C4' energy: -15.208 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -5.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -329.195187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.195187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.195187 (E_RNA) where: Base-Base interactions energy: -228.342 where: short stacking energy: -94.772 Base-Backbone interact. energy: -0.013 local terms energy: -100.840492 where: bonds (distance) C4'-P energy: -20.219 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -13.487 tors. eta vs tors. theta energy: -27.002 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: 4 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -327.278759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.278759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.278759 (E_RNA) where: Base-Base interactions energy: -231.279 where: short stacking energy: -96.867 Base-Backbone interact. energy: -0.003 local terms energy: -95.996658 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -13.239 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -30.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -309.593802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.593802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.593802 (E_RNA) where: Base-Base interactions energy: -217.767 where: short stacking energy: -91.330 Base-Backbone interact. energy: -1.821 local terms energy: -90.006093 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -24.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -316.552577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.552577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.552577 (E_RNA) where: Base-Base interactions energy: -218.539 where: short stacking energy: -96.587 Base-Backbone interact. energy: -0.028 local terms energy: -97.985235 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -28.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -319.261567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.261567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.261567 (E_RNA) where: Base-Base interactions energy: -215.155 where: short stacking energy: -91.588 Base-Backbone interact. energy: -2.149 local terms energy: -101.957976 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -28.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -293.206945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.206945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.206945 (E_RNA) where: Base-Base interactions energy: -198.015 where: short stacking energy: -80.852 Base-Backbone interact. energy: -0.111 local terms energy: -95.080303 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -24.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -277.626128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.626128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.626128 (E_RNA) where: Base-Base interactions energy: -194.660 where: short stacking energy: -83.690 Base-Backbone interact. energy: -0.171 local terms energy: -82.795546 where: bonds (distance) C4'-P energy: -11.545 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -12.411 tors. eta vs tors. theta energy: -22.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -225.732394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.732394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.732394 (E_RNA) where: Base-Base interactions energy: -143.941 where: short stacking energy: -67.970 Base-Backbone interact. energy: -0.178 local terms energy: -81.613451 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -16.137 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -15.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -271.479562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.479562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.479562 (E_RNA) where: Base-Base interactions energy: -192.889 where: short stacking energy: -77.796 Base-Backbone interact. energy: -0.072 local terms energy: -78.519131 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -15.528 flat angles C4'-P-C4' energy: -15.045 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -20.664 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: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -88.854792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.854792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.854792 (E_RNA) where: Base-Base interactions energy: -40.623 where: short stacking energy: -34.840 Base-Backbone interact. energy: 0.172 local terms energy: -48.404088 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: 1.680 tors. eta vs tors. theta energy: -0.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -342.942555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.942555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.942555 (E_RNA) where: Base-Base interactions energy: -237.943 where: short stacking energy: -105.379 Base-Backbone interact. energy: -0.230 local terms energy: -104.769455 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -26.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -326.387138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.387138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.387138 (E_RNA) where: Base-Base interactions energy: -228.602 where: short stacking energy: -104.442 Base-Backbone interact. energy: -0.014 local terms energy: -97.771199 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -26.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -313.655473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.655473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.655473 (E_RNA) where: Base-Base interactions energy: -215.819 where: short stacking energy: -84.127 Base-Backbone interact. energy: -0.006 local terms energy: -97.831186 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -21.896 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -23.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -305.758326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.758326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.758326 (E_RNA) where: Base-Base interactions energy: -211.233 where: short stacking energy: -87.269 Base-Backbone interact. energy: -0.002 local terms energy: -94.523767 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -24.711 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: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -312.745735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.745735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.745735 (E_RNA) where: Base-Base interactions energy: -218.019 where: short stacking energy: -88.574 Base-Backbone interact. energy: -0.010 local terms energy: -94.716365 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -27.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -296.890366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.890366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.890366 (E_RNA) where: Base-Base interactions energy: -202.213 where: short stacking energy: -87.489 Base-Backbone interact. energy: -0.017 local terms energy: -94.660251 where: bonds (distance) C4'-P energy: -12.551 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -29.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -296.452001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.452001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.452001 (E_RNA) where: Base-Base interactions energy: -208.649 where: short stacking energy: -91.036 Base-Backbone interact. energy: 0.544 local terms energy: -88.346543 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -26.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -291.943515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.943515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.943515 (E_RNA) where: Base-Base interactions energy: -205.513 where: short stacking energy: -84.508 Base-Backbone interact. energy: -0.002 local terms energy: -86.427861 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -12.639 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -26.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -210.161506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.161506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.161506 (E_RNA) where: Base-Base interactions energy: -135.208 where: short stacking energy: -55.065 Base-Backbone interact. energy: -0.613 local terms energy: -74.339853 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -15.408 flat angles C4'-P-C4' energy: -18.293 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -11.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -99.573877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.573877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.573877 (E_RNA) where: Base-Base interactions energy: -37.282 where: short stacking energy: -29.535 Base-Backbone interact. energy: 0.252 local terms energy: -62.544665 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -1.929 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: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -332.332269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.332269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.332269 (E_RNA) where: Base-Base interactions energy: -225.412 where: short stacking energy: -94.740 Base-Backbone interact. energy: -0.325 local terms energy: -106.595054 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -26.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -325.996090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.996090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.996090 (E_RNA) where: Base-Base interactions energy: -223.872 where: short stacking energy: -90.759 Base-Backbone interact. energy: 0.068 local terms energy: -102.191866 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -25.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -319.260259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.260259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.260259 (E_RNA) where: Base-Base interactions energy: -216.285 where: short stacking energy: -92.141 Base-Backbone interact. energy: -0.008 local terms energy: -102.967525 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -25.954 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: 332 Temperature: 1.050000 Total energy: -314.871354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.871354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.871354 (E_RNA) where: Base-Base interactions energy: -220.991 where: short stacking energy: -92.671 Base-Backbone interact. energy: -0.796 local terms energy: -93.084619 where: bonds (distance) C4'-P energy: -11.620 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -18.369 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -27.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -318.648755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.648755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.648755 (E_RNA) where: Base-Base interactions energy: -219.695 where: short stacking energy: -96.900 Base-Backbone interact. energy: -0.001 local terms energy: -98.953214 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -28.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -306.314879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.314879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.314879 (E_RNA) where: Base-Base interactions energy: -219.905 where: short stacking energy: -91.166 Base-Backbone interact. energy: -0.091 local terms energy: -86.318506 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -21.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -298.780165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.780165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.780165 (E_RNA) where: Base-Base interactions energy: -211.709 where: short stacking energy: -84.410 Base-Backbone interact. energy: -0.007 local terms energy: -87.064729 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -14.462 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -22.846 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: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -286.871040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.871040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.871040 (E_RNA) where: Base-Base interactions energy: -200.636 where: short stacking energy: -85.944 Base-Backbone interact. energy: -0.204 local terms energy: -86.031285 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -19.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -235.988034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.988034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.988034 (E_RNA) where: Base-Base interactions energy: -162.798 where: short stacking energy: -69.686 Base-Backbone interact. energy: -0.132 local terms energy: -73.058104 where: bonds (distance) C4'-P energy: -15.673 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -16.635 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: 6 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -87.700239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.700239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.700239 (E_RNA) where: Base-Base interactions energy: -33.194 where: short stacking energy: -23.932 Base-Backbone interact. energy: -0.127 local terms energy: -54.378518 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -11.790 flat angles P-C4'-P energy: -7.762 tors. eta vs tors. theta energy: -0.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -326.974358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.974358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.974358 (E_RNA) where: Base-Base interactions energy: -227.880 where: short stacking energy: -89.321 Base-Backbone interact. energy: -0.552 local terms energy: -98.541991 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -24.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -331.026594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.026594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.026594 (E_RNA) where: Base-Base interactions energy: -232.257 where: short stacking energy: -92.436 Base-Backbone interact. energy: -0.426 local terms energy: -98.343159 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -13.401 tors. eta vs tors. theta energy: -25.818 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: 333 Temperature: 1.000000 Total energy: -314.115066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.115066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.115066 (E_RNA) where: Base-Base interactions energy: -212.862 where: short stacking energy: -83.775 Base-Backbone interact. energy: -1.244 local terms energy: -100.008749 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -22.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -309.369312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.369312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.369312 (E_RNA) where: Base-Base interactions energy: -214.258 where: short stacking energy: -93.704 Base-Backbone interact. energy: -0.011 local terms energy: -95.101160 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -23.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -306.661800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.661800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.661800 (E_RNA) where: Base-Base interactions energy: -213.827 where: short stacking energy: -83.175 Base-Backbone interact. energy: -0.470 local terms energy: -92.364811 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -23.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -298.796581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.796581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.796581 (E_RNA) where: Base-Base interactions energy: -208.301 where: short stacking energy: -89.969 Base-Backbone interact. energy: 0.387 local terms energy: -90.882356 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -11.947 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -26.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -300.130063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.130063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.130063 (E_RNA) where: Base-Base interactions energy: -212.895 where: short stacking energy: -87.288 Base-Backbone interact. energy: -0.433 local terms energy: -86.802025 where: bonds (distance) C4'-P energy: -16.736 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -24.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -273.131915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.131915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.131915 (E_RNA) where: Base-Base interactions energy: -200.530 where: short stacking energy: -74.840 Base-Backbone interact. energy: -0.140 local terms energy: -72.462231 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -13.436 flat angles C4'-P-C4' energy: -12.474 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -20.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -250.309146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.309146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.309146 (E_RNA) where: Base-Base interactions energy: -170.770 where: short stacking energy: -69.641 Base-Backbone interact. energy: -0.085 local terms energy: -79.454270 where: bonds (distance) C4'-P energy: -6.995 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -18.706 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: 6 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -95.975613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.975613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.975613 (E_RNA) where: Base-Base interactions energy: -33.886 where: short stacking energy: -33.065 Base-Backbone interact. energy: 0.501 local terms energy: -62.591411 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -5.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -326.754727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.754727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.754727 (E_RNA) where: Base-Base interactions energy: -228.939 where: short stacking energy: -93.731 Base-Backbone interact. energy: -0.137 local terms energy: -97.679642 where: bonds (distance) C4'-P energy: -19.140 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -26.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -326.473410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.473410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.473410 (E_RNA) where: Base-Base interactions energy: -229.266 where: short stacking energy: -85.721 Base-Backbone interact. energy: -0.794 local terms energy: -96.413379 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -25.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -321.215877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.215877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.215877 (E_RNA) where: Base-Base interactions energy: -226.371 where: short stacking energy: -99.309 Base-Backbone interact. energy: -0.231 local terms energy: -94.613999 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -14.458 tors. eta vs tors. theta energy: -27.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -297.207050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.207050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.207050 (E_RNA) where: Base-Base interactions energy: -208.728 where: short stacking energy: -91.335 Base-Backbone interact. energy: 0.097 local terms energy: -88.575513 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -20.772 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -23.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -306.709803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.709803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.709803 (E_RNA) where: Base-Base interactions energy: -217.136 where: short stacking energy: -80.308 Base-Backbone interact. energy: 0.818 local terms energy: -90.391747 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -19.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -285.478562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.478562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.478562 (E_RNA) where: Base-Base interactions energy: -205.275 where: short stacking energy: -82.731 Base-Backbone interact. energy: -0.119 local terms energy: -80.085427 where: bonds (distance) C4'-P energy: -16.382 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -17.385 flat angles P-C4'-P energy: -9.034 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: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -301.605386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.605386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.605386 (E_RNA) where: Base-Base interactions energy: -210.876 where: short stacking energy: -83.571 Base-Backbone interact. energy: -0.348 local terms energy: -90.381618 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -8.415 tors. eta vs tors. theta energy: -28.642 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: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -284.170106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.170106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.170106 (E_RNA) where: Base-Base interactions energy: -203.948 where: short stacking energy: -85.455 Base-Backbone interact. energy: -0.592 local terms energy: -79.630000 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -9.896 flat angles C4'-P-C4' energy: -16.976 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -26.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -270.245447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.245447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.245447 (E_RNA) where: Base-Base interactions energy: -201.946 where: short stacking energy: -84.928 Base-Backbone interact. energy: -0.170 local terms energy: -68.128843 where: bonds (distance) C4'-P energy: -9.034 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -10.152 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -19.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -142.213561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.213561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.213561 (E_RNA) where: Base-Base interactions energy: -87.737 where: short stacking energy: -45.269 Base-Backbone interact. energy: -0.138 local terms energy: -54.338968 where: bonds (distance) C4'-P energy: -11.389 bonds (distance) P-C4' energy: -11.359 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -7.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -321.210542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.210542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.210542 (E_RNA) where: Base-Base interactions energy: -221.712 where: short stacking energy: -83.697 Base-Backbone interact. energy: -0.334 local terms energy: -99.163574 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -23.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -325.123096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.123096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.123096 (E_RNA) where: Base-Base interactions energy: -232.752 where: short stacking energy: -95.570 Base-Backbone interact. energy: -0.002 local terms energy: -92.369993 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -10.104 tors. eta vs tors. theta energy: -23.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -313.742752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.742752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.742752 (E_RNA) where: Base-Base interactions energy: -220.999 where: short stacking energy: -92.444 Base-Backbone interact. energy: -0.253 local terms energy: -92.490736 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: -28.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -305.904486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.904486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.904486 (E_RNA) where: Base-Base interactions energy: -216.285 where: short stacking energy: -84.492 Base-Backbone interact. energy: -0.520 local terms energy: -89.099403 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -19.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -315.768755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.768755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.768755 (E_RNA) where: Base-Base interactions energy: -221.942 where: short stacking energy: -89.323 Base-Backbone interact. energy: -0.160 local terms energy: -93.666443 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -25.560 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: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -300.347766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.347766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.347766 (E_RNA) where: Base-Base interactions energy: -210.011 where: short stacking energy: -93.016 Base-Backbone interact. energy: -0.089 local terms energy: -90.248058 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -26.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -302.254643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.254643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.254643 (E_RNA) where: Base-Base interactions energy: -210.286 where: short stacking energy: -87.692 Base-Backbone interact. energy: -0.014 local terms energy: -91.954488 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -14.855 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -24.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -296.287497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.287497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.287497 (E_RNA) where: Base-Base interactions energy: -209.077 where: short stacking energy: -85.619 Base-Backbone interact. energy: -0.287 local terms energy: -86.924152 where: bonds (distance) C4'-P energy: -12.816 bonds (distance) P-C4' energy: -14.314 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -26.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -262.896975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.896975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.896975 (E_RNA) where: Base-Base interactions energy: -188.099 where: short stacking energy: -76.512 Base-Backbone interact. energy: -0.404 local terms energy: -74.394452 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -12.898 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -6.760 tors. eta vs tors. theta energy: -23.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -149.621150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.621150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.621150 (E_RNA) where: Base-Base interactions energy: -85.789 where: short stacking energy: -46.946 Base-Backbone interact. energy: -0.153 local terms energy: -63.678573 where: bonds (distance) C4'-P energy: -12.309 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -18.138 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -5.755 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: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -329.796605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.796605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.796605 (E_RNA) where: Base-Base interactions energy: -230.264 where: short stacking energy: -96.112 Base-Backbone interact. energy: -0.003 local terms energy: -99.529123 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -13.763 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -29.588 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: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -316.672096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.672096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.672096 (E_RNA) where: Base-Base interactions energy: -220.195 where: short stacking energy: -83.138 Base-Backbone interact. energy: -0.577 local terms energy: -95.900504 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -25.006 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: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -314.338889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.338889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.338889 (E_RNA) where: Base-Base interactions energy: -218.549 where: short stacking energy: -94.595 Base-Backbone interact. energy: -0.039 local terms energy: -95.751242 where: bonds (distance) C4'-P energy: -15.502 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -28.954 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: 336 Temperature: 1.050000 Total energy: -325.076722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.076722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.076722 (E_RNA) where: Base-Base interactions energy: -225.692 where: short stacking energy: -97.727 Base-Backbone interact. energy: -0.004 local terms energy: -99.380333 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -12.625 tors. eta vs tors. theta energy: -27.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -306.699175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.699175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.699175 (E_RNA) where: Base-Base interactions energy: -221.728 where: short stacking energy: -81.557 Base-Backbone interact. energy: -0.514 local terms energy: -84.456868 where: bonds (distance) C4'-P energy: -9.541 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -22.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -309.554634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.554634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.554634 (E_RNA) where: Base-Base interactions energy: -223.109 where: short stacking energy: -96.168 Base-Backbone interact. energy: -1.643 local terms energy: -84.802688 where: bonds (distance) C4'-P energy: -12.860 bonds (distance) P-C4' energy: -17.057 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -24.459 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: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -270.489339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.489339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.489339 (E_RNA) where: Base-Base interactions energy: -184.732 where: short stacking energy: -78.162 Base-Backbone interact. energy: -0.188 local terms energy: -85.569281 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -18.650 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -20.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -282.379453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.379453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.379453 (E_RNA) where: Base-Base interactions energy: -201.775 where: short stacking energy: -76.607 Base-Backbone interact. energy: -0.032 local terms energy: -80.572415 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -22.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -278.002045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.002045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.002045 (E_RNA) where: Base-Base interactions energy: -199.445 where: short stacking energy: -78.436 Base-Backbone interact. energy: -0.964 local terms energy: -77.593423 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -12.911 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -10.466 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: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -102.885836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.885836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.885836 (E_RNA) where: Base-Base interactions energy: -55.892 where: short stacking energy: -35.545 Base-Backbone interact. energy: 1.044 local terms energy: -48.036994 where: bonds (distance) C4'-P energy: -11.652 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -12.086 flat angles P-C4'-P energy: -3.947 tors. eta vs tors. theta energy: -0.807 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: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -334.642217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.642217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.642217 (E_RNA) where: Base-Base interactions energy: -232.475 where: short stacking energy: -100.886 Base-Backbone interact. energy: -0.002 local terms energy: -102.164700 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -20.660 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -318.578537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.578537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.578537 (E_RNA) where: Base-Base interactions energy: -216.659 where: short stacking energy: -89.205 Base-Backbone interact. energy: -0.231 local terms energy: -101.689104 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -25.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -322.782774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.782774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.782774 (E_RNA) where: Base-Base interactions energy: -212.845 where: short stacking energy: -93.068 Base-Backbone interact. energy: -0.052 local terms energy: -109.885277 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -19.720 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -32.212 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: 337 Temperature: 1.050000 Total energy: -312.397697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.397697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.397697 (E_RNA) where: Base-Base interactions energy: -213.351 where: short stacking energy: -92.161 Base-Backbone interact. energy: -0.131 local terms energy: -98.916073 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -25.485 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: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -313.646543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.646543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.646543 (E_RNA) where: Base-Base interactions energy: -225.056 where: short stacking energy: -80.619 Base-Backbone interact. energy: -0.014 local terms energy: -88.575983 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -21.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -293.934056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.934056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.934056 (E_RNA) where: Base-Base interactions energy: -202.942 where: short stacking energy: -80.145 Base-Backbone interact. energy: -0.270 local terms energy: -90.721357 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -21.100 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: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -274.294943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.294943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.294943 (E_RNA) where: Base-Base interactions energy: -188.664 where: short stacking energy: -77.632 Base-Backbone interact. energy: -0.661 local terms energy: -84.969642 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -17.927 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -22.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -268.714568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.714568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.714568 (E_RNA) where: Base-Base interactions energy: -190.475 where: short stacking energy: -84.242 Base-Backbone interact. energy: -2.145 local terms energy: -76.094688 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -12.907 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -20.685 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: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -278.945357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.945357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.945357 (E_RNA) where: Base-Base interactions energy: -198.670 where: short stacking energy: -84.417 Base-Backbone interact. energy: 0.879 local terms energy: -81.154888 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -16.102 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -23.192 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: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -98.502800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.502800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.502800 (E_RNA) where: Base-Base interactions energy: -41.327 where: short stacking energy: -25.803 Base-Backbone interact. energy: -0.275 local terms energy: -56.901350 where: bonds (distance) C4'-P energy: -16.242 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -17.165 flat angles P-C4'-P energy: -8.188 tors. eta vs tors. theta energy: 2.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -332.084161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.084161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.084161 (E_RNA) where: Base-Base interactions energy: -231.706 where: short stacking energy: -97.459 Base-Backbone interact. energy: -0.000 local terms energy: -100.378017 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -28.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -314.055383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.055383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.055383 (E_RNA) where: Base-Base interactions energy: -215.974 where: short stacking energy: -88.897 Base-Backbone interact. energy: -0.355 local terms energy: -97.726483 where: bonds (distance) C4'-P energy: -11.884 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -27.006 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: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -322.962097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.962097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.962097 (E_RNA) where: Base-Base interactions energy: -229.682 where: short stacking energy: -103.224 Base-Backbone interact. energy: -0.635 local terms energy: -92.645721 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -27.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -316.786477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.786477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.786477 (E_RNA) where: Base-Base interactions energy: -225.623 where: short stacking energy: -86.906 Base-Backbone interact. energy: -1.025 local terms energy: -90.138550 where: bonds (distance) C4'-P energy: -9.154 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -22.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -290.952888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.952888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.952888 (E_RNA) where: Base-Base interactions energy: -196.998 where: short stacking energy: -80.409 Base-Backbone interact. energy: -1.747 local terms energy: -92.208679 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -19.372 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -21.620 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: 10 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -303.371717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.371717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.371717 (E_RNA) where: Base-Base interactions energy: -212.661 where: short stacking energy: -95.008 Base-Backbone interact. energy: -0.254 local terms energy: -90.457131 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -22.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -287.231320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.231320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.231320 (E_RNA) where: Base-Base interactions energy: -204.527 where: short stacking energy: -84.856 Base-Backbone interact. energy: 0.287 local terms energy: -82.990744 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -11.245 tors. eta vs tors. theta energy: -22.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -279.321903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.321903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.321903 (E_RNA) where: Base-Base interactions energy: -199.402 where: short stacking energy: -73.824 Base-Backbone interact. energy: -0.046 local terms energy: -79.874037 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -11.985 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -21.336 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: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -289.255543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.255543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.255543 (E_RNA) where: Base-Base interactions energy: -205.072 where: short stacking energy: -85.601 Base-Backbone interact. energy: -0.099 local terms energy: -84.084070 where: bonds (distance) C4'-P energy: -9.892 bonds (distance) P-C4' energy: -14.487 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -24.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -98.248857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.248857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.248857 (E_RNA) where: Base-Base interactions energy: -41.622 where: short stacking energy: -25.583 Base-Backbone interact. energy: -0.148 local terms energy: -56.479201 where: bonds (distance) C4'-P energy: -11.311 bonds (distance) P-C4' energy: -16.638 flat angles C4'-P-C4' energy: -15.029 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -4.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -333.314621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.314621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.314621 (E_RNA) where: Base-Base interactions energy: -233.707 where: short stacking energy: -96.971 Base-Backbone interact. energy: -0.001 local terms energy: -99.606983 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -30.472 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: 339 Temperature: 0.950000 Total energy: -332.852549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.852549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.852549 (E_RNA) where: Base-Base interactions energy: -232.188 where: short stacking energy: -90.256 Base-Backbone interact. energy: -0.195 local terms energy: -100.469849 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -15.810 tors. eta vs tors. theta energy: -25.495 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: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -319.270101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.270101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.270101 (E_RNA) where: Base-Base interactions energy: -222.851 where: short stacking energy: -93.470 Base-Backbone interact. energy: -0.001 local terms energy: -96.418066 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -17.973 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -29.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -312.461217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.461217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.461217 (E_RNA) where: Base-Base interactions energy: -219.921 where: short stacking energy: -80.774 Base-Backbone interact. energy: 0.460 local terms energy: -93.000202 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -21.905 flat angles P-C4'-P energy: -7.693 tors. eta vs tors. theta energy: -25.578 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: 339 Temperature: 1.100000 Total energy: -302.593725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.593725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.593725 (E_RNA) where: Base-Base interactions energy: -214.619 where: short stacking energy: -90.642 Base-Backbone interact. energy: -0.651 local terms energy: -87.324040 where: bonds (distance) C4'-P energy: -14.969 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -15.218 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -26.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -286.923306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.923306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.923306 (E_RNA) where: Base-Base interactions energy: -201.296 where: short stacking energy: -81.219 Base-Backbone interact. energy: -0.096 local terms energy: -85.530982 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -14.171 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -26.362 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: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -291.905986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.905986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.905986 (E_RNA) where: Base-Base interactions energy: -196.926 where: short stacking energy: -74.545 Base-Backbone interact. energy: -0.002 local terms energy: -94.977380 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -22.748 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: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -280.932045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.932045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.932045 (E_RNA) where: Base-Base interactions energy: -200.136 where: short stacking energy: -74.656 Base-Backbone interact. energy: -0.365 local terms energy: -80.430932 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -12.408 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: 9, replica: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -281.410515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.410515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.410515 (E_RNA) where: Base-Base interactions energy: -202.616 where: short stacking energy: -84.247 Base-Backbone interact. energy: -0.028 local terms energy: -78.767173 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -12.671 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -23.219 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: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -116.804434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.804434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.804434 (E_RNA) where: Base-Base interactions energy: -54.618 where: short stacking energy: -30.692 Base-Backbone interact. energy: -0.137 local terms energy: -62.049516 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -18.708 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -8.214 tors. eta vs tors. theta energy: -5.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -332.753944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.753944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.753944 (E_RNA) where: Base-Base interactions energy: -231.814 where: short stacking energy: -96.744 Base-Backbone interact. energy: -0.875 local terms energy: -100.064725 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -27.070 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: 2, replica: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -328.267465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.267465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.267465 (E_RNA) where: Base-Base interactions energy: -227.890 where: short stacking energy: -96.083 Base-Backbone interact. energy: -0.003 local terms energy: -100.374218 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -24.587 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: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -309.004949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.004949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.004949 (E_RNA) where: Base-Base interactions energy: -214.774 where: short stacking energy: -85.082 Base-Backbone interact. energy: 1.160 local terms energy: -95.391046 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -26.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -323.266361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.266361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.266361 (E_RNA) where: Base-Base interactions energy: -233.990 where: short stacking energy: -95.193 Base-Backbone interact. energy: -0.198 local terms energy: -89.077878 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -14.084 tors. eta vs tors. theta energy: -22.039 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: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -305.112472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.112472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.112472 (E_RNA) where: Base-Base interactions energy: -210.138 where: short stacking energy: -90.926 Base-Backbone interact. energy: -0.034 local terms energy: -94.940532 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -28.547 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: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -305.024756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.024756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.024756 (E_RNA) where: Base-Base interactions energy: -208.902 where: short stacking energy: -91.331 Base-Backbone interact. energy: -0.009 local terms energy: -96.113550 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -13.414 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -27.028 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: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -291.483924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.483924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.483924 (E_RNA) where: Base-Base interactions energy: -202.401 where: short stacking energy: -82.696 Base-Backbone interact. energy: -0.502 local terms energy: -88.580508 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -14.791 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -22.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -299.180633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.180633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.180633 (E_RNA) where: Base-Base interactions energy: -217.955 where: short stacking energy: -95.274 Base-Backbone interact. energy: -0.275 local terms energy: -80.950834 where: bonds (distance) C4'-P energy: -10.050 bonds (distance) P-C4' energy: -15.123 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -27.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -261.161315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.161315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.161315 (E_RNA) where: Base-Base interactions energy: -179.807 where: short stacking energy: -71.684 Base-Backbone interact. energy: 0.478 local terms energy: -81.832296 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -20.509 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: 10, replica: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -88.292133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.292133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.292133 (E_RNA) where: Base-Base interactions energy: -38.584 where: short stacking energy: -33.798 Base-Backbone interact. energy: 0.217 local terms energy: -49.925512 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -15.746 flat angles C4'-P-C4' energy: -14.214 flat angles P-C4'-P energy: -4.425 tors. eta vs tors. theta energy: -1.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -335.081215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.081215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.081215 (E_RNA) where: Base-Base interactions energy: -232.832 where: short stacking energy: -98.484 Base-Backbone interact. energy: -0.002 local terms energy: -102.247543 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -25.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -310.537517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.537517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.537517 (E_RNA) where: Base-Base interactions energy: -217.626 where: short stacking energy: -90.434 Base-Backbone interact. energy: -0.038 local terms energy: -92.873058 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -26.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -325.331167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.331167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.331167 (E_RNA) where: Base-Base interactions energy: -232.490 where: short stacking energy: -102.205 Base-Backbone interact. energy: -0.003 local terms energy: -92.837214 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -26.332 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: 341 Temperature: 1.050000 Total energy: -315.268806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.268806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.268806 (E_RNA) where: Base-Base interactions energy: -224.096 where: short stacking energy: -88.817 Base-Backbone interact. energy: 1.410 local terms energy: -92.582100 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -14.584 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -22.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -311.144296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.144296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.144296 (E_RNA) where: Base-Base interactions energy: -206.502 where: short stacking energy: -88.883 Base-Backbone interact. energy: -0.011 local terms energy: -104.631518 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -14.344 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -18.446 tors. eta vs tors. theta energy: -28.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -296.949429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.949429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.949429 (E_RNA) where: Base-Base interactions energy: -200.865 where: short stacking energy: -84.842 Base-Backbone interact. energy: -0.129 local terms energy: -95.955557 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -19.623 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -23.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -280.827555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.827555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.827555 (E_RNA) where: Base-Base interactions energy: -190.829 where: short stacking energy: -80.762 Base-Backbone interact. energy: -0.019 local terms energy: -89.980126 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -13.448 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -22.675 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: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -274.908971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.908971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.908971 (E_RNA) where: Base-Base interactions energy: -192.395 where: short stacking energy: -72.443 Base-Backbone interact. energy: -0.100 local terms energy: -82.413741 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -13.746 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -20.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -221.126491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.126491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.126491 (E_RNA) where: Base-Base interactions energy: -138.570 where: short stacking energy: -54.661 Base-Backbone interact. energy: -0.023 local terms energy: -82.533365 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -14.692 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -15.310 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: 6 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -86.378088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.378088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.378088 (E_RNA) where: Base-Base interactions energy: -28.250 where: short stacking energy: -26.795 Base-Backbone interact. energy: -0.493 local terms energy: -57.634775 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -6.694 flat angles P-C4'-P energy: -6.972 tors. eta vs tors. theta energy: -2.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -338.527108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.527108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.527108 (E_RNA) where: Base-Base interactions energy: -235.019 where: short stacking energy: -100.150 Base-Backbone interact. energy: -0.003 local terms energy: -103.505648 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -29.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -326.909749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.909749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.909749 (E_RNA) where: Base-Base interactions energy: -235.156 where: short stacking energy: -96.210 Base-Backbone interact. energy: 0.459 local terms energy: -92.212927 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -27.335 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: 1 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -316.902182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.902182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.902182 (E_RNA) where: Base-Base interactions energy: -236.398 where: short stacking energy: -96.245 Base-Backbone interact. energy: -0.070 local terms energy: -80.433447 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -10.293 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -6.731 tors. eta vs tors. theta energy: -27.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -313.055887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.055887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.055887 (E_RNA) where: Base-Base interactions energy: -217.690 where: short stacking energy: -95.052 Base-Backbone interact. energy: -0.009 local terms energy: -95.357614 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -27.505 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: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -319.037086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.037086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.037086 (E_RNA) where: Base-Base interactions energy: -225.553 where: short stacking energy: -89.635 Base-Backbone interact. energy: -0.644 local terms energy: -92.839992 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -15.644 tors. eta vs tors. theta energy: -23.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -298.151092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.151092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.151092 (E_RNA) where: Base-Base interactions energy: -205.690 where: short stacking energy: -83.445 Base-Backbone interact. energy: -0.178 local terms energy: -92.282259 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -18.441 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -27.400 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: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -290.681162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.681162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.681162 (E_RNA) where: Base-Base interactions energy: -207.492 where: short stacking energy: -83.572 Base-Backbone interact. energy: -0.615 local terms energy: -82.574361 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -15.415 flat angles C4'-P-C4' energy: -14.453 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: -24.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -274.840856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.840856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.840856 (E_RNA) where: Base-Base interactions energy: -188.299 where: short stacking energy: -76.457 Base-Backbone interact. energy: -0.026 local terms energy: -86.516175 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -17.620 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -22.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -222.830668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.830668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.830668 (E_RNA) where: Base-Base interactions energy: -144.194 where: short stacking energy: -64.682 Base-Backbone interact. energy: -0.248 local terms energy: -78.388512 where: bonds (distance) C4'-P energy: -16.690 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -9.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -110.160967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.160967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.160967 (E_RNA) where: Base-Base interactions energy: -38.951 where: short stacking energy: -38.027 Base-Backbone interact. energy: -0.545 local terms energy: -70.665767 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -14.269 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -8.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -335.920441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.920441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.920441 (E_RNA) where: Base-Base interactions energy: -229.819 where: short stacking energy: -96.986 Base-Backbone interact. energy: -0.787 local terms energy: -105.314312 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -18.778 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -27.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -322.532619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.532619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.532619 (E_RNA) where: Base-Base interactions energy: -219.786 where: short stacking energy: -93.182 Base-Backbone interact. energy: -0.798 local terms energy: -101.947919 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -26.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -310.450511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.450511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.450511 (E_RNA) where: Base-Base interactions energy: -209.877 where: short stacking energy: -90.219 Base-Backbone interact. energy: 0.568 local terms energy: -101.141907 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -15.895 tors. eta vs tors. theta energy: -26.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -316.648025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.648025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.648025 (E_RNA) where: Base-Base interactions energy: -230.504 where: short stacking energy: -94.140 Base-Backbone interact. energy: -1.277 local terms energy: -84.867291 where: bonds (distance) C4'-P energy: -11.466 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -21.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -309.675767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.675767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.675767 (E_RNA) where: Base-Base interactions energy: -208.738 where: short stacking energy: -89.333 Base-Backbone interact. energy: -0.391 local terms energy: -100.547556 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -30.008 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: 8 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -295.059750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.059750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.059750 (E_RNA) where: Base-Base interactions energy: -202.400 where: short stacking energy: -86.343 Base-Backbone interact. energy: -0.137 local terms energy: -92.522056 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -23.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -299.056345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.056345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.056345 (E_RNA) where: Base-Base interactions energy: -205.274 where: short stacking energy: -87.577 Base-Backbone interact. energy: -0.467 local terms energy: -93.315741 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -25.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -276.023532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.023532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.023532 (E_RNA) where: Base-Base interactions energy: -191.535 where: short stacking energy: -80.974 Base-Backbone interact. energy: -0.146 local terms energy: -84.342310 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -18.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -234.765192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.765192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.765192 (E_RNA) where: Base-Base interactions energy: -158.195 where: short stacking energy: -65.028 Base-Backbone interact. energy: -0.096 local terms energy: -76.475019 where: bonds (distance) C4'-P energy: -12.222 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -12.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -132.203293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.203293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.203293 (E_RNA) where: Base-Base interactions energy: -71.488 where: short stacking energy: -37.846 Base-Backbone interact. energy: 3.246 local terms energy: -63.960850 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -6.887 tors. eta vs tors. theta energy: -5.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -330.028383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.028383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.028383 (E_RNA) where: Base-Base interactions energy: -227.306 where: short stacking energy: -85.586 Base-Backbone interact. energy: -0.172 local terms energy: -102.550472 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -24.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -322.664265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.664265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.664265 (E_RNA) where: Base-Base interactions energy: -232.682 where: short stacking energy: -98.377 Base-Backbone interact. energy: -0.002 local terms energy: -89.980003 where: bonds (distance) C4'-P energy: -12.667 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -28.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -313.890973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.890973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.890973 (E_RNA) where: Base-Base interactions energy: -213.272 where: short stacking energy: -92.134 Base-Backbone interact. energy: -0.014 local terms energy: -100.604722 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -29.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -320.020289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.020289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.020289 (E_RNA) where: Base-Base interactions energy: -223.897 where: short stacking energy: -91.212 Base-Backbone interact. energy: -0.095 local terms energy: -96.028277 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -24.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -289.355696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.355696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.355696 (E_RNA) where: Base-Base interactions energy: -199.238 where: short stacking energy: -87.459 Base-Backbone interact. energy: -0.729 local terms energy: -89.388814 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -10.686 tors. eta vs tors. theta energy: -23.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -310.092336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.092336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.092336 (E_RNA) where: Base-Base interactions energy: -215.649 where: short stacking energy: -89.559 Base-Backbone interact. energy: -0.078 local terms energy: -94.365143 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -18.179 flat angles P-C4'-P energy: -12.524 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: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -289.884990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.884990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.884990 (E_RNA) where: Base-Base interactions energy: -205.544 where: short stacking energy: -89.674 Base-Backbone interact. energy: -0.253 local terms energy: -84.088098 where: bonds (distance) C4'-P energy: -13.599 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -14.948 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -23.109 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: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -283.184966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.184966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.184966 (E_RNA) where: Base-Base interactions energy: -199.726 where: short stacking energy: -83.977 Base-Backbone interact. energy: -0.012 local terms energy: -83.446907 where: bonds (distance) C4'-P energy: -12.546 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -22.019 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -18.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -282.254444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.254444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.254444 (E_RNA) where: Base-Base interactions energy: -192.952 where: short stacking energy: -78.684 Base-Backbone interact. energy: 0.163 local terms energy: -89.466242 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -21.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -110.586029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.586029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.586029 (E_RNA) where: Base-Base interactions energy: -39.007 where: short stacking energy: -27.759 Base-Backbone interact. energy: -0.950 local terms energy: -70.629212 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -20.260 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: 0.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -331.056839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.056839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.056839 (E_RNA) where: Base-Base interactions energy: -227.185 where: short stacking energy: -104.881 Base-Backbone interact. energy: 0.438 local terms energy: -104.309782 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -28.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -331.226529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.226529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.226529 (E_RNA) where: Base-Base interactions energy: -227.872 where: short stacking energy: -100.206 Base-Backbone interact. energy: -0.003 local terms energy: -103.351788 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -27.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -312.536642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.536642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.536642 (E_RNA) where: Base-Base interactions energy: -209.887 where: short stacking energy: -89.507 Base-Backbone interact. energy: -1.056 local terms energy: -101.593616 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -22.450 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: 4, replica: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -322.904486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.904486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.904486 (E_RNA) where: Base-Base interactions energy: -228.430 where: short stacking energy: -96.118 Base-Backbone interact. energy: -0.169 local terms energy: -94.305684 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -23.539 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: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -307.256541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.256541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.256541 (E_RNA) where: Base-Base interactions energy: -212.875 where: short stacking energy: -96.278 Base-Backbone interact. energy: -0.524 local terms energy: -93.857383 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -29.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -302.671957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.671957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.671957 (E_RNA) where: Base-Base interactions energy: -216.154 where: short stacking energy: -81.966 Base-Backbone interact. energy: -0.251 local terms energy: -86.266569 where: bonds (distance) C4'-P energy: -13.337 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -15.358 tors. eta vs tors. theta energy: -19.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -299.508520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.508520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.508520 (E_RNA) where: Base-Base interactions energy: -209.016 where: short stacking energy: -81.183 Base-Backbone interact. energy: -0.639 local terms energy: -89.853122 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -15.055 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -21.392 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: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -283.862012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.862012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.862012 (E_RNA) where: Base-Base interactions energy: -202.628 where: short stacking energy: -86.301 Base-Backbone interact. energy: -0.088 local terms energy: -81.146595 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -13.190 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -22.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -249.797610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.797610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.797610 (E_RNA) where: Base-Base interactions energy: -164.416 where: short stacking energy: -64.990 Base-Backbone interact. energy: -0.518 local terms energy: -84.863000 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -18.683 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: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -108.473690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.473690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.473690 (E_RNA) where: Base-Base interactions energy: -45.521 where: short stacking energy: -45.521 Base-Backbone interact. energy: -0.174 local terms energy: -62.778464 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -10.143 flat angles P-C4'-P energy: -9.083 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: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -333.056943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.056943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.056943 (E_RNA) where: Base-Base interactions energy: -237.285 where: short stacking energy: -84.405 Base-Backbone interact. energy: -0.359 local terms energy: -95.412821 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -19.308 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -23.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -329.269787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.269787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.269787 (E_RNA) where: Base-Base interactions energy: -225.692 where: short stacking energy: -95.866 Base-Backbone interact. energy: -0.005 local terms energy: -103.572578 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -30.700 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: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -315.046392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.046392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.046392 (E_RNA) where: Base-Base interactions energy: -220.533 where: short stacking energy: -84.661 Base-Backbone interact. energy: -0.119 local terms energy: -94.393807 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -23.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -320.111002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.111002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.111002 (E_RNA) where: Base-Base interactions energy: -219.457 where: short stacking energy: -97.176 Base-Backbone interact. energy: 0.294 local terms energy: -100.947627 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -13.065 tors. eta vs tors. theta energy: -25.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -309.034208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.034208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.034208 (E_RNA) where: Base-Base interactions energy: -211.276 where: short stacking energy: -86.512 Base-Backbone interact. energy: -0.223 local terms energy: -97.534374 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -23.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -299.729894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.729894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.729894 (E_RNA) where: Base-Base interactions energy: -214.009 where: short stacking energy: -88.782 Base-Backbone interact. energy: -0.004 local terms energy: -85.716446 where: bonds (distance) C4'-P energy: -10.204 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -6.894 tors. eta vs tors. theta energy: -28.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -289.303440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.303440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.303440 (E_RNA) where: Base-Base interactions energy: -199.835 where: short stacking energy: -84.389 Base-Backbone interact. energy: -0.000 local terms energy: -89.468615 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -26.774 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: 346 Temperature: 1.250000 Total energy: -278.652255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.652255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.652255 (E_RNA) where: Base-Base interactions energy: -201.026 where: short stacking energy: -77.836 Base-Backbone interact. energy: -0.464 local terms energy: -77.162386 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -13.410 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -17.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -101.373878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.373878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.373878 (E_RNA) where: Base-Base interactions energy: -35.483 where: short stacking energy: -35.483 Base-Backbone interact. energy: -0.285 local terms energy: -65.605216 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -14.657 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -4.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -259.566379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.566379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.566379 (E_RNA) where: Base-Base interactions energy: -183.431 where: short stacking energy: -76.051 Base-Backbone interact. energy: -0.068 local terms energy: -76.066613 where: bonds (distance) C4'-P energy: -10.516 bonds (distance) P-C4' energy: -12.039 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -22.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -339.458204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.458204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.458204 (E_RNA) where: Base-Base interactions energy: -227.404 where: short stacking energy: -97.732 Base-Backbone interact. energy: -2.413 local terms energy: -109.641482 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -29.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -328.791598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.791598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.791598 (E_RNA) where: Base-Base interactions energy: -231.232 where: short stacking energy: -92.417 Base-Backbone interact. energy: -0.391 local terms energy: -97.169065 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -24.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -327.175993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.175993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.175993 (E_RNA) where: Base-Base interactions energy: -217.858 where: short stacking energy: -95.239 Base-Backbone interact. energy: -0.204 local terms energy: -109.113897 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -21.774 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -30.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -319.548921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.548921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.548921 (E_RNA) where: Base-Base interactions energy: -227.674 where: short stacking energy: -89.662 Base-Backbone interact. energy: -0.776 local terms energy: -91.099148 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -12.379 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -25.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -306.930559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.930559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.930559 (E_RNA) where: Base-Base interactions energy: -216.107 where: short stacking energy: -85.642 Base-Backbone interact. energy: -0.125 local terms energy: -90.698822 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -26.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -288.153146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.153146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.153146 (E_RNA) where: Base-Base interactions energy: -204.289 where: short stacking energy: -87.938 Base-Backbone interact. energy: 2.532 local terms energy: -86.396068 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -22.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -302.855323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.855323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.855323 (E_RNA) where: Base-Base interactions energy: -217.559 where: short stacking energy: -81.409 Base-Backbone interact. energy: -0.070 local terms energy: -85.226373 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -7.122 tors. eta vs tors. theta energy: -24.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -273.224766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.224766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.224766 (E_RNA) where: Base-Base interactions energy: -192.316 where: short stacking energy: -72.517 Base-Backbone interact. energy: -0.070 local terms energy: -80.839258 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -16.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -99.786108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.786108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.786108 (E_RNA) where: Base-Base interactions energy: -42.393 where: short stacking energy: -33.854 Base-Backbone interact. energy: 1.290 local terms energy: -58.682820 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -14.339 flat angles P-C4'-P energy: -7.698 tors. eta vs tors. theta energy: -0.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -260.077395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.077395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.077395 (E_RNA) where: Base-Base interactions energy: -186.598 where: short stacking energy: -75.301 Base-Backbone interact. energy: 0.405 local terms energy: -73.883901 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -14.966 flat angles C4'-P-C4' energy: -10.137 flat angles P-C4'-P energy: -12.785 tors. eta vs tors. theta energy: -19.067 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: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -326.222930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.222930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.222930 (E_RNA) where: Base-Base interactions energy: -222.230 where: short stacking energy: -99.040 Base-Backbone interact. energy: -0.006 local terms energy: -103.987111 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -26.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -325.590365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.590365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.590365 (E_RNA) where: Base-Base interactions energy: -236.118 where: short stacking energy: -88.590 Base-Backbone interact. energy: 0.074 local terms energy: -89.546272 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -23.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -323.967090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.967090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.967090 (E_RNA) where: Base-Base interactions energy: -232.694 where: short stacking energy: -95.729 Base-Backbone interact. energy: -0.150 local terms energy: -91.123137 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -13.258 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -29.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -320.604648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.604648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.604648 (E_RNA) where: Base-Base interactions energy: -222.884 where: short stacking energy: -93.037 Base-Backbone interact. energy: -0.329 local terms energy: -97.391000 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -18.114 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -27.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -297.276395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.276395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.276395 (E_RNA) where: Base-Base interactions energy: -203.150 where: short stacking energy: -84.636 Base-Backbone interact. energy: -0.533 local terms energy: -93.593744 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -25.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -305.925632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.925632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.925632 (E_RNA) where: Base-Base interactions energy: -215.978 where: short stacking energy: -86.253 Base-Backbone interact. energy: -0.002 local terms energy: -89.945197 where: bonds (distance) C4'-P energy: -12.194 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -21.688 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -26.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -292.966415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.966415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.966415 (E_RNA) where: Base-Base interactions energy: -201.811 where: short stacking energy: -81.848 Base-Backbone interact. energy: -0.089 local terms energy: -91.066680 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -11.514 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -24.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -280.170708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.170708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.170708 (E_RNA) where: Base-Base interactions energy: -201.051 where: short stacking energy: -82.480 Base-Backbone interact. energy: 0.227 local terms energy: -79.346963 where: bonds (distance) C4'-P energy: -9.519 bonds (distance) P-C4' energy: -15.137 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -21.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -226.861360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.861360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.861360 (E_RNA) where: Base-Base interactions energy: -150.123 where: short stacking energy: -61.967 Base-Backbone interact. energy: -0.071 local terms energy: -76.667594 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -19.363 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -12.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -93.447072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.447072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.447072 (E_RNA) where: Base-Base interactions energy: -45.461 where: short stacking energy: -32.029 Base-Backbone interact. energy: 1.035 local terms energy: -49.021327 where: bonds (distance) C4'-P energy: -11.073 bonds (distance) P-C4' energy: -14.326 flat angles C4'-P-C4' energy: -13.669 flat angles P-C4'-P energy: -9.397 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: 1, replica: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -333.670717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.670717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.670717 (E_RNA) where: Base-Base interactions energy: -233.281 where: short stacking energy: -100.110 Base-Backbone interact. energy: -0.001 local terms energy: -100.388238 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -27.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -329.359001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.359001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.359001 (E_RNA) where: Base-Base interactions energy: -234.775 where: short stacking energy: -98.412 Base-Backbone interact. energy: -0.081 local terms energy: -94.503213 where: bonds (distance) C4'-P energy: -11.818 bonds (distance) P-C4' energy: -16.146 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -29.112 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: 5 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -315.712066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.712066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.712066 (E_RNA) where: Base-Base interactions energy: -220.579 where: short stacking energy: -83.705 Base-Backbone interact. energy: -0.056 local terms energy: -95.076914 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -20.230 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: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -311.542527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.542527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.542527 (E_RNA) where: Base-Base interactions energy: -213.476 where: short stacking energy: -94.665 Base-Backbone interact. energy: -1.020 local terms energy: -97.046956 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -15.172 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -29.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -303.474069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.474069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.474069 (E_RNA) where: Base-Base interactions energy: -217.106 where: short stacking energy: -84.896 Base-Backbone interact. energy: 0.184 local terms energy: -86.551503 where: bonds (distance) C4'-P energy: -14.998 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -17.279 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -25.910 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: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -298.832897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.832897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.832897 (E_RNA) where: Base-Base interactions energy: -205.712 where: short stacking energy: -88.227 Base-Backbone interact. energy: -0.007 local terms energy: -93.114349 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -21.149 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -26.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -292.585377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.585377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.585377 (E_RNA) where: Base-Base interactions energy: -210.133 where: short stacking energy: -84.545 Base-Backbone interact. energy: -0.345 local terms energy: -82.107733 where: bonds (distance) C4'-P energy: -11.468 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -27.520 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: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -263.841064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.841064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.841064 (E_RNA) where: Base-Base interactions energy: -184.960 where: short stacking energy: -70.779 Base-Backbone interact. energy: 0.632 local terms energy: -79.513077 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -14.186 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -16.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -224.519735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.519735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.519735 (E_RNA) where: Base-Base interactions energy: -146.127 where: short stacking energy: -59.696 Base-Backbone interact. energy: -0.261 local terms energy: -78.131556 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -17.555 flat angles C4'-P-C4' energy: -21.057 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: -8.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -103.147454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.147454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.147454 (E_RNA) where: Base-Base interactions energy: -29.675 where: short stacking energy: -27.677 Base-Backbone interact. energy: -0.611 local terms energy: -72.861482 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -20.861 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -8.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -326.604026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.604026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.604026 (E_RNA) where: Base-Base interactions energy: -233.639 where: short stacking energy: -96.187 Base-Backbone interact. energy: 0.919 local terms energy: -93.884552 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -27.940 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: 350 Temperature: 0.950000 Total energy: -326.777684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.777684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.777684 (E_RNA) where: Base-Base interactions energy: -223.421 where: short stacking energy: -88.595 Base-Backbone interact. energy: -0.001 local terms energy: -103.355073 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -27.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -314.607647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.607647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.607647 (E_RNA) where: Base-Base interactions energy: -217.134 where: short stacking energy: -96.629 Base-Backbone interact. energy: -0.100 local terms energy: -97.372882 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -27.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -316.930569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.930569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.930569 (E_RNA) where: Base-Base interactions energy: -223.011 where: short stacking energy: -86.984 Base-Backbone interact. energy: -0.311 local terms energy: -93.608905 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -16.379 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: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -306.700258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.700258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.700258 (E_RNA) where: Base-Base interactions energy: -206.499 where: short stacking energy: -91.447 Base-Backbone interact. energy: -0.225 local terms energy: -99.976782 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -20.964 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -25.076 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: 6, replica: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -294.838087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.838087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.838087 (E_RNA) where: Base-Base interactions energy: -207.589 where: short stacking energy: -84.311 Base-Backbone interact. energy: -0.001 local terms energy: -87.247652 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -11.269 tors. eta vs tors. theta energy: -20.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -292.840320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.840320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.840320 (E_RNA) where: Base-Base interactions energy: -196.713 where: short stacking energy: -74.837 Base-Backbone interact. energy: 0.436 local terms energy: -96.563301 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -23.528 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: 8, replica: 8 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -285.449380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.449380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.449380 (E_RNA) where: Base-Base interactions energy: -197.234 where: short stacking energy: -82.370 Base-Backbone interact. energy: -0.124 local terms energy: -88.091092 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -10.745 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -29.007 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: 350 Temperature: 1.300000 Total energy: -231.297497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.297497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.297497 (E_RNA) where: Base-Base interactions energy: -158.390 where: short stacking energy: -67.306 Base-Backbone interact. energy: -0.115 local terms energy: -72.792520 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -17.014 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -7.690 tors. eta vs tors. theta energy: -15.433 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: 6 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -93.983432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.983432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.983432 (E_RNA) where: Base-Base interactions energy: -33.300 where: short stacking energy: -33.091 Base-Backbone interact. energy: -0.444 local terms energy: -60.240258 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -8.908 flat angles P-C4'-P energy: -10.565 tors. eta vs tors. theta energy: -7.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -339.634787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.634787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.634787 (E_RNA) where: Base-Base interactions energy: -232.618 where: short stacking energy: -101.204 Base-Backbone interact. energy: -0.006 local terms energy: -107.011268 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -28.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -334.176981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.176981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.176981 (E_RNA) where: Base-Base interactions energy: -230.959 where: short stacking energy: -98.160 Base-Backbone interact. energy: -0.438 local terms energy: -102.780307 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -23.362 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -26.325 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: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -319.530817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.530817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.530817 (E_RNA) where: Base-Base interactions energy: -233.226 where: short stacking energy: -101.397 Base-Backbone interact. energy: -0.044 local terms energy: -86.261246 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -16.699 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -23.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -310.841557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.841557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.841557 (E_RNA) where: Base-Base interactions energy: -217.874 where: short stacking energy: -89.706 Base-Backbone interact. energy: -1.547 local terms energy: -91.420474 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -19.091 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: -22.135 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: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -294.201770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.201770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.201770 (E_RNA) where: Base-Base interactions energy: -208.666 where: short stacking energy: -81.402 Base-Backbone interact. energy: 1.193 local terms energy: -86.728851 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -17.765 flat angles C4'-P-C4' energy: -17.303 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -18.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -294.473028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.473028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.473028 (E_RNA) where: Base-Base interactions energy: -212.686 where: short stacking energy: -77.151 Base-Backbone interact. energy: -0.784 local terms energy: -81.003766 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -7.260 tors. eta vs tors. theta energy: -20.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -298.050782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.050782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.050782 (E_RNA) where: Base-Base interactions energy: -213.441 where: short stacking energy: -83.685 Base-Backbone interact. energy: -0.005 local terms energy: -84.604173 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -13.907 flat angles C4'-P-C4' energy: -17.823 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -23.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -301.618889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.618889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.618889 (E_RNA) where: Base-Base interactions energy: -219.068 where: short stacking energy: -87.686 Base-Backbone interact. energy: 3.529 local terms energy: -86.079836 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -25.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -231.005593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.005593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.005593 (E_RNA) where: Base-Base interactions energy: -152.841 where: short stacking energy: -64.995 Base-Backbone interact. energy: 0.018 local terms energy: -78.182636 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -13.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -90.640666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.640666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.640666 (E_RNA) where: Base-Base interactions energy: -34.806 where: short stacking energy: -31.788 Base-Backbone interact. energy: 0.985 local terms energy: -56.820159 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: 0.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -331.207352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.207352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.207352 (E_RNA) where: Base-Base interactions energy: -229.830 where: short stacking energy: -100.252 Base-Backbone interact. energy: -0.624 local terms energy: -100.753515 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -30.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -321.170363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.170363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.170363 (E_RNA) where: Base-Base interactions energy: -219.724 where: short stacking energy: -94.886 Base-Backbone interact. energy: -0.744 local terms energy: -100.703278 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -25.531 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: 352 Temperature: 1.000000 Total energy: -320.665172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.665172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.665172 (E_RNA) where: Base-Base interactions energy: -225.066 where: short stacking energy: -88.900 Base-Backbone interact. energy: -0.122 local terms energy: -95.477491 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -23.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -309.646568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.646568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.646568 (E_RNA) where: Base-Base interactions energy: -211.111 where: short stacking energy: -90.608 Base-Backbone interact. energy: -0.003 local terms energy: -98.533017 where: bonds (distance) C4'-P energy: -15.903 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -27.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -318.586425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.586425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.586425 (E_RNA) where: Base-Base interactions energy: -226.075 where: short stacking energy: -89.923 Base-Backbone interact. energy: -1.139 local terms energy: -91.372826 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -26.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -306.108235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.108235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.108235 (E_RNA) where: Base-Base interactions energy: -206.643 where: short stacking energy: -85.517 Base-Backbone interact. energy: -0.006 local terms energy: -99.459760 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -26.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -296.350509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.350509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.350509 (E_RNA) where: Base-Base interactions energy: -220.288 where: short stacking energy: -91.604 Base-Backbone interact. energy: -0.281 local terms energy: -75.781778 where: bonds (distance) C4'-P energy: -9.053 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -6.848 tors. eta vs tors. theta energy: -23.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -289.028722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.028722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.028722 (E_RNA) where: Base-Base interactions energy: -207.342 where: short stacking energy: -85.579 Base-Backbone interact. energy: -0.115 local terms energy: -81.572133 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -13.777 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -23.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -229.876577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.876577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.876577 (E_RNA) where: Base-Base interactions energy: -159.424 where: short stacking energy: -61.650 Base-Backbone interact. energy: -0.618 local terms energy: -69.834556 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -5.860 tors. eta vs tors. theta energy: -13.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -84.904149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.904149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.904149 (E_RNA) where: Base-Base interactions energy: -34.808 where: short stacking energy: -29.059 Base-Backbone interact. energy: -0.371 local terms energy: -49.724577 where: bonds (distance) C4'-P energy: -18.325 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -11.822 flat angles P-C4'-P energy: -1.880 tors. eta vs tors. theta energy: 1.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -335.390272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.390272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.390272 (E_RNA) where: Base-Base interactions energy: -228.500 where: short stacking energy: -99.040 Base-Backbone interact. energy: -0.580 local terms energy: -106.310707 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -28.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -324.631547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.631547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.631547 (E_RNA) where: Base-Base interactions energy: -229.522 where: short stacking energy: -93.748 Base-Backbone interact. energy: 0.103 local terms energy: -95.212115 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -25.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -322.357567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.357567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.357567 (E_RNA) where: Base-Base interactions energy: -223.019 where: short stacking energy: -99.747 Base-Backbone interact. energy: -0.709 local terms energy: -98.629462 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -27.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -314.625921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.625921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.625921 (E_RNA) where: Base-Base interactions energy: -214.206 where: short stacking energy: -93.167 Base-Backbone interact. energy: -0.012 local terms energy: -100.408639 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -17.554 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -28.901 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: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -302.292648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.292648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.292648 (E_RNA) where: Base-Base interactions energy: -217.422 where: short stacking energy: -71.753 Base-Backbone interact. energy: 0.910 local terms energy: -85.780732 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -17.028 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -19.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -300.188704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.188704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.188704 (E_RNA) where: Base-Base interactions energy: -215.413 where: short stacking energy: -88.841 Base-Backbone interact. energy: -2.371 local terms energy: -82.405237 where: bonds (distance) C4'-P energy: -10.058 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -12.009 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: -30.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -297.871290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.871290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.871290 (E_RNA) where: Base-Base interactions energy: -208.780 where: short stacking energy: -88.438 Base-Backbone interact. energy: -0.117 local terms energy: -88.974186 where: bonds (distance) C4'-P energy: -13.197 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -25.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -283.705734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.705734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.705734 (E_RNA) where: Base-Base interactions energy: -186.007 where: short stacking energy: -80.027 Base-Backbone interact. energy: -0.076 local terms energy: -97.623150 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -23.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -232.633285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.633285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.633285 (E_RNA) where: Base-Base interactions energy: -150.446 where: short stacking energy: -61.396 Base-Backbone interact. energy: 0.480 local terms energy: -82.667294 where: bonds (distance) C4'-P energy: -16.844 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -19.498 flat angles P-C4'-P energy: -8.694 tors. eta vs tors. theta energy: -21.110 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: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -96.043884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.043884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.043884 (E_RNA) where: Base-Base interactions energy: -32.671 where: short stacking energy: -32.671 Base-Backbone interact. energy: 2.179 local terms energy: -65.552410 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: 1.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -331.898600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.898600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.898600 (E_RNA) where: Base-Base interactions energy: -231.328 where: short stacking energy: -99.034 Base-Backbone interact. energy: -0.110 local terms energy: -100.461016 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -29.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -339.035983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.035983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.035983 (E_RNA) where: Base-Base interactions energy: -238.014 where: short stacking energy: -102.712 Base-Backbone interact. energy: -0.280 local terms energy: -100.742137 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -20.452 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -28.131 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: 3, replica: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -320.746207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.746207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.746207 (E_RNA) where: Base-Base interactions energy: -222.801 where: short stacking energy: -93.653 Base-Backbone interact. energy: -0.037 local terms energy: -97.908362 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -7.345 tors. eta vs tors. theta energy: -27.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -319.194695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.194695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.194695 (E_RNA) where: Base-Base interactions energy: -222.850 where: short stacking energy: -92.552 Base-Backbone interact. energy: -0.002 local terms energy: -96.342706 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -26.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -308.836529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.836529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.836529 (E_RNA) where: Base-Base interactions energy: -209.731 where: short stacking energy: -86.503 Base-Backbone interact. energy: -0.313 local terms energy: -98.793072 where: bonds (distance) C4'-P energy: -14.425 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -29.125 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: 7 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -289.608128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.608128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.608128 (E_RNA) where: Base-Base interactions energy: -201.788 where: short stacking energy: -83.044 Base-Backbone interact. energy: -0.054 local terms energy: -87.766204 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -22.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -289.810824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.810824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.810824 (E_RNA) where: Base-Base interactions energy: -200.938 where: short stacking energy: -85.154 Base-Backbone interact. energy: -0.422 local terms energy: -88.450216 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -14.211 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -25.168 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: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -283.344521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.344521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.344521 (E_RNA) where: Base-Base interactions energy: -199.332 where: short stacking energy: -75.667 Base-Backbone interact. energy: -0.299 local terms energy: -83.713294 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -13.456 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -21.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -232.432141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.432141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.432141 (E_RNA) where: Base-Base interactions energy: -156.676 where: short stacking energy: -77.523 Base-Backbone interact. energy: -0.082 local terms energy: -75.674051 where: bonds (distance) C4'-P energy: -7.935 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -19.533 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: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -94.051659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.051659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.051659 (E_RNA) where: Base-Base interactions energy: -34.080 where: short stacking energy: -28.060 Base-Backbone interact. energy: -0.520 local terms energy: -59.451698 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -9.534 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: 1 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -332.940775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.940775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.940775 (E_RNA) where: Base-Base interactions energy: -232.011 where: short stacking energy: -99.313 Base-Backbone interact. energy: -0.238 local terms energy: -100.691898 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -26.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -332.597715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.597715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.597715 (E_RNA) where: Base-Base interactions energy: -232.223 where: short stacking energy: -100.933 Base-Backbone interact. energy: -0.195 local terms energy: -100.179078 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -27.858 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: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -325.261756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.261756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.261756 (E_RNA) where: Base-Base interactions energy: -225.001 where: short stacking energy: -95.754 Base-Backbone interact. energy: 3.517 local terms energy: -103.778288 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -26.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -318.250514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.250514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.250514 (E_RNA) where: Base-Base interactions energy: -220.295 where: short stacking energy: -90.188 Base-Backbone interact. energy: -0.042 local terms energy: -97.913423 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -26.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -306.246517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.246517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.246517 (E_RNA) where: Base-Base interactions energy: -218.073 where: short stacking energy: -92.721 Base-Backbone interact. energy: -0.016 local terms energy: -88.157662 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -28.128 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: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -273.812802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.812802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.812802 (E_RNA) where: Base-Base interactions energy: -191.557 where: short stacking energy: -86.217 Base-Backbone interact. energy: 1.040 local terms energy: -83.296079 where: bonds (distance) C4'-P energy: -15.192 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -6.828 tors. eta vs tors. theta energy: -21.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -300.842867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.842867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.842867 (E_RNA) where: Base-Base interactions energy: -214.841 where: short stacking energy: -89.843 Base-Backbone interact. energy: 0.869 local terms energy: -86.870072 where: bonds (distance) C4'-P energy: -14.454 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -20.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -281.726269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.726269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.726269 (E_RNA) where: Base-Base interactions energy: -196.043 where: short stacking energy: -80.050 Base-Backbone interact. energy: 0.655 local terms energy: -86.338050 where: bonds (distance) C4'-P energy: -11.705 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -23.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -232.929039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.929039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.929039 (E_RNA) where: Base-Base interactions energy: -148.327 where: short stacking energy: -59.647 Base-Backbone interact. energy: -0.267 local terms energy: -84.335728 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -14.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -90.228867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.228867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.228867 (E_RNA) where: Base-Base interactions energy: -32.316 where: short stacking energy: -19.639 Base-Backbone interact. energy: -0.731 local terms energy: -57.181796 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -5.817 tors. eta vs tors. theta energy: -1.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -331.339468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.339468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.339468 (E_RNA) where: Base-Base interactions energy: -224.102 where: short stacking energy: -95.962 Base-Backbone interact. energy: -0.002 local terms energy: -107.235829 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -29.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -324.377240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.377240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.377240 (E_RNA) where: Base-Base interactions energy: -233.846 where: short stacking energy: -103.408 Base-Backbone interact. energy: -0.753 local terms energy: -89.778722 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -13.233 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: -26.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -322.252406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.252406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.252406 (E_RNA) where: Base-Base interactions energy: -220.254 where: short stacking energy: -96.075 Base-Backbone interact. energy: -0.004 local terms energy: -101.994089 where: bonds (distance) C4'-P energy: -13.935 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -29.617 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: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -314.973467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.973467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.973467 (E_RNA) where: Base-Base interactions energy: -221.581 where: short stacking energy: -88.098 Base-Backbone interact. energy: -0.053 local terms energy: -93.340225 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -15.280 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -26.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -305.860555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.860555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.860555 (E_RNA) where: Base-Base interactions energy: -226.854 where: short stacking energy: -91.257 Base-Backbone interact. energy: -0.323 local terms energy: -78.683576 where: bonds (distance) C4'-P energy: -8.792 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -13.713 tors. eta vs tors. theta energy: -21.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -297.810850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.810850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.810850 (E_RNA) where: Base-Base interactions energy: -206.574 where: short stacking energy: -87.504 Base-Backbone interact. energy: -0.061 local terms energy: -91.175962 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -21.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -299.229614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.229614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.229614 (E_RNA) where: Base-Base interactions energy: -211.689 where: short stacking energy: -86.639 Base-Backbone interact. energy: -0.306 local terms energy: -87.234120 where: bonds (distance) C4'-P energy: -11.464 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -24.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -283.558650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.558650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.558650 (E_RNA) where: Base-Base interactions energy: -191.122 where: short stacking energy: -77.692 Base-Backbone interact. energy: -0.397 local terms energy: -92.039786 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -24.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -230.435940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.435940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.435940 (E_RNA) where: Base-Base interactions energy: -178.974 where: short stacking energy: -65.663 Base-Backbone interact. energy: 0.445 local terms energy: -51.906885 where: bonds (distance) C4'-P energy: -12.961 bonds (distance) P-C4' energy: -9.126 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -3.581 tors. eta vs tors. theta energy: -10.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -96.586416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.586416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.586416 (E_RNA) where: Base-Base interactions energy: -40.044 where: short stacking energy: -33.512 Base-Backbone interact. energy: 0.521 local terms energy: -57.063173 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -14.164 flat angles C4'-P-C4' energy: -14.781 flat angles P-C4'-P energy: -5.661 tors. eta vs tors. theta energy: -2.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -330.331217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.331217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.331217 (E_RNA) where: Base-Base interactions energy: -228.229 where: short stacking energy: -98.732 Base-Backbone interact. energy: -0.257 local terms energy: -101.845578 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -27.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -328.635470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.635470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.635470 (E_RNA) where: Base-Base interactions energy: -223.129 where: short stacking energy: -89.369 Base-Backbone interact. energy: 1.934 local terms energy: -107.439727 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -25.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -324.183109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.183109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.183109 (E_RNA) where: Base-Base interactions energy: -218.693 where: short stacking energy: -93.196 Base-Backbone interact. energy: -0.051 local terms energy: -105.439237 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -30.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -312.277616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.277616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.277616 (E_RNA) where: Base-Base interactions energy: -216.861 where: short stacking energy: -87.619 Base-Backbone interact. energy: -0.023 local terms energy: -95.393489 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -16.582 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -15.792 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: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -303.722614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.722614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.722614 (E_RNA) where: Base-Base interactions energy: -218.188 where: short stacking energy: -84.065 Base-Backbone interact. energy: -0.012 local terms energy: -85.522827 where: bonds (distance) C4'-P energy: -15.157 bonds (distance) P-C4' energy: -14.889 flat angles C4'-P-C4' energy: -18.497 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -24.612 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: 357 Temperature: 1.150000 Total energy: -302.587110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.587110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.587110 (E_RNA) where: Base-Base interactions energy: -209.096 where: short stacking energy: -89.732 Base-Backbone interact. energy: -0.001 local terms energy: -93.490010 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -26.081 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: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -293.058218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.058218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.058218 (E_RNA) where: Base-Base interactions energy: -206.475 where: short stacking energy: -84.899 Base-Backbone interact. energy: -0.029 local terms energy: -86.554393 where: bonds (distance) C4'-P energy: -15.958 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -22.436 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: 8, replica: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -233.198312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.198312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.198312 (E_RNA) where: Base-Base interactions energy: -149.851 where: short stacking energy: -62.855 Base-Backbone interact. energy: -0.048 local terms energy: -83.299987 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -17.901 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -13.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -282.837453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.837453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.837453 (E_RNA) where: Base-Base interactions energy: -192.251 where: short stacking energy: -77.442 Base-Backbone interact. energy: -0.162 local terms energy: -90.424457 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -24.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -105.305436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.305436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.305436 (E_RNA) where: Base-Base interactions energy: -43.051 where: short stacking energy: -42.827 Base-Backbone interact. energy: 0.740 local terms energy: -62.994679 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -12.803 flat angles P-C4'-P energy: -6.802 tors. eta vs tors. theta energy: -7.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -334.894664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.894664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.894664 (E_RNA) where: Base-Base interactions energy: -230.677 where: short stacking energy: -96.765 Base-Backbone interact. energy: -0.327 local terms energy: -103.891150 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -28.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -325.757193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.757193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.757193 (E_RNA) where: Base-Base interactions energy: -235.535 where: short stacking energy: -100.583 Base-Backbone interact. energy: -0.005 local terms energy: -90.217420 where: bonds (distance) C4'-P energy: -9.363 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -12.199 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: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -331.330001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.330001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.330001 (E_RNA) where: Base-Base interactions energy: -235.310 where: short stacking energy: -101.456 Base-Backbone interact. energy: -0.001 local terms energy: -96.019399 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -14.953 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -30.140 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: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -314.952164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.952164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.952164 (E_RNA) where: Base-Base interactions energy: -223.031 where: short stacking energy: -88.235 Base-Backbone interact. energy: -0.309 local terms energy: -91.612828 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -22.250 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -22.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -319.156607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.156607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.156607 (E_RNA) where: Base-Base interactions energy: -227.195 where: short stacking energy: -98.761 Base-Backbone interact. energy: 1.321 local terms energy: -93.282188 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -24.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -305.386206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.386206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.386206 (E_RNA) where: Base-Base interactions energy: -217.015 where: short stacking energy: -86.964 Base-Backbone interact. energy: 1.024 local terms energy: -89.395056 where: bonds (distance) C4'-P energy: -11.806 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -8.499 tors. eta vs tors. theta energy: -27.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -246.114115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.114115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.114115 (E_RNA) where: Base-Base interactions energy: -170.972 where: short stacking energy: -67.507 Base-Backbone interact. energy: -0.348 local terms energy: -74.794918 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -16.870 flat angles C4'-P-C4' energy: -10.232 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -12.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -284.689713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.689713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.689713 (E_RNA) where: Base-Base interactions energy: -193.694 where: short stacking energy: -76.142 Base-Backbone interact. energy: -0.002 local terms energy: -90.994007 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -26.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -278.627055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.627055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.627055 (E_RNA) where: Base-Base interactions energy: -192.958 where: short stacking energy: -74.496 Base-Backbone interact. energy: -0.182 local terms energy: -85.487824 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -20.874 flat angles P-C4'-P energy: -8.066 tors. eta vs tors. theta energy: -22.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -94.846729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.846729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.846729 (E_RNA) where: Base-Base interactions energy: -29.226 where: short stacking energy: -24.648 Base-Backbone interact. energy: -0.583 local terms energy: -65.037755 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -18.399 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -11.948 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: 9 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -333.336362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.336362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.336362 (E_RNA) where: Base-Base interactions energy: -229.770 where: short stacking energy: -100.195 Base-Backbone interact. energy: -0.003 local terms energy: -103.562418 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -13.798 tors. eta vs tors. theta energy: -27.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -323.107259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.107259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.107259 (E_RNA) where: Base-Base interactions energy: -224.335 where: short stacking energy: -89.984 Base-Backbone interact. energy: -0.620 local terms energy: -98.152415 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -28.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -322.589989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.589989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.589989 (E_RNA) where: Base-Base interactions energy: -234.037 where: short stacking energy: -100.396 Base-Backbone interact. energy: -0.083 local terms energy: -88.469948 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -25.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -307.938408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.938408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.938408 (E_RNA) where: Base-Base interactions energy: -216.537 where: short stacking energy: -88.706 Base-Backbone interact. energy: 1.409 local terms energy: -92.811165 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -24.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -311.353335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.353335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.353335 (E_RNA) where: Base-Base interactions energy: -214.857 where: short stacking energy: -89.842 Base-Backbone interact. energy: -0.842 local terms energy: -95.654647 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -9.099 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: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -304.769540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.769540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.769540 (E_RNA) where: Base-Base interactions energy: -207.787 where: short stacking energy: -86.475 Base-Backbone interact. energy: -0.248 local terms energy: -96.734719 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -25.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -244.618536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.618536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.618536 (E_RNA) where: Base-Base interactions energy: -167.148 where: short stacking energy: -70.144 Base-Backbone interact. energy: -0.484 local terms energy: -76.986373 where: bonds (distance) C4'-P energy: -15.246 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -16.223 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: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -301.699235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.699235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.699235 (E_RNA) where: Base-Base interactions energy: -214.405 where: short stacking energy: -84.881 Base-Backbone interact. energy: -0.009 local terms energy: -87.284790 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -23.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -262.089537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.089537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.089537 (E_RNA) where: Base-Base interactions energy: -191.236 where: short stacking energy: -71.647 Base-Backbone interact. energy: -0.180 local terms energy: -70.673480 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -12.528 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -15.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -91.703690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.703690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.703690 (E_RNA) where: Base-Base interactions energy: -35.023 where: short stacking energy: -35.023 Base-Backbone interact. energy: -0.122 local terms energy: -56.558846 where: bonds (distance) C4'-P energy: -13.997 bonds (distance) P-C4' energy: -10.896 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -7.583 tors. eta vs tors. theta energy: -6.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -333.127623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.127623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.127623 (E_RNA) where: Base-Base interactions energy: -237.244 where: short stacking energy: -101.563 Base-Backbone interact. energy: 0.326 local terms energy: -96.209252 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -27.634 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: 2, replica: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -331.377477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.377477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.377477 (E_RNA) where: Base-Base interactions energy: -230.994 where: short stacking energy: -103.100 Base-Backbone interact. energy: -0.027 local terms energy: -100.357203 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -27.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -316.806985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.806985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.806985 (E_RNA) where: Base-Base interactions energy: -220.261 where: short stacking energy: -95.268 Base-Backbone interact. energy: -0.019 local terms energy: -96.527598 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -26.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -318.274450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.274450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.274450 (E_RNA) where: Base-Base interactions energy: -222.134 where: short stacking energy: -93.869 Base-Backbone interact. energy: -0.004 local terms energy: -96.136520 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -13.709 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -28.676 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: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -304.228886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.228886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.228886 (E_RNA) where: Base-Base interactions energy: -206.151 where: short stacking energy: -88.662 Base-Backbone interact. energy: -0.051 local terms energy: -98.027369 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -30.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -303.937898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.937898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.937898 (E_RNA) where: Base-Base interactions energy: -206.685 where: short stacking energy: -92.967 Base-Backbone interact. energy: -0.034 local terms energy: -97.219215 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -29.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -286.834205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.834205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.834205 (E_RNA) where: Base-Base interactions energy: -203.269 where: short stacking energy: -77.154 Base-Backbone interact. energy: -0.736 local terms energy: -82.829045 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -11.513 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -19.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -239.869512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.869512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.869512 (E_RNA) where: Base-Base interactions energy: -168.251 where: short stacking energy: -66.554 Base-Backbone interact. energy: 0.114 local terms energy: -71.732741 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -9.756 flat angles C4'-P-C4' energy: -12.346 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -19.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -283.196366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.196366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.196366 (E_RNA) where: Base-Base interactions energy: -203.285 where: short stacking energy: -84.676 Base-Backbone interact. energy: -0.146 local terms energy: -79.766001 where: bonds (distance) C4'-P energy: -12.497 bonds (distance) P-C4' energy: -11.692 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -21.918 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: 6 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -96.559593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.559593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.559593 (E_RNA) where: Base-Base interactions energy: -35.610 where: short stacking energy: -35.506 Base-Backbone interact. energy: -0.007 local terms energy: -60.942130 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -12.728 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -4.342 tors. eta vs tors. theta energy: -6.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -328.313853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.313853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.313853 (E_RNA) where: Base-Base interactions energy: -230.831 where: short stacking energy: -94.330 Base-Backbone interact. energy: -0.100 local terms energy: -97.383415 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -27.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -328.806506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.806506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.806506 (E_RNA) where: Base-Base interactions energy: -227.394 where: short stacking energy: -87.839 Base-Backbone interact. energy: -0.035 local terms energy: -101.378184 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -25.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -320.900287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.900287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.900287 (E_RNA) where: Base-Base interactions energy: -228.422 where: short stacking energy: -94.855 Base-Backbone interact. energy: -0.001 local terms energy: -92.477451 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -12.351 tors. eta vs tors. theta energy: -25.912 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: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -313.543008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.543008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.543008 (E_RNA) where: Base-Base interactions energy: -223.802 where: short stacking energy: -85.632 Base-Backbone interact. energy: 0.235 local terms energy: -89.976115 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -21.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -305.182621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.182621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.182621 (E_RNA) where: Base-Base interactions energy: -220.766 where: short stacking energy: -90.844 Base-Backbone interact. energy: -0.142 local terms energy: -84.274470 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -13.617 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -26.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -308.638039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.638039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.638039 (E_RNA) where: Base-Base interactions energy: -211.571 where: short stacking energy: -91.760 Base-Backbone interact. energy: -0.298 local terms energy: -96.768678 where: bonds (distance) C4'-P energy: -9.905 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -27.291 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: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -281.299991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.299991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.299991 (E_RNA) where: Base-Base interactions energy: -204.778 where: short stacking energy: -80.236 Base-Backbone interact. energy: -1.211 local terms energy: -75.311218 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -4.497 tors. eta vs tors. theta energy: -21.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -287.549388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.549388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.549388 (E_RNA) where: Base-Base interactions energy: -198.154 where: short stacking energy: -70.215 Base-Backbone interact. energy: -0.773 local terms energy: -88.622117 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -17.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -223.833897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.833897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.833897 (E_RNA) where: Base-Base interactions energy: -151.596 where: short stacking energy: -63.833 Base-Backbone interact. energy: -0.828 local terms energy: -71.410099 where: bonds (distance) C4'-P energy: -17.429 bonds (distance) P-C4' energy: -15.668 flat angles C4'-P-C4' energy: -14.073 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -12.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -95.134186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.134186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.134186 (E_RNA) where: Base-Base interactions energy: -47.807 where: short stacking energy: -31.777 Base-Backbone interact. energy: -0.572 local terms energy: -46.755205 where: bonds (distance) C4'-P energy: -12.135 bonds (distance) P-C4' energy: -13.891 flat angles C4'-P-C4' energy: -12.340 flat angles P-C4'-P energy: -7.881 tors. eta vs tors. theta energy: -0.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -338.592198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.592198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.592198 (E_RNA) where: Base-Base interactions energy: -232.532 where: short stacking energy: -99.151 Base-Backbone interact. energy: -0.866 local terms energy: -105.193841 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -24.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -324.265129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.265129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.265129 (E_RNA) where: Base-Base interactions energy: -223.624 where: short stacking energy: -97.432 Base-Backbone interact. energy: -0.001 local terms energy: -100.640345 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -29.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -328.077114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.077114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.077114 (E_RNA) where: Base-Base interactions energy: -230.727 where: short stacking energy: -90.904 Base-Backbone interact. energy: -0.225 local terms energy: -97.124925 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -23.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -319.883734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.883734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.883734 (E_RNA) where: Base-Base interactions energy: -221.065 where: short stacking energy: -94.310 Base-Backbone interact. energy: 0.165 local terms energy: -98.983967 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -27.337 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: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -309.694237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.694237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.694237 (E_RNA) where: Base-Base interactions energy: -209.312 where: short stacking energy: -87.356 Base-Backbone interact. energy: -0.141 local terms energy: -100.241460 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -27.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -292.875182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.875182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.875182 (E_RNA) where: Base-Base interactions energy: -215.594 where: short stacking energy: -95.165 Base-Backbone interact. energy: -0.001 local terms energy: -77.279692 where: bonds (distance) C4'-P energy: -5.930 bonds (distance) P-C4' energy: -13.793 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -27.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -304.122061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.122061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.122061 (E_RNA) where: Base-Base interactions energy: -209.993 where: short stacking energy: -89.815 Base-Backbone interact. energy: 0.442 local terms energy: -94.571215 where: bonds (distance) C4'-P energy: -15.988 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -25.167 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: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -261.723667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.723667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.723667 (E_RNA) where: Base-Base interactions energy: -183.036 where: short stacking energy: -75.633 Base-Backbone interact. energy: -0.522 local terms energy: -78.165547 where: bonds (distance) C4'-P energy: -9.275 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -16.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -250.887365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.887365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.887365 (E_RNA) where: Base-Base interactions energy: -171.336 where: short stacking energy: -71.213 Base-Backbone interact. energy: -0.111 local terms energy: -79.440459 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -19.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -96.560221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.560221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.560221 (E_RNA) where: Base-Base interactions energy: -39.206 where: short stacking energy: -31.254 Base-Backbone interact. energy: 0.308 local terms energy: -57.661977 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -13.300 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -4.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -329.878606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.878606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.878606 (E_RNA) where: Base-Base interactions energy: -225.493 where: short stacking energy: -99.014 Base-Backbone interact. energy: -0.631 local terms energy: -103.754439 where: bonds (distance) C4'-P energy: -17.468 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -27.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -333.275867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.275867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.275867 (E_RNA) where: Base-Base interactions energy: -234.098 where: short stacking energy: -93.280 Base-Backbone interact. energy: -0.279 local terms energy: -98.899594 where: bonds (distance) C4'-P energy: -17.338 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -26.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -321.274874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.274874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.274874 (E_RNA) where: Base-Base interactions energy: -227.392 where: short stacking energy: -97.832 Base-Backbone interact. energy: -0.010 local terms energy: -93.872139 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -24.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -309.787850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.787850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.787850 (E_RNA) where: Base-Base interactions energy: -211.556 where: short stacking energy: -86.446 Base-Backbone interact. energy: -0.003 local terms energy: -98.228074 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -26.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -303.406241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.406241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.406241 (E_RNA) where: Base-Base interactions energy: -214.616 where: short stacking energy: -99.103 Base-Backbone interact. energy: -0.013 local terms energy: -88.776743 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -14.249 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -30.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -285.894469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.894469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.894469 (E_RNA) where: Base-Base interactions energy: -196.973 where: short stacking energy: -85.316 Base-Backbone interact. energy: -0.031 local terms energy: -88.890648 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -22.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -291.947360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.947360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.947360 (E_RNA) where: Base-Base interactions energy: -217.982 where: short stacking energy: -88.048 Base-Backbone interact. energy: 0.388 local terms energy: -74.354024 where: bonds (distance) C4'-P energy: -5.626 bonds (distance) P-C4' energy: -11.786 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -24.622 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: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -274.577140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.577140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.577140 (E_RNA) where: Base-Base interactions energy: -186.331 where: short stacking energy: -71.384 Base-Backbone interact. energy: -0.261 local terms energy: -87.985065 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -18.834 flat angles C4'-P-C4' energy: -17.126 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -18.215 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: 363 Temperature: 1.300000 Total energy: -191.844120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.844120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.844120 (E_RNA) where: Base-Base interactions energy: -117.469 where: short stacking energy: -53.160 Base-Backbone interact. energy: -0.178 local terms energy: -74.197118 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -8.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -86.701375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.701375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.701375 (E_RNA) where: Base-Base interactions energy: -41.983 where: short stacking energy: -31.554 Base-Backbone interact. energy: -0.584 local terms energy: -44.134463 where: bonds (distance) C4'-P energy: -13.187 bonds (distance) P-C4' energy: -12.800 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: 1.555 tors. eta vs tors. theta energy: -4.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -326.457861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.457861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.457861 (E_RNA) where: Base-Base interactions energy: -229.202 where: short stacking energy: -98.022 Base-Backbone interact. energy: -0.001 local terms energy: -97.254939 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -12.570 tors. eta vs tors. theta energy: -27.764 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: 7 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -325.738351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.738351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.738351 (E_RNA) where: Base-Base interactions energy: -222.147 where: short stacking energy: -95.950 Base-Backbone interact. energy: -0.005 local terms energy: -103.585941 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -18.881 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -27.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -314.190769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.190769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.190769 (E_RNA) where: Base-Base interactions energy: -218.576 where: short stacking energy: -89.326 Base-Backbone interact. energy: -0.187 local terms energy: -95.427730 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -13.418 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -22.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -313.507238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.507238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.507238 (E_RNA) where: Base-Base interactions energy: -221.995 where: short stacking energy: -89.617 Base-Backbone interact. energy: -0.517 local terms energy: -90.995239 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -26.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -312.887970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.887970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.887970 (E_RNA) where: Base-Base interactions energy: -217.535 where: short stacking energy: -89.681 Base-Backbone interact. energy: -0.008 local terms energy: -95.344917 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -27.938 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: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -293.018707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.018707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.018707 (E_RNA) where: Base-Base interactions energy: -207.581 where: short stacking energy: -89.691 Base-Backbone interact. energy: -0.000 local terms energy: -85.437388 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -11.710 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -26.728 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: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -285.666981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.666981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.666981 (E_RNA) where: Base-Base interactions energy: -198.144 where: short stacking energy: -83.990 Base-Backbone interact. energy: -0.726 local terms energy: -86.797138 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -19.039 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -21.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -273.140097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.140097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.140097 (E_RNA) where: Base-Base interactions energy: -185.918 where: short stacking energy: -75.584 Base-Backbone interact. energy: -0.370 local terms energy: -86.851457 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -19.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -192.749754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.749754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.749754 (E_RNA) where: Base-Base interactions energy: -128.074 where: short stacking energy: -50.408 Base-Backbone interact. energy: -0.438 local terms energy: -64.237965 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -16.898 flat angles C4'-P-C4' energy: -13.588 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -3.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -93.091603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.091603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.091603 (E_RNA) where: Base-Base interactions energy: -23.649 where: short stacking energy: -23.749 Base-Backbone interact. energy: -0.042 local terms energy: -69.400730 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -13.089 flat angles P-C4'-P energy: -9.721 tors. eta vs tors. theta energy: -5.493 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: 365 Temperature: 0.900000 Total energy: -324.590888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.590888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.590888 (E_RNA) where: Base-Base interactions energy: -226.063 where: short stacking energy: -102.970 Base-Backbone interact. energy: -0.005 local terms energy: -98.522455 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -19.877 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -26.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -322.705841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.705841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.705841 (E_RNA) where: Base-Base interactions energy: -225.948 where: short stacking energy: -85.841 Base-Backbone interact. energy: -0.120 local terms energy: -96.637549 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -23.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -324.480805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.480805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.480805 (E_RNA) where: Base-Base interactions energy: -223.782 where: short stacking energy: -99.262 Base-Backbone interact. energy: -0.126 local terms energy: -100.572278 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -16.708 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -28.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -312.440366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.440366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.440366 (E_RNA) where: Base-Base interactions energy: -212.307 where: short stacking energy: -89.244 Base-Backbone interact. energy: -0.063 local terms energy: -100.070413 where: bonds (distance) C4'-P energy: -15.583 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -26.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -314.227715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.227715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.227715 (E_RNA) where: Base-Base interactions energy: -224.528 where: short stacking energy: -93.585 Base-Backbone interact. energy: -0.042 local terms energy: -89.658061 where: bonds (distance) C4'-P energy: -11.718 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -15.797 tors. eta vs tors. theta energy: -24.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -295.174392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.174392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.174392 (E_RNA) where: Base-Base interactions energy: -208.306 where: short stacking energy: -90.802 Base-Backbone interact. energy: -0.099 local terms energy: -86.769783 where: bonds (distance) C4'-P energy: -12.185 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -24.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -279.720316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.720316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.720316 (E_RNA) where: Base-Base interactions energy: -203.281 where: short stacking energy: -77.163 Base-Backbone interact. energy: -0.375 local terms energy: -76.064414 where: bonds (distance) C4'-P energy: -12.809 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -20.571 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -17.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -287.340068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.340068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.340068 (E_RNA) where: Base-Base interactions energy: -200.781 where: short stacking energy: -86.102 Base-Backbone interact. energy: -0.187 local terms energy: -86.371902 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -23.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -206.797806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.797806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.797806 (E_RNA) where: Base-Base interactions energy: -142.493 where: short stacking energy: -59.661 Base-Backbone interact. energy: -0.589 local terms energy: -63.715267 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -12.151 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -9.949 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: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -94.702212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.702212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.702212 (E_RNA) where: Base-Base interactions energy: -31.097 where: short stacking energy: -29.063 Base-Backbone interact. energy: -0.113 local terms energy: -63.491961 where: bonds (distance) C4'-P energy: -8.728 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -6.228 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: 1, replica: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -336.295749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.295749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.295749 (E_RNA) where: Base-Base interactions energy: -233.424 where: short stacking energy: -91.070 Base-Backbone interact. energy: -0.606 local terms energy: -102.266152 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -25.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -327.476137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.476137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.476137 (E_RNA) where: Base-Base interactions energy: -226.891 where: short stacking energy: -94.338 Base-Backbone interact. energy: -0.006 local terms energy: -100.579082 where: bonds (distance) C4'-P energy: -15.137 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -28.476 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: 366 Temperature: 1.000000 Total energy: -310.501365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.501365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.501365 (E_RNA) where: Base-Base interactions energy: -216.086 where: short stacking energy: -92.147 Base-Backbone interact. energy: -0.775 local terms energy: -93.640890 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -24.910 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: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -326.882199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.882199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.882199 (E_RNA) where: Base-Base interactions energy: -234.450 where: short stacking energy: -101.470 Base-Backbone interact. energy: -0.157 local terms energy: -92.274892 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -14.869 flat angles C4'-P-C4' energy: -18.444 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -28.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -315.254968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.254968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.254968 (E_RNA) where: Base-Base interactions energy: -220.293 where: short stacking energy: -92.120 Base-Backbone interact. energy: -0.019 local terms energy: -94.942596 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -27.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -307.001532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.001532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.001532 (E_RNA) where: Base-Base interactions energy: -211.367 where: short stacking energy: -94.619 Base-Backbone interact. energy: -0.001 local terms energy: -95.633550 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -29.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -291.593479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.593479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.593479 (E_RNA) where: Base-Base interactions energy: -204.824 where: short stacking energy: -76.094 Base-Backbone interact. energy: -0.169 local terms energy: -86.599966 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -17.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -284.008615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.008615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.008615 (E_RNA) where: Base-Base interactions energy: -211.015 where: short stacking energy: -83.311 Base-Backbone interact. energy: -0.048 local terms energy: -72.945743 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -13.012 flat angles P-C4'-P energy: -7.496 tors. eta vs tors. theta energy: -21.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -254.044181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.044181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.044181 (E_RNA) where: Base-Base interactions energy: -184.779 where: short stacking energy: -70.228 Base-Backbone interact. energy: -0.396 local terms energy: -68.869581 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -13.558 flat angles C4'-P-C4' energy: -14.905 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -13.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -118.540629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.540629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.540629 (E_RNA) where: Base-Base interactions energy: -55.758 where: short stacking energy: -38.977 Base-Backbone interact. energy: 1.583 local terms energy: -64.366279 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -4.299 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: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -341.915351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.915351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.915351 (E_RNA) where: Base-Base interactions energy: -236.144 where: short stacking energy: -94.886 Base-Backbone interact. energy: -0.286 local terms energy: -105.485602 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -24.683 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: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -329.114033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.114033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.114033 (E_RNA) where: Base-Base interactions energy: -229.519 where: short stacking energy: -96.883 Base-Backbone interact. energy: -0.001 local terms energy: -99.593951 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -26.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -325.281092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.281092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.281092 (E_RNA) where: Base-Base interactions energy: -227.055 where: short stacking energy: -95.285 Base-Backbone interact. energy: -0.007 local terms energy: -98.219660 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -18.781 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -27.944 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: 1 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -315.271191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.271191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.271191 (E_RNA) where: Base-Base interactions energy: -219.799 where: short stacking energy: -92.973 Base-Backbone interact. energy: -0.051 local terms energy: -95.421872 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -23.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -325.490872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.490872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.490872 (E_RNA) where: Base-Base interactions energy: -220.045 where: short stacking energy: -97.815 Base-Backbone interact. energy: 0.878 local terms energy: -106.324084 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -16.888 tors. eta vs tors. theta energy: -27.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -301.983468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.983468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.983468 (E_RNA) where: Base-Base interactions energy: -205.591 where: short stacking energy: -84.237 Base-Backbone interact. energy: -0.104 local terms energy: -96.288527 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -21.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -298.874387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.874387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.874387 (E_RNA) where: Base-Base interactions energy: -212.629 where: short stacking energy: -89.273 Base-Backbone interact. energy: -0.019 local terms energy: -86.226854 where: bonds (distance) C4'-P energy: -13.857 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -23.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -289.257459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.257459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.257459 (E_RNA) where: Base-Base interactions energy: -201.132 where: short stacking energy: -83.119 Base-Backbone interact. energy: -0.776 local terms energy: -87.349157 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -17.629 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -23.039 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: 2 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -276.567176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.567176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.567176 (E_RNA) where: Base-Base interactions energy: -199.827 where: short stacking energy: -78.568 Base-Backbone interact. energy: -0.029 local terms energy: -76.711417 where: bonds (distance) C4'-P energy: -15.296 bonds (distance) P-C4' energy: -9.986 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -21.294 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: 6 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -155.818085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.818085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.818085 (E_RNA) where: Base-Base interactions energy: -84.654 where: short stacking energy: -62.110 Base-Backbone interact. energy: -1.518 local terms energy: -69.646261 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -1.653 tors. eta vs tors. theta energy: -17.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -329.685535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.685535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.685535 (E_RNA) where: Base-Base interactions energy: -228.202 where: short stacking energy: -97.455 Base-Backbone interact. energy: -0.125 local terms energy: -101.358008 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -18.612 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -30.287 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: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -328.009748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.009748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.009748 (E_RNA) where: Base-Base interactions energy: -232.969 where: short stacking energy: -86.347 Base-Backbone interact. energy: 0.163 local terms energy: -95.202853 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -22.660 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: 1 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -326.637599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.637599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.637599 (E_RNA) where: Base-Base interactions energy: -233.104 where: short stacking energy: -98.850 Base-Backbone interact. energy: -0.002 local terms energy: -93.532040 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -14.985 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -26.131 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: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -317.272602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.272602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.272602 (E_RNA) where: Base-Base interactions energy: -219.205 where: short stacking energy: -95.018 Base-Backbone interact. energy: -0.041 local terms energy: -98.026364 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -27.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -313.371083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.371083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.371083 (E_RNA) where: Base-Base interactions energy: -226.213 where: short stacking energy: -98.200 Base-Backbone interact. energy: -0.229 local terms energy: -86.929516 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -14.068 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -10.446 tors. eta vs tors. theta energy: -24.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -305.094779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.094779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.094779 (E_RNA) where: Base-Base interactions energy: -210.160 where: short stacking energy: -85.193 Base-Backbone interact. energy: 0.896 local terms energy: -95.830725 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -28.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -293.858376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.858376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.858376 (E_RNA) where: Base-Base interactions energy: -207.744 where: short stacking energy: -78.957 Base-Backbone interact. energy: -0.110 local terms energy: -86.004416 where: bonds (distance) C4'-P energy: -12.355 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -15.995 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -27.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -281.844531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.844531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.844531 (E_RNA) where: Base-Base interactions energy: -200.627 where: short stacking energy: -81.264 Base-Backbone interact. energy: -0.961 local terms energy: -80.256099 where: bonds (distance) C4'-P energy: -15.412 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -13.319 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -22.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -274.312088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.312088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.312088 (E_RNA) where: Base-Base interactions energy: -199.005 where: short stacking energy: -74.304 Base-Backbone interact. energy: -0.252 local terms energy: -75.054581 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -10.770 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -18.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -94.949700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.949700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.949700 (E_RNA) where: Base-Base interactions energy: -37.537 where: short stacking energy: -31.393 Base-Backbone interact. energy: 0.314 local terms energy: -57.726479 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -20.508 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: 1.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -325.402964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.402964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.402964 (E_RNA) where: Base-Base interactions energy: -222.478 where: short stacking energy: -97.035 Base-Backbone interact. energy: -0.005 local terms energy: -102.920400 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -29.020 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: 2, replica: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -323.707987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.707987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.707987 (E_RNA) where: Base-Base interactions energy: -234.095 where: short stacking energy: -98.388 Base-Backbone interact. energy: -0.002 local terms energy: -89.610839 where: bonds (distance) C4'-P energy: -14.676 bonds (distance) P-C4' energy: -11.577 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -27.231 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: 3 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -320.701595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.701595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.701595 (E_RNA) where: Base-Base interactions energy: -228.629 where: short stacking energy: -84.124 Base-Backbone interact. energy: -0.133 local terms energy: -91.939932 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -22.341 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: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -306.885658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.885658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.885658 (E_RNA) where: Base-Base interactions energy: -218.787 where: short stacking energy: -89.999 Base-Backbone interact. energy: -0.115 local terms energy: -87.983472 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -21.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -305.884813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.884813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.884813 (E_RNA) where: Base-Base interactions energy: -220.877 where: short stacking energy: -92.075 Base-Backbone interact. energy: -0.197 local terms energy: -84.811198 where: bonds (distance) C4'-P energy: -10.388 bonds (distance) P-C4' energy: -11.492 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -28.192 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: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -306.817173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.817173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.817173 (E_RNA) where: Base-Base interactions energy: -217.166 where: short stacking energy: -90.352 Base-Backbone interact. energy: -0.008 local terms energy: -89.643372 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -20.569 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -23.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -294.789679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.789679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.789679 (E_RNA) where: Base-Base interactions energy: -204.635 where: short stacking energy: -90.022 Base-Backbone interact. energy: -0.006 local terms energy: -90.148362 where: bonds (distance) C4'-P energy: -12.903 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -28.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -299.330686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.330686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.330686 (E_RNA) where: Base-Base interactions energy: -212.727 where: short stacking energy: -85.727 Base-Backbone interact. energy: -0.050 local terms energy: -86.554128 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -17.149 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -23.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -260.142601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.142601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.142601 (E_RNA) where: Base-Base interactions energy: -181.599 where: short stacking energy: -68.053 Base-Backbone interact. energy: -0.672 local terms energy: -77.871750 where: bonds (distance) C4'-P energy: -8.850 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -18.240 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: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -92.430490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.430490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.430490 (E_RNA) where: Base-Base interactions energy: -40.769 where: short stacking energy: -25.521 Base-Backbone interact. energy: 1.840 local terms energy: -53.501300 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -9.886 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: 1.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -336.123268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.123268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.123268 (E_RNA) where: Base-Base interactions energy: -231.670 where: short stacking energy: -93.330 Base-Backbone interact. energy: -0.040 local terms energy: -104.413570 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -28.161 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: 370 Temperature: 0.950000 Total energy: -330.190709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.190709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.190709 (E_RNA) where: Base-Base interactions energy: -232.957 where: short stacking energy: -96.601 Base-Backbone interact. energy: 0.171 local terms energy: -97.404073 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -25.884 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: 3, replica: 3 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -315.743156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.743156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.743156 (E_RNA) where: Base-Base interactions energy: -223.229 where: short stacking energy: -92.086 Base-Backbone interact. energy: -0.098 local terms energy: -92.415900 where: bonds (distance) C4'-P energy: -16.352 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -18.155 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -26.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -307.365169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.365169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.365169 (E_RNA) where: Base-Base interactions energy: -213.974 where: short stacking energy: -91.144 Base-Backbone interact. energy: -0.097 local terms energy: -93.294061 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -22.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -315.495421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.495421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.495421 (E_RNA) where: Base-Base interactions energy: -227.402 where: short stacking energy: -102.076 Base-Backbone interact. energy: -0.224 local terms energy: -87.869374 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -25.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -299.252373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.252373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.252373 (E_RNA) where: Base-Base interactions energy: -214.911 where: short stacking energy: -90.703 Base-Backbone interact. energy: -0.026 local terms energy: -84.314655 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -13.112 flat angles C4'-P-C4' energy: -11.369 flat angles P-C4'-P energy: -15.275 tors. eta vs tors. theta energy: -27.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -287.412521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.412521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.412521 (E_RNA) where: Base-Base interactions energy: -198.668 where: short stacking energy: -85.094 Base-Backbone interact. energy: -0.875 local terms energy: -87.869250 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -15.911 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -25.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -290.780940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.780940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.780940 (E_RNA) where: Base-Base interactions energy: -201.536 where: short stacking energy: -76.944 Base-Backbone interact. energy: -1.164 local terms energy: -88.080745 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -15.054 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -24.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -232.117387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.117387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.117387 (E_RNA) where: Base-Base interactions energy: -154.809 where: short stacking energy: -62.388 Base-Backbone interact. energy: -1.128 local terms energy: -76.180327 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -15.047 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: 6 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -97.879525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.879525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.879525 (E_RNA) where: Base-Base interactions energy: -35.786 where: short stacking energy: -35.786 Base-Backbone interact. energy: -0.089 local terms energy: -62.004942 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -4.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -333.175411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.175411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.175411 (E_RNA) where: Base-Base interactions energy: -240.665 where: short stacking energy: -87.327 Base-Backbone interact. energy: -1.216 local terms energy: -91.294871 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -25.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -329.911741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.911741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.911741 (E_RNA) where: Base-Base interactions energy: -233.851 where: short stacking energy: -94.384 Base-Backbone interact. energy: -0.024 local terms energy: -96.037400 where: bonds (distance) C4'-P energy: -18.507 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -27.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -320.740501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.740501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.740501 (E_RNA) where: Base-Base interactions energy: -223.207 where: short stacking energy: -103.103 Base-Backbone interact. energy: -0.089 local terms energy: -97.444413 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -14.990 tors. eta vs tors. theta energy: -30.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -307.332986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.332986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.332986 (E_RNA) where: Base-Base interactions energy: -209.381 where: short stacking energy: -80.186 Base-Backbone interact. energy: -0.098 local terms energy: -97.853832 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -24.979 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: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -309.416280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.416280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.416280 (E_RNA) where: Base-Base interactions energy: -212.441 where: short stacking energy: -85.132 Base-Backbone interact. energy: -0.229 local terms energy: -96.746610 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -23.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -309.850655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.850655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.850655 (E_RNA) where: Base-Base interactions energy: -220.705 where: short stacking energy: -81.898 Base-Backbone interact. energy: -0.197 local terms energy: -88.949431 where: bonds (distance) C4'-P energy: -10.874 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -22.491 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: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -292.655126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.655126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.655126 (E_RNA) where: Base-Base interactions energy: -201.982 where: short stacking energy: -84.522 Base-Backbone interact. energy: -0.001 local terms energy: -90.672130 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -21.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -283.412014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.412014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.412014 (E_RNA) where: Base-Base interactions energy: -200.453 where: short stacking energy: -74.926 Base-Backbone interact. energy: -0.165 local terms energy: -82.793959 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -18.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -287.375172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.375172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.375172 (E_RNA) where: Base-Base interactions energy: -205.447 where: short stacking energy: -84.656 Base-Backbone interact. energy: -0.545 local terms energy: -81.383083 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -21.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -90.567603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.567603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.567603 (E_RNA) where: Base-Base interactions energy: -36.509 where: short stacking energy: -21.519 Base-Backbone interact. energy: 0.798 local terms energy: -54.855812 where: bonds (distance) C4'-P energy: -13.606 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -10.361 flat angles P-C4'-P energy: -11.881 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: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -332.078981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.078981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.078981 (E_RNA) where: Base-Base interactions energy: -229.970 where: short stacking energy: -94.252 Base-Backbone interact. energy: -0.080 local terms energy: -102.028919 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -16.094 tors. eta vs tors. theta energy: -24.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -329.260115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.260115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.260115 (E_RNA) where: Base-Base interactions energy: -227.489 where: short stacking energy: -99.717 Base-Backbone interact. energy: -0.031 local terms energy: -101.739586 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -20.690 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -25.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -322.359188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.359188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.359188 (E_RNA) where: Base-Base interactions energy: -220.978 where: short stacking energy: -93.841 Base-Backbone interact. energy: 0.468 local terms energy: -101.849652 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -16.320 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -24.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -319.683628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.683628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.683628 (E_RNA) where: Base-Base interactions energy: -232.879 where: short stacking energy: -99.976 Base-Backbone interact. energy: -0.011 local terms energy: -86.793405 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -14.068 flat angles C4'-P-C4' energy: -19.960 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -27.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -304.448148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.448148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.448148 (E_RNA) where: Base-Base interactions energy: -216.415 where: short stacking energy: -88.779 Base-Backbone interact. energy: -0.071 local terms energy: -87.962005 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -13.310 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -24.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -292.491583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.491583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.491583 (E_RNA) where: Base-Base interactions energy: -198.130 where: short stacking energy: -86.712 Base-Backbone interact. energy: -0.136 local terms energy: -94.225669 where: bonds (distance) C4'-P energy: -16.213 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -18.931 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -24.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -291.585513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.585513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.585513 (E_RNA) where: Base-Base interactions energy: -207.192 where: short stacking energy: -79.979 Base-Backbone interact. energy: -0.085 local terms energy: -84.308981 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -11.980 flat angles C4'-P-C4' energy: -16.553 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -21.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -286.215370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.215370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.215370 (E_RNA) where: Base-Base interactions energy: -203.899 where: short stacking energy: -82.100 Base-Backbone interact. energy: -0.188 local terms energy: -82.128281 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -19.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -282.547156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.547156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.547156 (E_RNA) where: Base-Base interactions energy: -197.083 where: short stacking energy: -82.785 Base-Backbone interact. energy: -0.198 local terms energy: -85.266784 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -18.396 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -20.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -94.837052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.837052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.837052 (E_RNA) where: Base-Base interactions energy: -30.204 where: short stacking energy: -21.266 Base-Backbone interact. energy: -0.188 local terms energy: -64.445300 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -4.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -335.550523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.550523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.550523 (E_RNA) where: Base-Base interactions energy: -232.924 where: short stacking energy: -96.301 Base-Backbone interact. energy: -0.907 local terms energy: -101.719152 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -18.717 flat angles P-C4'-P energy: -16.289 tors. eta vs tors. theta energy: -29.383 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: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -333.360995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.360995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.360995 (E_RNA) where: Base-Base interactions energy: -232.727 where: short stacking energy: -102.021 Base-Backbone interact. energy: -0.001 local terms energy: -100.633407 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -30.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -325.490077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.490077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.490077 (E_RNA) where: Base-Base interactions energy: -238.953 where: short stacking energy: -104.206 Base-Backbone interact. energy: -0.041 local terms energy: -86.496047 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -12.188 tors. eta vs tors. theta energy: -27.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -319.981485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.981485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.981485 (E_RNA) where: Base-Base interactions energy: -216.714 where: short stacking energy: -99.029 Base-Backbone interact. energy: -0.410 local terms energy: -102.857721 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -20.774 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -27.811 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: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -303.124669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.124669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.124669 (E_RNA) where: Base-Base interactions energy: -211.338 where: short stacking energy: -89.705 Base-Backbone interact. energy: -0.489 local terms energy: -91.297530 where: bonds (distance) C4'-P energy: -11.086 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -26.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -299.143818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.143818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.143818 (E_RNA) where: Base-Base interactions energy: -207.847 where: short stacking energy: -83.475 Base-Backbone interact. energy: -0.035 local terms energy: -91.262164 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -16.659 flat angles P-C4'-P energy: -14.314 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: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -310.560251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.560251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.560251 (E_RNA) where: Base-Base interactions energy: -209.798 where: short stacking energy: -95.854 Base-Backbone interact. energy: 1.080 local terms energy: -101.842298 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -29.134 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: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -278.119176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.119176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.119176 (E_RNA) where: Base-Base interactions energy: -198.014 where: short stacking energy: -79.630 Base-Backbone interact. energy: -0.002 local terms energy: -80.103411 where: bonds (distance) C4'-P energy: -12.217 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -14.806 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -22.560 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: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -233.908339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.908339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.908339 (E_RNA) where: Base-Base interactions energy: -153.280 where: short stacking energy: -71.074 Base-Backbone interact. energy: 0.552 local terms energy: -81.180191 where: bonds (distance) C4'-P energy: -15.136 bonds (distance) P-C4' energy: -13.915 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -20.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -85.905021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.905021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.905021 (E_RNA) where: Base-Base interactions energy: -24.909 where: short stacking energy: -19.927 Base-Backbone interact. energy: -0.899 local terms energy: -60.096960 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: 3.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -336.329894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.329894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.329894 (E_RNA) where: Base-Base interactions energy: -232.515 where: short stacking energy: -92.691 Base-Backbone interact. energy: -0.041 local terms energy: -103.774013 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -30.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -316.839813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.839813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.839813 (E_RNA) where: Base-Base interactions energy: -214.179 where: short stacking energy: -90.812 Base-Backbone interact. energy: -0.064 local terms energy: -102.596648 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -26.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -327.042851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.042851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.042851 (E_RNA) where: Base-Base interactions energy: -223.870 where: short stacking energy: -93.705 Base-Backbone interact. energy: -0.250 local terms energy: -102.922839 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -28.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -315.714492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.714492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.714492 (E_RNA) where: Base-Base interactions energy: -217.093 where: short stacking energy: -90.717 Base-Backbone interact. energy: -0.003 local terms energy: -98.617710 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -26.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -307.055393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.055393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.055393 (E_RNA) where: Base-Base interactions energy: -211.343 where: short stacking energy: -81.896 Base-Backbone interact. energy: -0.020 local terms energy: -95.692000 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -21.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -311.231011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.231011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.231011 (E_RNA) where: Base-Base interactions energy: -215.167 where: short stacking energy: -94.891 Base-Backbone interact. energy: -0.011 local terms energy: -96.053851 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -18.030 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -28.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -295.617758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.617758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.617758 (E_RNA) where: Base-Base interactions energy: -204.305 where: short stacking energy: -89.139 Base-Backbone interact. energy: -0.008 local terms energy: -91.305266 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -25.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -289.766991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.766991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.766991 (E_RNA) where: Base-Base interactions energy: -201.059 where: short stacking energy: -83.055 Base-Backbone interact. energy: -0.244 local terms energy: -88.464477 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -17.061 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -21.948 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: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -215.701521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.701521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.701521 (E_RNA) where: Base-Base interactions energy: -140.317 where: short stacking energy: -61.939 Base-Backbone interact. energy: -0.623 local terms energy: -74.761766 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -12.204 flat angles P-C4'-P energy: -9.244 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: 10, replica: 6 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -98.018009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.018009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.018009 (E_RNA) where: Base-Base interactions energy: -37.733 where: short stacking energy: -17.883 Base-Backbone interact. energy: -0.223 local terms energy: -60.062315 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -10.461 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: 4.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -337.623699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.623699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.623699 (E_RNA) where: Base-Base interactions energy: -236.726 where: short stacking energy: -102.605 Base-Backbone interact. energy: -0.298 local terms energy: -100.599157 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -29.518 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: 2, replica: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -327.300310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.300310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.300310 (E_RNA) where: Base-Base interactions energy: -228.389 where: short stacking energy: -96.997 Base-Backbone interact. energy: -0.001 local terms energy: -98.910614 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -29.104 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: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -318.343666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.343666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.343666 (E_RNA) where: Base-Base interactions energy: -222.421 where: short stacking energy: -89.843 Base-Backbone interact. energy: -0.267 local terms energy: -95.655541 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -23.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -321.430539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.430539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.430539 (E_RNA) where: Base-Base interactions energy: -218.423 where: short stacking energy: -100.806 Base-Backbone interact. energy: -0.016 local terms energy: -102.991505 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -29.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -309.449738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.449738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.449738 (E_RNA) where: Base-Base interactions energy: -220.631 where: short stacking energy: -91.246 Base-Backbone interact. energy: -0.205 local terms energy: -88.613295 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -6.941 tors. eta vs tors. theta energy: -28.752 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: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -293.325990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.325990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.325990 (E_RNA) where: Base-Base interactions energy: -200.600 where: short stacking energy: -85.645 Base-Backbone interact. energy: -0.200 local terms energy: -92.525922 where: bonds (distance) C4'-P energy: -17.422 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -12.632 tors. eta vs tors. theta energy: -23.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -301.337605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.337605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.337605 (E_RNA) where: Base-Base interactions energy: -210.465 where: short stacking energy: -92.654 Base-Backbone interact. energy: -0.652 local terms energy: -90.220837 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -13.530 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: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -274.926790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.926790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.926790 (E_RNA) where: Base-Base interactions energy: -194.273 where: short stacking energy: -86.352 Base-Backbone interact. energy: -0.224 local terms energy: -80.429912 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -16.451 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -20.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -281.490933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.490933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.490933 (E_RNA) where: Base-Base interactions energy: -193.889 where: short stacking energy: -77.496 Base-Backbone interact. energy: -0.133 local terms energy: -87.469402 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -12.129 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -23.778 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: 6 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -91.228283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.228283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.228283 (E_RNA) where: Base-Base interactions energy: -32.222 where: short stacking energy: -31.990 Base-Backbone interact. energy: -0.366 local terms energy: -58.639949 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -13.633 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: 4.311 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: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -334.071663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.071663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.071663 (E_RNA) where: Base-Base interactions energy: -229.360 where: short stacking energy: -98.185 Base-Backbone interact. energy: -0.588 local terms energy: -104.124169 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -28.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -329.146917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.146917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.146917 (E_RNA) where: Base-Base interactions energy: -228.814 where: short stacking energy: -91.406 Base-Backbone interact. energy: -0.138 local terms energy: -100.195105 where: bonds (distance) C4'-P energy: -14.816 bonds (distance) P-C4' energy: -20.998 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -28.513 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: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -318.630199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.630199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.630199 (E_RNA) where: Base-Base interactions energy: -221.905 where: short stacking energy: -97.890 Base-Backbone interact. energy: -2.438 local terms energy: -94.287053 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -12.367 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -27.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -319.785932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.785932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.785932 (E_RNA) where: Base-Base interactions energy: -226.866 where: short stacking energy: -95.173 Base-Backbone interact. energy: -0.154 local terms energy: -92.766370 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -26.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -317.328038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.328038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.328038 (E_RNA) where: Base-Base interactions energy: -222.090 where: short stacking energy: -88.164 Base-Backbone interact. energy: -0.020 local terms energy: -95.218094 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -27.743 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: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -291.497092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.497092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.497092 (E_RNA) where: Base-Base interactions energy: -193.044 where: short stacking energy: -74.558 Base-Backbone interact. energy: -0.052 local terms energy: -98.401561 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -22.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -292.361994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.361994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.361994 (E_RNA) where: Base-Base interactions energy: -205.927 where: short stacking energy: -82.479 Base-Backbone interact. energy: -0.015 local terms energy: -86.419617 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -16.748 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -25.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -283.229905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.229905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.229905 (E_RNA) where: Base-Base interactions energy: -194.808 where: short stacking energy: -80.672 Base-Backbone interact. energy: -0.435 local terms energy: -87.987175 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -13.484 flat angles C4'-P-C4' energy: -21.339 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -22.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -270.637607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.637607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.637607 (E_RNA) where: Base-Base interactions energy: -187.182 where: short stacking energy: -72.404 Base-Backbone interact. energy: -0.251 local terms energy: -83.204702 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -16.494 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -17.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -117.628354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.628354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.628354 (E_RNA) where: Base-Base interactions energy: -56.239 where: short stacking energy: -24.176 Base-Backbone interact. energy: -0.351 local terms energy: -61.038853 where: bonds (distance) C4'-P energy: -14.328 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: 2.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -332.115712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.115712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.115712 (E_RNA) where: Base-Base interactions energy: -230.282 where: short stacking energy: -96.898 Base-Backbone interact. energy: -0.001 local terms energy: -101.833496 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -28.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -324.202666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.202666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.202666 (E_RNA) where: Base-Base interactions energy: -223.885 where: short stacking energy: -97.472 Base-Backbone interact. energy: -1.693 local terms energy: -98.625003 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -29.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -324.998799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.998799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.998799 (E_RNA) where: Base-Base interactions energy: -223.880 where: short stacking energy: -89.300 Base-Backbone interact. energy: -0.002 local terms energy: -101.116676 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -29.993 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: 377 Temperature: 1.050000 Total energy: -321.353859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.353859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.353859 (E_RNA) where: Base-Base interactions energy: -227.197 where: short stacking energy: -101.341 Base-Backbone interact. energy: -0.126 local terms energy: -94.030059 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -28.662 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: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -312.927635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.927635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.927635 (E_RNA) where: Base-Base interactions energy: -213.936 where: short stacking energy: -94.924 Base-Backbone interact. energy: -0.196 local terms energy: -98.796369 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -25.483 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: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -314.530702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.530702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.530702 (E_RNA) where: Base-Base interactions energy: -219.758 where: short stacking energy: -86.158 Base-Backbone interact. energy: -0.165 local terms energy: -94.607715 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -17.913 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -27.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -281.256804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.256804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.256804 (E_RNA) where: Base-Base interactions energy: -183.218 where: short stacking energy: -76.315 Base-Backbone interact. energy: 0.492 local terms energy: -98.530554 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -22.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -278.874973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.874973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.874973 (E_RNA) where: Base-Base interactions energy: -195.760 where: short stacking energy: -78.589 Base-Backbone interact. energy: -0.152 local terms energy: -82.962916 where: bonds (distance) C4'-P energy: -10.593 bonds (distance) P-C4' energy: -13.523 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -23.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -281.890616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.890616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.890616 (E_RNA) where: Base-Base interactions energy: -208.809 where: short stacking energy: -91.638 Base-Backbone interact. energy: -0.002 local terms energy: -73.079974 where: bonds (distance) C4'-P energy: -11.288 bonds (distance) P-C4' energy: -8.688 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -25.624 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: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -94.177882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.177882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.177882 (E_RNA) where: Base-Base interactions energy: -34.191 where: short stacking energy: -34.191 Base-Backbone interact. energy: -0.002 local terms energy: -59.985306 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: -3.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -335.270651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.270651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.270651 (E_RNA) where: Base-Base interactions energy: -233.805 where: short stacking energy: -95.126 Base-Backbone interact. energy: -0.329 local terms energy: -101.136233 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -18.099 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -26.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -325.429577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.429577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.429577 (E_RNA) where: Base-Base interactions energy: -224.815 where: short stacking energy: -93.450 Base-Backbone interact. energy: -0.281 local terms energy: -100.333493 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -25.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -321.866359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.866359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.866359 (E_RNA) where: Base-Base interactions energy: -225.750 where: short stacking energy: -97.025 Base-Backbone interact. energy: -0.975 local terms energy: -95.141003 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -20.623 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -27.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -319.659330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.659330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.659330 (E_RNA) where: Base-Base interactions energy: -224.260 where: short stacking energy: -91.900 Base-Backbone interact. energy: -0.073 local terms energy: -95.326303 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -20.035 flat angles P-C4'-P energy: -10.896 tors. eta vs tors. theta energy: -28.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -307.192013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.192013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.192013 (E_RNA) where: Base-Base interactions energy: -210.513 where: short stacking energy: -90.331 Base-Backbone interact. energy: -0.295 local terms energy: -96.384028 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -26.608 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: 3 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -293.553973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.553973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.553973 (E_RNA) where: Base-Base interactions energy: -205.041 where: short stacking energy: -79.072 Base-Backbone interact. energy: -0.105 local terms energy: -88.407984 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -11.586 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -27.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -293.436023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.436023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.436023 (E_RNA) where: Base-Base interactions energy: -200.810 where: short stacking energy: -83.253 Base-Backbone interact. energy: -1.777 local terms energy: -90.849066 where: bonds (distance) C4'-P energy: -18.218 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -16.001 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -22.850 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: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -292.547164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.547164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.547164 (E_RNA) where: Base-Base interactions energy: -201.849 where: short stacking energy: -86.483 Base-Backbone interact. energy: -0.525 local terms energy: -90.173735 where: bonds (distance) C4'-P energy: -15.965 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -20.413 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: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -269.954722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.954722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.954722 (E_RNA) where: Base-Base interactions energy: -203.653 where: short stacking energy: -77.962 Base-Backbone interact. energy: -0.292 local terms energy: -66.009655 where: bonds (distance) C4'-P energy: -11.035 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -6.691 tors. eta vs tors. theta energy: -17.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -93.056487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.056487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.056487 (E_RNA) where: Base-Base interactions energy: -31.683 where: short stacking energy: -32.095 Base-Backbone interact. energy: -0.133 local terms energy: -61.240833 where: bonds (distance) C4'-P energy: -12.529 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -1.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -328.395714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.395714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.395714 (E_RNA) where: Base-Base interactions energy: -222.939 where: short stacking energy: -95.532 Base-Backbone interact. energy: -0.002 local terms energy: -105.454939 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -23.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -328.569972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.569972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.569972 (E_RNA) where: Base-Base interactions energy: -223.219 where: short stacking energy: -95.392 Base-Backbone interact. energy: -0.414 local terms energy: -104.936948 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -22.015 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -31.398 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: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -331.933227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.933227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.933227 (E_RNA) where: Base-Base interactions energy: -231.638 where: short stacking energy: -97.669 Base-Backbone interact. energy: 1.446 local terms energy: -101.741311 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -30.780 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: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -310.728067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.728067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.728067 (E_RNA) where: Base-Base interactions energy: -215.955 where: short stacking energy: -86.590 Base-Backbone interact. energy: -0.053 local terms energy: -94.720415 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -14.969 flat angles C4'-P-C4' energy: -17.601 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -27.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -312.438272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.438272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.438272 (E_RNA) where: Base-Base interactions energy: -215.369 where: short stacking energy: -88.846 Base-Backbone interact. energy: -0.360 local terms energy: -96.709362 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -25.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -296.078228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.078228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.078228 (E_RNA) where: Base-Base interactions energy: -213.761 where: short stacking energy: -83.201 Base-Backbone interact. energy: -0.415 local terms energy: -81.902993 where: bonds (distance) C4'-P energy: -10.425 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -23.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -277.781558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.781558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.781558 (E_RNA) where: Base-Base interactions energy: -198.006 where: short stacking energy: -70.970 Base-Backbone interact. energy: -0.159 local terms energy: -79.616116 where: bonds (distance) C4'-P energy: -12.099 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -20.583 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -16.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -243.852144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.852144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.852144 (E_RNA) where: Base-Base interactions energy: -168.123 where: short stacking energy: -72.863 Base-Backbone interact. energy: -0.072 local terms energy: -75.656812 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -18.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -271.161417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.161417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.161417 (E_RNA) where: Base-Base interactions energy: -191.047 where: short stacking energy: -79.474 Base-Backbone interact. energy: -0.169 local terms energy: -79.944948 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -16.570 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: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -88.741096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.741096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.741096 (E_RNA) where: Base-Base interactions energy: -34.790 where: short stacking energy: -31.718 Base-Backbone interact. energy: 0.209 local terms energy: -54.159840 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -13.064 flat angles P-C4'-P energy: -6.181 tors. eta vs tors. theta energy: 0.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -337.034124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.034124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.034124 (E_RNA) where: Base-Base interactions energy: -231.675 where: short stacking energy: -95.239 Base-Backbone interact. energy: 0.110 local terms energy: -105.469030 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -27.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -317.876280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.876280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.876280 (E_RNA) where: Base-Base interactions energy: -229.333 where: short stacking energy: -89.733 Base-Backbone interact. energy: -0.066 local terms energy: -88.477891 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -23.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -320.739625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.739625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.739625 (E_RNA) where: Base-Base interactions energy: -227.479 where: short stacking energy: -81.895 Base-Backbone interact. energy: -0.115 local terms energy: -93.146280 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -20.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -318.709334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.709334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.709334 (E_RNA) where: Base-Base interactions energy: -226.189 where: short stacking energy: -95.655 Base-Backbone interact. energy: -0.005 local terms energy: -92.515930 where: bonds (distance) C4'-P energy: -13.834 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -17.816 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -28.678 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: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -312.140049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.140049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.140049 (E_RNA) where: Base-Base interactions energy: -223.156 where: short stacking energy: -88.089 Base-Backbone interact. energy: -0.167 local terms energy: -88.816944 where: bonds (distance) C4'-P energy: -11.476 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -26.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -303.695029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.695029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.695029 (E_RNA) where: Base-Base interactions energy: -217.651 where: short stacking energy: -91.669 Base-Backbone interact. energy: -0.007 local terms energy: -86.037039 where: bonds (distance) C4'-P energy: -8.795 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -28.039 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: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -305.866177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.866177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.866177 (E_RNA) where: Base-Base interactions energy: -222.235 where: short stacking energy: -87.801 Base-Backbone interact. energy: -0.067 local terms energy: -83.563634 where: bonds (distance) C4'-P energy: -13.826 bonds (distance) P-C4' energy: -14.154 flat angles C4'-P-C4' energy: -19.172 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -22.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -232.499897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.499897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.499897 (E_RNA) where: Base-Base interactions energy: -149.310 where: short stacking energy: -67.560 Base-Backbone interact. energy: -0.018 local terms energy: -83.172124 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -16.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -265.320581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.320581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.320581 (E_RNA) where: Base-Base interactions energy: -173.319 where: short stacking energy: -81.268 Base-Backbone interact. energy: -0.066 local terms energy: -91.934648 where: bonds (distance) C4'-P energy: -14.280 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -23.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -94.418370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.418370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.418370 (E_RNA) where: Base-Base interactions energy: -34.815 where: short stacking energy: -30.273 Base-Backbone interact. energy: 1.563 local terms energy: -61.166201 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -10.825 flat angles P-C4'-P energy: -8.615 tors. eta vs tors. theta energy: -0.210 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: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -330.732083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.732083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.732083 (E_RNA) where: Base-Base interactions energy: -235.124 where: short stacking energy: -102.047 Base-Backbone interact. energy: -0.002 local terms energy: -95.606402 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -15.739 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -25.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -318.488430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.488430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.488430 (E_RNA) where: Base-Base interactions energy: -230.126 where: short stacking energy: -89.181 Base-Backbone interact. energy: -0.281 local terms energy: -88.082001 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -24.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -318.896247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.896247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.896247 (E_RNA) where: Base-Base interactions energy: -222.784 where: short stacking energy: -99.195 Base-Backbone interact. energy: -0.305 local terms energy: -95.807042 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -11.765 tors. eta vs tors. theta energy: -28.604 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: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -315.331460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.331460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.331460 (E_RNA) where: Base-Base interactions energy: -216.019 where: short stacking energy: -93.371 Base-Backbone interact. energy: 0.226 local terms energy: -99.538526 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -23.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -303.272538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.272538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.272538 (E_RNA) where: Base-Base interactions energy: -220.909 where: short stacking energy: -88.979 Base-Backbone interact. energy: 0.677 local terms energy: -83.040488 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -12.841 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -24.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -302.522010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.522010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.522010 (E_RNA) where: Base-Base interactions energy: -210.578 where: short stacking energy: -82.190 Base-Backbone interact. energy: -0.008 local terms energy: -91.936261 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -23.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -288.258692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.258692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.258692 (E_RNA) where: Base-Base interactions energy: -197.975 where: short stacking energy: -88.662 Base-Backbone interact. energy: -0.018 local terms energy: -90.265722 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -22.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -273.443322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.443322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.443322 (E_RNA) where: Base-Base interactions energy: -194.311 where: short stacking energy: -75.750 Base-Backbone interact. energy: -0.103 local terms energy: -79.029137 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -11.899 flat angles C4'-P-C4' energy: -19.067 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: -22.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -261.424521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.424521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.424521 (E_RNA) where: Base-Base interactions energy: -186.081 where: short stacking energy: -77.501 Base-Backbone interact. energy: -0.600 local terms energy: -74.743093 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -13.172 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -18.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -95.154255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.154255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.154255 (E_RNA) where: Base-Base interactions energy: -29.830 where: short stacking energy: -29.830 Base-Backbone interact. energy: -0.357 local terms energy: -64.967091 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -11.128 tors. eta vs tors. theta energy: 0.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -335.905593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.905593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.905593 (E_RNA) where: Base-Base interactions energy: -232.627 where: short stacking energy: -100.024 Base-Backbone interact. energy: -0.010 local terms energy: -103.268623 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -27.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -318.894016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.894016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.894016 (E_RNA) where: Base-Base interactions energy: -220.353 where: short stacking energy: -92.322 Base-Backbone interact. energy: -0.203 local terms energy: -98.338405 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -24.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -317.584479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.584479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.584479 (E_RNA) where: Base-Base interactions energy: -224.671 where: short stacking energy: -98.610 Base-Backbone interact. energy: -0.029 local terms energy: -92.884505 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -28.902 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: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -287.920919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.920919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.920919 (E_RNA) where: Base-Base interactions energy: -200.694 where: short stacking energy: -88.873 Base-Backbone interact. energy: -0.929 local terms energy: -86.297452 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -20.254 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -23.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -303.401477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.401477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.401477 (E_RNA) where: Base-Base interactions energy: -217.823 where: short stacking energy: -79.358 Base-Backbone interact. energy: -0.260 local terms energy: -85.318300 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -8.819 tors. eta vs tors. theta energy: -24.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -303.105060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.105060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.105060 (E_RNA) where: Base-Base interactions energy: -214.815 where: short stacking energy: -89.642 Base-Backbone interact. energy: -0.118 local terms energy: -88.172016 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -12.676 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -24.692 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: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -297.948745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.948745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.948745 (E_RNA) where: Base-Base interactions energy: -197.494 where: short stacking energy: -83.656 Base-Backbone interact. energy: -0.685 local terms energy: -99.770344 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -19.604 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -26.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -270.072235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.072235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.072235 (E_RNA) where: Base-Base interactions energy: -187.052 where: short stacking energy: -71.808 Base-Backbone interact. energy: -0.975 local terms energy: -82.044658 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -14.493 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -20.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -256.124770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.124770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.124770 (E_RNA) where: Base-Base interactions energy: -176.672 where: short stacking energy: -70.180 Base-Backbone interact. energy: -0.014 local terms energy: -79.439094 where: bonds (distance) C4'-P energy: -11.921 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -13.823 tors. eta vs tors. theta energy: -18.163 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: 6 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -91.262035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.262035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.262035 (E_RNA) where: Base-Base interactions energy: -30.048 where: short stacking energy: -30.048 Base-Backbone interact. energy: -0.118 local terms energy: -61.095819 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -12.143 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -6.224 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: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -321.220827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.220827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.220827 (E_RNA) where: Base-Base interactions energy: -225.257 where: short stacking energy: -86.849 Base-Backbone interact. energy: -0.040 local terms energy: -95.923637 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -25.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -322.909767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.909767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.909767 (E_RNA) where: Base-Base interactions energy: -218.342 where: short stacking energy: -88.617 Base-Backbone interact. energy: -1.338 local terms energy: -103.229600 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -25.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -315.213750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.213750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.213750 (E_RNA) where: Base-Base interactions energy: -220.800 where: short stacking energy: -90.638 Base-Backbone interact. energy: -0.540 local terms energy: -93.873550 where: bonds (distance) C4'-P energy: -16.781 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -24.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -297.049920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.049920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.049920 (E_RNA) where: Base-Base interactions energy: -202.003 where: short stacking energy: -80.774 Base-Backbone interact. energy: -0.142 local terms energy: -94.905134 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -24.929 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: 5, replica: 3 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -300.001995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.001995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.001995 (E_RNA) where: Base-Base interactions energy: -212.739 where: short stacking energy: -79.954 Base-Backbone interact. energy: -0.133 local terms energy: -87.129721 where: bonds (distance) C4'-P energy: -14.100 bonds (distance) P-C4' energy: -14.612 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -25.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -306.841686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.841686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.841686 (E_RNA) where: Base-Base interactions energy: -215.910 where: short stacking energy: -90.643 Base-Backbone interact. energy: -0.008 local terms energy: -90.923396 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -13.824 tors. eta vs tors. theta energy: -27.826 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: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -279.170289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.170289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.170289 (E_RNA) where: Base-Base interactions energy: -192.114 where: short stacking energy: -77.046 Base-Backbone interact. energy: -0.112 local terms energy: -86.945158 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -19.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -280.053448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.053448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.053448 (E_RNA) where: Base-Base interactions energy: -203.780 where: short stacking energy: -78.636 Base-Backbone interact. energy: -0.808 local terms energy: -75.466162 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -15.841 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -9.082 tors. eta vs tors. theta energy: -18.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -280.082246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.082246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.082246 (E_RNA) where: Base-Base interactions energy: -204.242 where: short stacking energy: -84.196 Base-Backbone interact. energy: -0.107 local terms energy: -75.733219 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -12.790 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -19.017 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: 6 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -100.337810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.337810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.337810 (E_RNA) where: Base-Base interactions energy: -45.216 where: short stacking energy: -39.006 Base-Backbone interact. energy: -0.267 local terms energy: -54.854554 where: bonds (distance) C4'-P energy: -9.053 bonds (distance) P-C4' energy: -12.889 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -6.900 tors. eta vs tors. theta energy: -8.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -325.266877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.266877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.266877 (E_RNA) where: Base-Base interactions energy: -229.002 where: short stacking energy: -90.681 Base-Backbone interact. energy: -0.591 local terms energy: -95.674186 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -18.861 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -25.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -317.204384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.204384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.204384 (E_RNA) where: Base-Base interactions energy: -224.439 where: short stacking energy: -89.613 Base-Backbone interact. energy: -0.070 local terms energy: -92.695357 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -12.910 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -16.348 tors. eta vs tors. theta energy: -24.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -313.921876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.921876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.921876 (E_RNA) where: Base-Base interactions energy: -218.124 where: short stacking energy: -92.859 Base-Backbone interact. energy: -0.001 local terms energy: -95.797709 where: bonds (distance) C4'-P energy: -12.257 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -26.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -292.477213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.477213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.477213 (E_RNA) where: Base-Base interactions energy: -199.498 where: short stacking energy: -89.756 Base-Backbone interact. energy: -0.066 local terms energy: -92.912867 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -26.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -320.109050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.109050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.109050 (E_RNA) where: Base-Base interactions energy: -220.705 where: short stacking energy: -96.877 Base-Backbone interact. energy: -0.002 local terms energy: -99.402297 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -21.427 flat angles P-C4'-P energy: -13.633 tors. eta vs tors. theta energy: -26.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -304.742074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.742074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.742074 (E_RNA) where: Base-Base interactions energy: -213.941 where: short stacking energy: -90.786 Base-Backbone interact. energy: 1.275 local terms energy: -92.075820 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -11.808 flat angles C4'-P-C4' energy: -19.186 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -24.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -293.184130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.184130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.184130 (E_RNA) where: Base-Base interactions energy: -217.602 where: short stacking energy: -88.058 Base-Backbone interact. energy: 0.359 local terms energy: -75.940213 where: bonds (distance) C4'-P energy: -5.268 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -21.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -273.063133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.063133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.063133 (E_RNA) where: Base-Base interactions energy: -191.842 where: short stacking energy: -76.286 Base-Backbone interact. energy: -0.001 local terms energy: -81.220598 where: bonds (distance) C4'-P energy: -12.124 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -25.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -263.385306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.385306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.385306 (E_RNA) where: Base-Base interactions energy: -185.200 where: short stacking energy: -77.418 Base-Backbone interact. energy: 0.306 local terms energy: -78.490959 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -16.003 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: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -102.012556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.012556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.012556 (E_RNA) where: Base-Base interactions energy: -45.676 where: short stacking energy: -43.867 Base-Backbone interact. energy: -0.020 local terms energy: -56.317180 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -17.839 flat angles C4'-P-C4' energy: -12.377 flat angles P-C4'-P energy: -3.979 tors. eta vs tors. theta energy: -9.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -328.641781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.641781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.641781 (E_RNA) where: Base-Base interactions energy: -227.304 where: short stacking energy: -88.301 Base-Backbone interact. energy: 0.382 local terms energy: -101.720246 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -24.778 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: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -326.381730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.381730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.381730 (E_RNA) where: Base-Base interactions energy: -228.485 where: short stacking energy: -99.725 Base-Backbone interact. energy: -0.002 local terms energy: -97.894958 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -27.042 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: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -318.489521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.489521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.489521 (E_RNA) where: Base-Base interactions energy: -224.174 where: short stacking energy: -91.737 Base-Backbone interact. energy: -0.042 local terms energy: -94.272871 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -29.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -310.823919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.823919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.823919 (E_RNA) where: Base-Base interactions energy: -220.687 where: short stacking energy: -78.216 Base-Backbone interact. energy: -0.005 local terms energy: -90.131437 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -17.643 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -21.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -278.550623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.550623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.550623 (E_RNA) where: Base-Base interactions energy: -194.414 where: short stacking energy: -81.393 Base-Backbone interact. energy: -0.495 local terms energy: -83.641952 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -20.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -310.105447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.105447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.105447 (E_RNA) where: Base-Base interactions energy: -220.563 where: short stacking energy: -96.730 Base-Backbone interact. energy: -0.167 local terms energy: -89.375629 where: bonds (distance) C4'-P energy: -10.709 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -24.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -297.341543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.341543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.341543 (E_RNA) where: Base-Base interactions energy: -216.751 where: short stacking energy: -88.373 Base-Backbone interact. energy: -0.019 local terms energy: -80.571814 where: bonds (distance) C4'-P energy: -14.216 bonds (distance) P-C4' energy: -16.098 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -23.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -270.397981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.397981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.397981 (E_RNA) where: Base-Base interactions energy: -194.693 where: short stacking energy: -76.017 Base-Backbone interact. energy: -0.027 local terms energy: -75.678538 where: bonds (distance) C4'-P energy: -7.866 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -19.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -259.035641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.035641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.035641 (E_RNA) where: Base-Base interactions energy: -176.903 where: short stacking energy: -67.166 Base-Backbone interact. energy: -0.191 local terms energy: -81.940874 where: bonds (distance) C4'-P energy: -11.200 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -19.996 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: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -88.100610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.100610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.100610 (E_RNA) where: Base-Base interactions energy: -28.807 where: short stacking energy: -26.496 Base-Backbone interact. energy: 0.031 local terms energy: -59.324281 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -16.025 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: 0.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -333.480702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.480702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.480702 (E_RNA) where: Base-Base interactions energy: -231.441 where: short stacking energy: -99.588 Base-Backbone interact. energy: -0.007 local terms energy: -102.032740 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -25.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -323.585544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.585544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.585544 (E_RNA) where: Base-Base interactions energy: -225.598 where: short stacking energy: -84.644 Base-Backbone interact. energy: -0.275 local terms energy: -97.712991 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -21.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -318.919389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.919389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.919389 (E_RNA) where: Base-Base interactions energy: -216.987 where: short stacking energy: -88.348 Base-Backbone interact. energy: -0.123 local terms energy: -101.809431 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -28.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -303.761239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.761239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.761239 (E_RNA) where: Base-Base interactions energy: -208.053 where: short stacking energy: -84.773 Base-Backbone interact. energy: -0.004 local terms energy: -95.704661 where: bonds (distance) C4'-P energy: -15.934 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -24.908 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: 386 Temperature: 1.100000 Total energy: -283.904392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.904392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.904392 (E_RNA) where: Base-Base interactions energy: -192.443 where: short stacking energy: -76.703 Base-Backbone interact. energy: -0.596 local terms energy: -90.865439 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -21.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -308.798717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.798717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.798717 (E_RNA) where: Base-Base interactions energy: -217.080 where: short stacking energy: -90.652 Base-Backbone interact. energy: -0.105 local terms energy: -91.613117 where: bonds (distance) C4'-P energy: -14.940 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -23.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -279.882084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.882084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.882084 (E_RNA) where: Base-Base interactions energy: -192.350 where: short stacking energy: -80.582 Base-Backbone interact. energy: -0.456 local terms energy: -87.076311 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -20.669 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -15.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -280.371936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.371936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.371936 (E_RNA) where: Base-Base interactions energy: -195.011 where: short stacking energy: -81.913 Base-Backbone interact. energy: -0.365 local terms energy: -84.996124 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -6.195 tors. eta vs tors. theta energy: -26.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -212.586127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.586127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.586127 (E_RNA) where: Base-Base interactions energy: -138.523 where: short stacking energy: -59.107 Base-Backbone interact. energy: -0.188 local terms energy: -73.874846 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -15.540 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -15.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -110.516184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.516184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.516184 (E_RNA) where: Base-Base interactions energy: -36.905 where: short stacking energy: -36.799 Base-Backbone interact. energy: -0.404 local terms energy: -73.207560 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -6.979 tors. eta vs tors. theta energy: -7.435 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: 1, replica: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -329.523613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.523613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.523613 (E_RNA) where: Base-Base interactions energy: -227.720 where: short stacking energy: -96.687 Base-Backbone interact. energy: -0.001 local terms energy: -101.803125 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -20.273 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -11.926 tors. eta vs tors. theta energy: -27.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -337.747494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.747494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.747494 (E_RNA) where: Base-Base interactions energy: -233.539 where: short stacking energy: -95.760 Base-Backbone interact. energy: -0.594 local terms energy: -103.613755 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -28.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -318.780436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.780436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.780436 (E_RNA) where: Base-Base interactions energy: -224.821 where: short stacking energy: -91.067 Base-Backbone interact. energy: -0.019 local terms energy: -93.940257 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -25.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -297.043393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.043393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.043393 (E_RNA) where: Base-Base interactions energy: -205.693 where: short stacking energy: -80.601 Base-Backbone interact. energy: -0.100 local terms energy: -91.250662 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -21.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -297.287573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.287573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.287573 (E_RNA) where: Base-Base interactions energy: -209.478 where: short stacking energy: -81.724 Base-Backbone interact. energy: -0.002 local terms energy: -87.807737 where: bonds (distance) C4'-P energy: -11.884 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -27.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -279.979485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.979485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.979485 (E_RNA) where: Base-Base interactions energy: -191.138 where: short stacking energy: -77.110 Base-Backbone interact. energy: -0.428 local terms energy: -88.414064 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -19.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -300.015510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.015510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.015510 (E_RNA) where: Base-Base interactions energy: -214.375 where: short stacking energy: -91.940 Base-Backbone interact. energy: -0.219 local terms energy: -85.421599 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -12.215 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -22.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -283.903299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.903299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.903299 (E_RNA) where: Base-Base interactions energy: -203.081 where: short stacking energy: -81.561 Base-Backbone interact. energy: -0.043 local terms energy: -80.779701 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -21.650 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: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -262.755376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.755376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.755376 (E_RNA) where: Base-Base interactions energy: -187.474 where: short stacking energy: -80.647 Base-Backbone interact. energy: -0.100 local terms energy: -75.181785 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -13.228 flat angles C4'-P-C4' energy: -18.716 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -19.774 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: 10, replica: 6 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -97.293571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.293571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.293571 (E_RNA) where: Base-Base interactions energy: -46.481 where: short stacking energy: -32.744 Base-Backbone interact. energy: -0.990 local terms energy: -49.822342 where: bonds (distance) C4'-P energy: -13.903 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -11.779 flat angles P-C4'-P energy: -7.174 tors. eta vs tors. theta energy: -0.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -328.639671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.639671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.639671 (E_RNA) where: Base-Base interactions energy: -226.960 where: short stacking energy: -94.809 Base-Backbone interact. energy: -0.302 local terms energy: -101.377964 where: bonds (distance) C4'-P energy: -20.005 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -26.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -323.960251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.960251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.960251 (E_RNA) where: Base-Base interactions energy: -222.426 where: short stacking energy: -101.279 Base-Backbone interact. energy: -0.001 local terms energy: -101.532696 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -31.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -318.467100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.467100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.467100 (E_RNA) where: Base-Base interactions energy: -220.483 where: short stacking energy: -98.169 Base-Backbone interact. energy: -0.096 local terms energy: -97.888612 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -16.268 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -29.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -313.872193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.872193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.872193 (E_RNA) where: Base-Base interactions energy: -213.024 where: short stacking energy: -89.368 Base-Backbone interact. energy: -0.003 local terms energy: -100.844630 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -28.716 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: 388 Temperature: 1.100000 Total energy: -304.355756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.355756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.355756 (E_RNA) where: Base-Base interactions energy: -213.160 where: short stacking energy: -87.247 Base-Backbone interact. energy: -0.005 local terms energy: -91.190490 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -17.832 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -23.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -286.880655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.880655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.880655 (E_RNA) where: Base-Base interactions energy: -201.958 where: short stacking energy: -90.202 Base-Backbone interact. energy: -0.256 local terms energy: -84.666772 where: bonds (distance) C4'-P energy: -11.620 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -19.161 flat angles P-C4'-P energy: -6.896 tors. eta vs tors. theta energy: -25.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -296.754209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.754209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.754209 (E_RNA) where: Base-Base interactions energy: -213.460 where: short stacking energy: -87.935 Base-Backbone interact. energy: -0.236 local terms energy: -83.057518 where: bonds (distance) C4'-P energy: -10.705 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -11.841 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: 8, replica: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -286.832476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.832476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.832476 (E_RNA) where: Base-Base interactions energy: -201.433 where: short stacking energy: -89.001 Base-Backbone interact. energy: -0.068 local terms energy: -85.331048 where: bonds (distance) C4'-P energy: -12.492 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -25.726 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: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -259.948548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.948548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.948548 (E_RNA) where: Base-Base interactions energy: -178.110 where: short stacking energy: -64.221 Base-Backbone interact. energy: 0.991 local terms energy: -82.829377 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -18.234 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: 6 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -97.542107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.542107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.542107 (E_RNA) where: Base-Base interactions energy: -41.711 where: short stacking energy: -20.963 Base-Backbone interact. energy: -0.333 local terms energy: -55.498592 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -17.670 flat angles P-C4'-P energy: -7.728 tors. eta vs tors. theta energy: 0.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -328.000369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.000369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.000369 (E_RNA) where: Base-Base interactions energy: -226.453 where: short stacking energy: -88.009 Base-Backbone interact. energy: -0.097 local terms energy: -101.451149 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -26.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -334.503229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.503229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.503229 (E_RNA) where: Base-Base interactions energy: -235.156 where: short stacking energy: -89.289 Base-Backbone interact. energy: -0.197 local terms energy: -99.150379 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -17.873 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -28.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -323.553278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.553278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.553278 (E_RNA) where: Base-Base interactions energy: -233.725 where: short stacking energy: -82.032 Base-Backbone interact. energy: -0.328 local terms energy: -89.501017 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -14.164 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -19.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -304.902462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.902462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.902462 (E_RNA) where: Base-Base interactions energy: -212.877 where: short stacking energy: -83.956 Base-Backbone interact. energy: -0.017 local terms energy: -92.008037 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -25.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -304.808182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.808182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.808182 (E_RNA) where: Base-Base interactions energy: -221.753 where: short stacking energy: -83.732 Base-Backbone interact. energy: -0.155 local terms energy: -82.899592 where: bonds (distance) C4'-P energy: -13.409 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -15.864 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -21.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -303.128473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.128473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.128473 (E_RNA) where: Base-Base interactions energy: -208.738 where: short stacking energy: -89.447 Base-Backbone interact. energy: -0.033 local terms energy: -94.358027 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -26.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -291.402069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.402069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.402069 (E_RNA) where: Base-Base interactions energy: -198.663 where: short stacking energy: -88.299 Base-Backbone interact. energy: -0.081 local terms energy: -92.657870 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -19.852 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -26.627 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: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -278.817102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.817102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.817102 (E_RNA) where: Base-Base interactions energy: -195.241 where: short stacking energy: -77.412 Base-Backbone interact. energy: -0.250 local terms energy: -83.326472 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -19.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -266.824195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.824195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.824195 (E_RNA) where: Base-Base interactions energy: -184.993 where: short stacking energy: -79.085 Base-Backbone interact. energy: -0.223 local terms energy: -81.608413 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -12.035 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -21.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -97.442746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.442746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.442746 (E_RNA) where: Base-Base interactions energy: -38.101 where: short stacking energy: -35.805 Base-Backbone interact. energy: -0.098 local terms energy: -59.243160 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -10.546 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -7.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -343.138333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.138333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.138333 (E_RNA) where: Base-Base interactions energy: -242.935 where: short stacking energy: -95.223 Base-Backbone interact. energy: -0.606 local terms energy: -99.598064 where: bonds (distance) C4'-P energy: -14.296 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -28.672 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: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -331.280779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.280779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.280779 (E_RNA) where: Base-Base interactions energy: -221.919 where: short stacking energy: -91.557 Base-Backbone interact. energy: -0.282 local terms energy: -109.080044 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -28.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -321.584315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.584315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.584315 (E_RNA) where: Base-Base interactions energy: -225.734 where: short stacking energy: -88.132 Base-Backbone interact. energy: -0.957 local terms energy: -94.892802 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -19.157 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -23.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -315.778477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.778477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.778477 (E_RNA) where: Base-Base interactions energy: -218.178 where: short stacking energy: -91.728 Base-Backbone interact. energy: -0.005 local terms energy: -97.595304 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -26.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -308.177133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.177133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.177133 (E_RNA) where: Base-Base interactions energy: -211.678 where: short stacking energy: -94.082 Base-Backbone interact. energy: -0.229 local terms energy: -96.270285 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -14.307 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -26.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -313.838493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.838493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.838493 (E_RNA) where: Base-Base interactions energy: -215.629 where: short stacking energy: -90.644 Base-Backbone interact. energy: -0.109 local terms energy: -98.100171 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -24.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -284.719983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.719983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.719983 (E_RNA) where: Base-Base interactions energy: -207.489 where: short stacking energy: -81.572 Base-Backbone interact. energy: -2.043 local terms energy: -75.188061 where: bonds (distance) C4'-P energy: -12.377 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -21.885 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: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -280.900862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.900862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.900862 (E_RNA) where: Base-Base interactions energy: -196.157 where: short stacking energy: -84.703 Base-Backbone interact. energy: -0.007 local terms energy: -84.737612 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -23.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -274.728589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.728589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.728589 (E_RNA) where: Base-Base interactions energy: -199.344 where: short stacking energy: -84.463 Base-Backbone interact. energy: -0.217 local terms energy: -75.167058 where: bonds (distance) C4'-P energy: -11.630 bonds (distance) P-C4' energy: -13.339 flat angles C4'-P-C4' energy: -18.367 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -20.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -101.540218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.540218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.540218 (E_RNA) where: Base-Base interactions energy: -33.736 where: short stacking energy: -32.058 Base-Backbone interact. energy: -1.319 local terms energy: -66.485558 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -12.832 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -4.924 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: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -330.282114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.282114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.282114 (E_RNA) where: Base-Base interactions energy: -223.078 where: short stacking energy: -83.705 Base-Backbone interact. energy: -0.125 local terms energy: -107.079355 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -27.055 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: 2, replica: 4 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -322.814906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.814906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.814906 (E_RNA) where: Base-Base interactions energy: -222.327 where: short stacking energy: -90.335 Base-Backbone interact. energy: -0.155 local terms energy: -100.333584 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -25.481 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: 10 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -306.477532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.477532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.477532 (E_RNA) where: Base-Base interactions energy: -205.204 where: short stacking energy: -88.190 Base-Backbone interact. energy: -0.002 local terms energy: -101.271289 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -27.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -304.760464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.760464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.760464 (E_RNA) where: Base-Base interactions energy: -209.394 where: short stacking energy: -88.634 Base-Backbone interact. energy: -0.056 local terms energy: -95.310784 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -26.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -299.743657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.743657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.743657 (E_RNA) where: Base-Base interactions energy: -198.582 where: short stacking energy: -86.374 Base-Backbone interact. energy: -0.004 local terms energy: -101.157189 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -22.671 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -25.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -307.586786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.586786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.586786 (E_RNA) where: Base-Base interactions energy: -216.517 where: short stacking energy: -91.653 Base-Backbone interact. energy: -0.001 local terms energy: -91.069094 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -13.332 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -22.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -286.052867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.052867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.052867 (E_RNA) where: Base-Base interactions energy: -192.272 where: short stacking energy: -78.442 Base-Backbone interact. energy: -0.104 local terms energy: -93.676560 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -24.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -270.625279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.625279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.625279 (E_RNA) where: Base-Base interactions energy: -184.959 where: short stacking energy: -77.356 Base-Backbone interact. energy: -0.163 local terms energy: -85.502913 where: bonds (distance) C4'-P energy: -15.716 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -18.828 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -21.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -270.003298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.003298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.003298 (E_RNA) where: Base-Base interactions energy: -177.933 where: short stacking energy: -81.861 Base-Backbone interact. energy: -0.088 local terms energy: -91.982322 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -15.267 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -21.294 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: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -93.632723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.632723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.632723 (E_RNA) where: Base-Base interactions energy: -38.397 where: short stacking energy: -35.087 Base-Backbone interact. energy: -1.421 local terms energy: -53.814687 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -8.217 flat angles C4'-P-C4' energy: -14.439 flat angles P-C4'-P energy: -8.517 tors. eta vs tors. theta energy: -6.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -332.673229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.673229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.673229 (E_RNA) where: Base-Base interactions energy: -231.633 where: short stacking energy: -105.526 Base-Backbone interact. energy: -0.149 local terms energy: -100.890652 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -27.413 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: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -326.693730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.693730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.693730 (E_RNA) where: Base-Base interactions energy: -226.542 where: short stacking energy: -94.292 Base-Backbone interact. energy: -0.077 local terms energy: -100.074953 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -14.727 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -29.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -319.712885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.712885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.712885 (E_RNA) where: Base-Base interactions energy: -217.952 where: short stacking energy: -93.654 Base-Backbone interact. energy: -0.002 local terms energy: -101.758762 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -29.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -311.943830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.943830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.943830 (E_RNA) where: Base-Base interactions energy: -216.543 where: short stacking energy: -92.068 Base-Backbone interact. energy: -0.016 local terms energy: -95.384680 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -25.897 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: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -301.006925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.006925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.006925 (E_RNA) where: Base-Base interactions energy: -209.338 where: short stacking energy: -90.278 Base-Backbone interact. energy: -0.960 local terms energy: -90.709193 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -23.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -292.206376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.206376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.206376 (E_RNA) where: Base-Base interactions energy: -201.954 where: short stacking energy: -88.771 Base-Backbone interact. energy: -0.001 local terms energy: -90.252268 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -14.722 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: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -292.410821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.410821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.410821 (E_RNA) where: Base-Base interactions energy: -206.803 where: short stacking energy: -81.664 Base-Backbone interact. energy: -0.023 local terms energy: -85.585365 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -13.849 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -22.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -273.373553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.373553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.373553 (E_RNA) where: Base-Base interactions energy: -186.724 where: short stacking energy: -79.071 Base-Backbone interact. energy: -0.030 local terms energy: -86.619716 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -19.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -272.825083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.825083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.825083 (E_RNA) where: Base-Base interactions energy: -189.371 where: short stacking energy: -78.132 Base-Backbone interact. energy: -0.315 local terms energy: -83.139031 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -15.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -106.555132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.555132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.555132 (E_RNA) where: Base-Base interactions energy: -48.897 where: short stacking energy: -36.494 Base-Backbone interact. energy: 2.695 local terms energy: -60.352794 where: bonds (distance) C4'-P energy: -12.639 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -9.654 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: 1, replica: 8 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -335.070185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.070185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.070185 (E_RNA) where: Base-Base interactions energy: -230.168 where: short stacking energy: -100.822 Base-Backbone interact. energy: -0.066 local terms energy: -104.835827 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -29.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -328.775228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.775228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.775228 (E_RNA) where: Base-Base interactions energy: -229.848 where: short stacking energy: -102.127 Base-Backbone interact. energy: -0.008 local terms energy: -98.919422 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -29.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -326.308001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.308001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.308001 (E_RNA) where: Base-Base interactions energy: -226.565 where: short stacking energy: -96.013 Base-Backbone interact. energy: -0.094 local terms energy: -99.649142 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -27.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -312.181636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.181636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.181636 (E_RNA) where: Base-Base interactions energy: -226.397 where: short stacking energy: -84.335 Base-Backbone interact. energy: -0.672 local terms energy: -85.112057 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -14.305 tors. eta vs tors. theta energy: -22.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -292.890544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.890544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.890544 (E_RNA) where: Base-Base interactions energy: -205.500 where: short stacking energy: -81.910 Base-Backbone interact. energy: -0.473 local terms energy: -86.917205 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -10.709 tors. eta vs tors. theta energy: -20.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -294.429193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.429193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.429193 (E_RNA) where: Base-Base interactions energy: -207.211 where: short stacking energy: -80.367 Base-Backbone interact. energy: -0.193 local terms energy: -87.024857 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -12.028 flat angles C4'-P-C4' energy: -20.849 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -23.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -296.087243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.087243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.087243 (E_RNA) where: Base-Base interactions energy: -207.605 where: short stacking energy: -85.272 Base-Backbone interact. energy: -0.080 local terms energy: -88.402020 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -23.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -276.213366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.213366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.213366 (E_RNA) where: Base-Base interactions energy: -190.252 where: short stacking energy: -71.802 Base-Backbone interact. energy: -0.411 local terms energy: -85.550406 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -14.953 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -21.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -274.815395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.815395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.815395 (E_RNA) where: Base-Base interactions energy: -184.949 where: short stacking energy: -71.886 Base-Backbone interact. energy: -0.612 local terms energy: -89.254316 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -14.094 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -20.534 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: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -90.466151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.466151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.466151 (E_RNA) where: Base-Base interactions energy: -35.609 where: short stacking energy: -28.169 Base-Backbone interact. energy: -0.249 local terms energy: -54.608274 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -13.905 flat angles C4'-P-C4' energy: -12.768 flat angles P-C4'-P energy: -6.108 tors. eta vs tors. theta energy: -3.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -334.735188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.735188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.735188 (E_RNA) where: Base-Base interactions energy: -227.609 where: short stacking energy: -103.424 Base-Backbone interact. energy: -2.061 local terms energy: -105.065242 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -29.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -325.189379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.189379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.189379 (E_RNA) where: Base-Base interactions energy: -231.418 where: short stacking energy: -99.613 Base-Backbone interact. energy: 0.034 local terms energy: -93.805841 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -27.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -310.353753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.353753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.353753 (E_RNA) where: Base-Base interactions energy: -212.479 where: short stacking energy: -88.086 Base-Backbone interact. energy: -0.272 local terms energy: -97.602570 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -23.214 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: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -310.294368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.294368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.294368 (E_RNA) where: Base-Base interactions energy: -216.872 where: short stacking energy: -91.514 Base-Backbone interact. energy: -0.055 local terms energy: -93.367882 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -25.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -320.793898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.793898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.793898 (E_RNA) where: Base-Base interactions energy: -228.514 where: short stacking energy: -94.663 Base-Backbone interact. energy: -0.775 local terms energy: -91.504906 where: bonds (distance) C4'-P energy: -14.054 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -27.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -283.646044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.646044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.646044 (E_RNA) where: Base-Base interactions energy: -198.519 where: short stacking energy: -86.202 Base-Backbone interact. energy: 1.944 local terms energy: -87.070908 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -7.286 tors. eta vs tors. theta energy: -19.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -296.288358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.288358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.288358 (E_RNA) where: Base-Base interactions energy: -197.507 where: short stacking energy: -78.389 Base-Backbone interact. energy: -0.001 local terms energy: -98.781106 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -23.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -258.786680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.786680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.786680 (E_RNA) where: Base-Base interactions energy: -182.636 where: short stacking energy: -75.672 Base-Backbone interact. energy: -0.482 local terms energy: -75.668872 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -13.086 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -14.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -268.974206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.974206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.974206 (E_RNA) where: Base-Base interactions energy: -183.754 where: short stacking energy: -82.692 Base-Backbone interact. energy: -0.157 local terms energy: -85.063737 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -12.773 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -23.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -104.692562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.692562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.692562 (E_RNA) where: Base-Base interactions energy: -46.178 where: short stacking energy: -41.559 Base-Backbone interact. energy: 0.334 local terms energy: -58.848362 where: bonds (distance) C4'-P energy: -11.993 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -5.822 tors. eta vs tors. theta energy: -7.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -334.469546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.469546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.469546 (E_RNA) where: Base-Base interactions energy: -223.652 where: short stacking energy: -101.170 Base-Backbone interact. energy: -1.431 local terms energy: -109.385784 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -22.787 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -31.971 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: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -324.216104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.216104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.216104 (E_RNA) where: Base-Base interactions energy: -228.724 where: short stacking energy: -99.116 Base-Backbone interact. energy: -0.284 local terms energy: -95.208497 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -20.612 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -10.641 tors. eta vs tors. theta energy: -26.325 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: 3, replica: 10 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -327.529946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.529946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.529946 (E_RNA) where: Base-Base interactions energy: -229.821 where: short stacking energy: -96.194 Base-Backbone interact. energy: -0.412 local terms energy: -97.296438 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -30.851 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: 4, replica: 5 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -316.961297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.961297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.961297 (E_RNA) where: Base-Base interactions energy: -224.359 where: short stacking energy: -90.503 Base-Backbone interact. energy: -0.798 local terms energy: -91.804168 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -14.710 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -27.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -318.773678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.773678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.773678 (E_RNA) where: Base-Base interactions energy: -221.208 where: short stacking energy: -99.754 Base-Backbone interact. energy: -0.031 local terms energy: -97.535030 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -25.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -306.488500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.488500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.488500 (E_RNA) where: Base-Base interactions energy: -225.901 where: short stacking energy: -86.335 Base-Backbone interact. energy: -0.297 local terms energy: -80.290036 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -13.579 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -22.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -280.645561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.645561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.645561 (E_RNA) where: Base-Base interactions energy: -194.441 where: short stacking energy: -79.348 Base-Backbone interact. energy: -1.002 local terms energy: -85.201855 where: bonds (distance) C4'-P energy: -13.069 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -23.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -300.348323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.348323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.348323 (E_RNA) where: Base-Base interactions energy: -212.187 where: short stacking energy: -87.393 Base-Backbone interact. energy: -0.310 local terms energy: -87.850916 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -9.680 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -22.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -236.224568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.224568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.224568 (E_RNA) where: Base-Base interactions energy: -158.014 where: short stacking energy: -60.276 Base-Backbone interact. energy: -0.345 local terms energy: -77.865646 where: bonds (distance) C4'-P energy: -13.115 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -17.365 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -16.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -89.106263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.106263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.106263 (E_RNA) where: Base-Base interactions energy: -35.351 where: short stacking energy: -31.899 Base-Backbone interact. energy: -0.359 local terms energy: -53.396710 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -14.803 flat angles P-C4'-P energy: -4.050 tors. eta vs tors. theta energy: -1.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -339.169254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.169254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.169254 (E_RNA) where: Base-Base interactions energy: -234.844 where: short stacking energy: -101.558 Base-Backbone interact. energy: -0.003 local terms energy: -104.322360 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -28.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -332.019707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.019707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.019707 (E_RNA) where: Base-Base interactions energy: -235.369 where: short stacking energy: -101.993 Base-Backbone interact. energy: -0.001 local terms energy: -96.650376 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -24.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -318.321274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.321274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.321274 (E_RNA) where: Base-Base interactions energy: -223.031 where: short stacking energy: -91.992 Base-Backbone interact. energy: -0.163 local terms energy: -95.127394 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -26.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -311.730321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.730321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.730321 (E_RNA) where: Base-Base interactions energy: -208.212 where: short stacking energy: -90.110 Base-Backbone interact. energy: -0.233 local terms energy: -103.285051 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -23.355 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: 396 Temperature: 1.100000 Total energy: -312.991102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.991102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.991102 (E_RNA) where: Base-Base interactions energy: -219.896 where: short stacking energy: -97.207 Base-Backbone interact. energy: -0.001 local terms energy: -93.094680 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -17.782 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -24.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -273.119672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.119672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.119672 (E_RNA) where: Base-Base interactions energy: -185.730 where: short stacking energy: -86.182 Base-Backbone interact. energy: 0.164 local terms energy: -87.553317 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -10.837 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: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -286.859252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.859252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.859252 (E_RNA) where: Base-Base interactions energy: -201.882 where: short stacking energy: -84.195 Base-Backbone interact. energy: -0.109 local terms energy: -84.868413 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -13.229 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -25.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -267.442011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.442011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.442011 (E_RNA) where: Base-Base interactions energy: -182.525 where: short stacking energy: -76.680 Base-Backbone interact. energy: 0.483 local terms energy: -85.400046 where: bonds (distance) C4'-P energy: -10.052 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -20.647 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: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -214.510036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.510036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.510036 (E_RNA) where: Base-Base interactions energy: -152.867 where: short stacking energy: -66.035 Base-Backbone interact. energy: -0.192 local terms energy: -61.450608 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -7.282 tors. eta vs tors. theta energy: -9.196 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: 6 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -99.581389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.581389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.581389 (E_RNA) where: Base-Base interactions energy: -38.196 where: short stacking energy: -22.253 Base-Backbone interact. energy: -0.158 local terms energy: -61.227849 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -17.221 flat angles C4'-P-C4' energy: -11.700 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -2.525 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: 397 Temperature: 0.900000 Total energy: -333.810854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.810854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.810854 (E_RNA) where: Base-Base interactions energy: -228.214 where: short stacking energy: -97.444 Base-Backbone interact. energy: -0.642 local terms energy: -104.954748 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -27.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -324.233352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.233352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.233352 (E_RNA) where: Base-Base interactions energy: -236.441 where: short stacking energy: -98.051 Base-Backbone interact. energy: -0.007 local terms energy: -87.785420 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -7.568 tors. eta vs tors. theta energy: -26.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -324.521656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.521656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.521656 (E_RNA) where: Base-Base interactions energy: -233.049 where: short stacking energy: -99.102 Base-Backbone interact. energy: -0.004 local terms energy: -91.469015 where: bonds (distance) C4'-P energy: -12.610 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -29.978 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: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -313.225433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.225433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.225433 (E_RNA) where: Base-Base interactions energy: -221.090 where: short stacking energy: -88.539 Base-Backbone interact. energy: -0.737 local terms energy: -91.398535 where: bonds (distance) C4'-P energy: -15.935 bonds (distance) P-C4' energy: -15.113 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -23.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -313.735162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.735162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.735162 (E_RNA) where: Base-Base interactions energy: -214.152 where: short stacking energy: -94.575 Base-Backbone interact. energy: -0.019 local terms energy: -99.564850 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -26.592 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: 6, replica: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -311.308715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.308715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.308715 (E_RNA) where: Base-Base interactions energy: -217.569 where: short stacking energy: -91.078 Base-Backbone interact. energy: -0.618 local terms energy: -93.121412 where: bonds (distance) C4'-P energy: -13.980 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -29.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -285.810834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.810834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.810834 (E_RNA) where: Base-Base interactions energy: -202.715 where: short stacking energy: -78.465 Base-Backbone interact. energy: -0.265 local terms energy: -82.830446 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -21.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -273.946595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.946595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.946595 (E_RNA) where: Base-Base interactions energy: -187.944 where: short stacking energy: -79.332 Base-Backbone interact. energy: -0.263 local terms energy: -85.740244 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -25.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -223.314798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.314798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.314798 (E_RNA) where: Base-Base interactions energy: -146.669 where: short stacking energy: -65.312 Base-Backbone interact. energy: 1.002 local terms energy: -77.647868 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -15.435 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: 6 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -106.549680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.549680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.549680 (E_RNA) where: Base-Base interactions energy: -50.675 where: short stacking energy: -34.689 Base-Backbone interact. energy: -0.203 local terms energy: -55.672048 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -11.101 flat angles P-C4'-P energy: -8.432 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: 1, replica: 8 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -339.273607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.273607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.273607 (E_RNA) where: Base-Base interactions energy: -238.324 where: short stacking energy: -100.154 Base-Backbone interact. energy: -0.004 local terms energy: -100.944979 where: bonds (distance) C4'-P energy: -12.227 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -28.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -325.748340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.748340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.748340 (E_RNA) where: Base-Base interactions energy: -227.304 where: short stacking energy: -96.909 Base-Backbone interact. energy: -0.809 local terms energy: -97.635738 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -29.995 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: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -323.893556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.893556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.893556 (E_RNA) where: Base-Base interactions energy: -226.943 where: short stacking energy: -88.931 Base-Backbone interact. energy: -0.174 local terms energy: -96.776075 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -25.692 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: 398 Temperature: 1.050000 Total energy: -316.583783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.583783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.583783 (E_RNA) where: Base-Base interactions energy: -223.369 where: short stacking energy: -95.520 Base-Backbone interact. energy: -0.003 local terms energy: -93.211653 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -27.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -304.625364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.625364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.625364 (E_RNA) where: Base-Base interactions energy: -203.048 where: short stacking energy: -85.265 Base-Backbone interact. energy: -0.194 local terms energy: -101.383192 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -23.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -300.188378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.188378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.188378 (E_RNA) where: Base-Base interactions energy: -212.050 where: short stacking energy: -87.945 Base-Backbone interact. energy: -0.376 local terms energy: -87.762173 where: bonds (distance) C4'-P energy: -9.893 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -25.742 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: 7, replica: 9 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -296.472726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.472726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.472726 (E_RNA) where: Base-Base interactions energy: -212.977 where: short stacking energy: -84.376 Base-Backbone interact. energy: 0.115 local terms energy: -83.611240 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -22.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -275.817726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.817726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.817726 (E_RNA) where: Base-Base interactions energy: -191.821 where: short stacking energy: -78.231 Base-Backbone interact. energy: -0.309 local terms energy: -83.687701 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -12.151 flat angles C4'-P-C4' energy: -21.660 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -20.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -197.453834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.453834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.453834 (E_RNA) where: Base-Base interactions energy: -131.167 where: short stacking energy: -52.103 Base-Backbone interact. energy: -0.728 local terms energy: -65.558662 where: bonds (distance) C4'-P energy: -13.869 bonds (distance) P-C4' energy: -17.359 flat angles C4'-P-C4' energy: -11.784 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -11.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -96.123549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.123549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.123549 (E_RNA) where: Base-Base interactions energy: -30.085 where: short stacking energy: -28.236 Base-Backbone interact. energy: -1.052 local terms energy: -64.986635 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -12.852 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -4.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -335.755053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.755053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.755053 (E_RNA) where: Base-Base interactions energy: -230.620 where: short stacking energy: -94.293 Base-Backbone interact. energy: -0.968 local terms energy: -104.167510 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -28.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -329.293448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.293448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.293448 (E_RNA) where: Base-Base interactions energy: -227.961 where: short stacking energy: -93.547 Base-Backbone interact. energy: -0.802 local terms energy: -100.530946 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -19.701 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -28.303 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: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -322.044409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.044409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.044409 (E_RNA) where: Base-Base interactions energy: -234.421 where: short stacking energy: -92.386 Base-Backbone interact. energy: -0.521 local terms energy: -87.101820 where: bonds (distance) C4'-P energy: -11.717 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -23.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -315.713259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.713259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.713259 (E_RNA) where: Base-Base interactions energy: -224.502 where: short stacking energy: -96.540 Base-Backbone interact. energy: -0.006 local terms energy: -91.204902 where: bonds (distance) C4'-P energy: -7.794 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -22.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -312.706624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.706624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.706624 (E_RNA) where: Base-Base interactions energy: -221.718 where: short stacking energy: -91.854 Base-Backbone interact. energy: -0.003 local terms energy: -90.985966 where: bonds (distance) C4'-P energy: -17.631 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -23.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -296.960263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.960263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.960263 (E_RNA) where: Base-Base interactions energy: -208.355 where: short stacking energy: -88.329 Base-Backbone interact. energy: -0.097 local terms energy: -88.508649 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -26.870 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: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -297.728061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.728061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.728061 (E_RNA) where: Base-Base interactions energy: -205.295 where: short stacking energy: -84.015 Base-Backbone interact. energy: -0.401 local terms energy: -92.031847 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -21.161 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: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -294.394425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.394425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.394425 (E_RNA) where: Base-Base interactions energy: -207.306 where: short stacking energy: -82.168 Base-Backbone interact. energy: -1.057 local terms energy: -86.031692 where: bonds (distance) C4'-P energy: -11.319 bonds (distance) P-C4' energy: -15.550 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -16.336 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: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -223.811760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.811760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.811760 (E_RNA) where: Base-Base interactions energy: -150.333 where: short stacking energy: -61.658 Base-Backbone interact. energy: -0.383 local terms energy: -73.095220 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -15.979 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -11.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -84.523266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.523266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.523266 (E_RNA) where: Base-Base interactions energy: -28.458 where: short stacking energy: -28.458 Base-Backbone interact. energy: -0.111 local terms energy: -55.954820 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -8.254 flat angles C4'-P-C4' energy: -18.466 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -4.145 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: 1, replica: 8 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -335.959220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.959220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.959220 (E_RNA) where: Base-Base interactions energy: -236.356 where: short stacking energy: -100.173 Base-Backbone interact. energy: -0.004 local terms energy: -99.598957 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -28.523 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: 10 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -327.608663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.608663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.608663 (E_RNA) where: Base-Base interactions energy: -230.079 where: short stacking energy: -97.530 Base-Backbone interact. energy: -0.001 local terms energy: -97.528409 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -18.368 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -28.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -316.456370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.456370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.456370 (E_RNA) where: Base-Base interactions energy: -227.614 where: short stacking energy: -97.744 Base-Backbone interact. energy: -0.002 local terms energy: -88.840772 where: bonds (distance) C4'-P energy: -12.100 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: -26.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -311.963091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.963091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.963091 (E_RNA) where: Base-Base interactions energy: -217.212 where: short stacking energy: -86.945 Base-Backbone interact. energy: -0.910 local terms energy: -93.841010 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -21.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -308.084580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.084580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.084580 (E_RNA) where: Base-Base interactions energy: -216.844 where: short stacking energy: -88.866 Base-Backbone interact. energy: -0.144 local terms energy: -91.096669 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -10.916 tors. eta vs tors. theta energy: -24.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -287.397649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.397649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.397649 (E_RNA) where: Base-Base interactions energy: -201.067 where: short stacking energy: -85.853 Base-Backbone interact. energy: -0.314 local terms energy: -86.017260 where: bonds (distance) C4'-P energy: -16.668 bonds (distance) P-C4' energy: -13.586 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -19.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -295.045343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.045343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.045343 (E_RNA) where: Base-Base interactions energy: -210.858 where: short stacking energy: -86.085 Base-Backbone interact. energy: -0.405 local terms energy: -83.782069 where: bonds (distance) C4'-P energy: -7.267 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -19.520 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -25.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -271.342589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.342589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.342589 (E_RNA) where: Base-Base interactions energy: -191.939 where: short stacking energy: -78.960 Base-Backbone interact. energy: -0.129 local terms energy: -79.274551 where: bonds (distance) C4'-P energy: -14.595 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -13.267 flat angles P-C4'-P energy: -10.943 tors. eta vs tors. theta energy: -24.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -233.957530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.957530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.957530 (E_RNA) where: Base-Base interactions energy: -162.873 where: short stacking energy: -72.516 Base-Backbone interact. energy: -0.154 local terms energy: -70.930860 where: bonds (distance) C4'-P energy: -12.864 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -15.539 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: -16.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -92.669759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.669759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.669759 (E_RNA) where: Base-Base interactions energy: -34.253 where: short stacking energy: -32.298 Base-Backbone interact. energy: -0.249 local terms energy: -58.167875 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -12.855 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: 0.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -337.823292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.823292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.823292 (E_RNA) where: Base-Base interactions energy: -244.426 where: short stacking energy: -90.034 Base-Backbone interact. energy: -0.151 local terms energy: -93.246823 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -25.861 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: 5 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -324.557866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.557866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.557866 (E_RNA) where: Base-Base interactions energy: -221.656 where: short stacking energy: -100.632 Base-Backbone interact. energy: -0.007 local terms energy: -102.894305 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -25.291 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: 10 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -313.521727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.521727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.521727 (E_RNA) where: Base-Base interactions energy: -215.803 where: short stacking energy: -86.230 Base-Backbone interact. energy: -0.132 local terms energy: -97.586938 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -18.815 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -23.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -322.295519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.295519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.295519 (E_RNA) where: Base-Base interactions energy: -223.568 where: short stacking energy: -88.795 Base-Backbone interact. energy: -0.012 local terms energy: -98.715660 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -22.291 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -28.793 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: 5, replica: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -317.078839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.078839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.078839 (E_RNA) where: Base-Base interactions energy: -218.532 where: short stacking energy: -86.889 Base-Backbone interact. energy: -0.003 local terms energy: -98.544277 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -26.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -299.202371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.202371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.202371 (E_RNA) where: Base-Base interactions energy: -204.163 where: short stacking energy: -84.118 Base-Backbone interact. energy: -0.032 local terms energy: -95.007944 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -26.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -272.071143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.071143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.071143 (E_RNA) where: Base-Base interactions energy: -185.615 where: short stacking energy: -75.359 Base-Backbone interact. energy: -0.457 local terms energy: -85.998716 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -19.046 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -17.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -263.898639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.898639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.898639 (E_RNA) where: Base-Base interactions energy: -185.353 where: short stacking energy: -73.272 Base-Backbone interact. energy: -1.047 local terms energy: -77.499085 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -12.273 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -21.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -242.578639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.578639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.578639 (E_RNA) where: Base-Base interactions energy: -165.506 where: short stacking energy: -66.043 Base-Backbone interact. energy: -0.682 local terms energy: -76.390834 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -13.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -93.673013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.673013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.673013 (E_RNA) where: Base-Base interactions energy: -30.116 where: short stacking energy: -25.612 Base-Backbone interact. energy: 0.166 local terms energy: -63.723109 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -10.708 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -4.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -338.181432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.181432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.181432 (E_RNA) where: Base-Base interactions energy: -240.462 where: short stacking energy: -95.003 Base-Backbone interact. energy: -0.183 local terms energy: -97.536202 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -24.986 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: 5 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -329.007074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.007074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.007074 (E_RNA) where: Base-Base interactions energy: -229.018 where: short stacking energy: -94.515 Base-Backbone interact. energy: -0.001 local terms energy: -99.988200 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -17.392 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -27.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -316.130666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.130666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.130666 (E_RNA) where: Base-Base interactions energy: -224.071 where: short stacking energy: -91.872 Base-Backbone interact. energy: -0.022 local terms energy: -92.038355 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -18.259 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -25.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -314.050152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.050152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.050152 (E_RNA) where: Base-Base interactions energy: -222.547 where: short stacking energy: -95.087 Base-Backbone interact. energy: -0.048 local terms energy: -91.454924 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -25.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -309.092566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.092566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.092566 (E_RNA) where: Base-Base interactions energy: -214.906 where: short stacking energy: -91.020 Base-Backbone interact. energy: -1.858 local terms energy: -92.328176 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -28.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -302.154806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.154806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.154806 (E_RNA) where: Base-Base interactions energy: -205.375 where: short stacking energy: -84.420 Base-Backbone interact. energy: -0.239 local terms energy: -96.541191 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -25.812 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: 7, replica: 3 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -286.024491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.024491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.024491 (E_RNA) where: Base-Base interactions energy: -198.637 where: short stacking energy: -82.467 Base-Backbone interact. energy: -0.004 local terms energy: -87.383847 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -20.427 flat angles P-C4'-P energy: -4.594 tors. eta vs tors. theta energy: -27.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -279.659295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.659295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.659295 (E_RNA) where: Base-Base interactions energy: -188.750 where: short stacking energy: -76.855 Base-Backbone interact. energy: -0.283 local terms energy: -90.626213 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -21.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -220.822253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.822253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.822253 (E_RNA) where: Base-Base interactions energy: -152.482 where: short stacking energy: -62.398 Base-Backbone interact. energy: -0.120 local terms energy: -68.220049 where: bonds (distance) C4'-P energy: -10.973 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -7.484 tors. eta vs tors. theta energy: -13.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -95.465526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.465526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.465526 (E_RNA) where: Base-Base interactions energy: -35.779 where: short stacking energy: -33.016 Base-Backbone interact. energy: 0.154 local terms energy: -59.840350 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: 0.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -341.124950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.124950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.124950 (E_RNA) where: Base-Base interactions energy: -240.049 where: short stacking energy: -90.967 Base-Backbone interact. energy: -0.595 local terms energy: -100.481118 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -11.600 tors. eta vs tors. theta energy: -27.691 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: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -307.867422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.867422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.867422 (E_RNA) where: Base-Base interactions energy: -215.737 where: short stacking energy: -90.072 Base-Backbone interact. energy: -1.210 local terms energy: -90.919880 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -21.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -308.599061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.599061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.599061 (E_RNA) where: Base-Base interactions energy: -223.211 where: short stacking energy: -93.105 Base-Backbone interact. energy: -0.119 local terms energy: -85.269454 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -22.233 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: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -316.295099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.295099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.295099 (E_RNA) where: Base-Base interactions energy: -213.887 where: short stacking energy: -84.585 Base-Backbone interact. energy: -0.033 local terms energy: -102.375194 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -14.288 tors. eta vs tors. theta energy: -27.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -305.830760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.830760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.830760 (E_RNA) where: Base-Base interactions energy: -219.403 where: short stacking energy: -92.396 Base-Backbone interact. energy: -0.060 local terms energy: -86.368059 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -20.742 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -25.921 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: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -289.446744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.446744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.446744 (E_RNA) where: Base-Base interactions energy: -203.664 where: short stacking energy: -84.406 Base-Backbone interact. energy: -0.178 local terms energy: -85.604877 where: bonds (distance) C4'-P energy: -16.674 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -23.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -296.433290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.433290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.433290 (E_RNA) where: Base-Base interactions energy: -212.091 where: short stacking energy: -89.743 Base-Backbone interact. energy: -0.360 local terms energy: -83.981447 where: bonds (distance) C4'-P energy: -10.198 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: -26.159 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: 8, replica: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -295.973872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.973872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.973872 (E_RNA) where: Base-Base interactions energy: -211.102 where: short stacking energy: -85.558 Base-Backbone interact. energy: -0.043 local terms energy: -84.828566 where: bonds (distance) C4'-P energy: -9.788 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -21.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -254.702659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.702659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.702659 (E_RNA) where: Base-Base interactions energy: -170.908 where: short stacking energy: -69.147 Base-Backbone interact. energy: -0.241 local terms energy: -83.552840 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -17.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -90.213576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.213576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.213576 (E_RNA) where: Base-Base interactions energy: -30.780 where: short stacking energy: -27.608 Base-Backbone interact. energy: -0.356 local terms energy: -59.077413 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -9.635 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -1.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -335.188488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.188488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.188488 (E_RNA) where: Base-Base interactions energy: -226.200 where: short stacking energy: -99.745 Base-Backbone interact. energy: -0.032 local terms energy: -108.956225 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -28.440 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: 10 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -318.803103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.803103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.803103 (E_RNA) where: Base-Base interactions energy: -220.280 where: short stacking energy: -95.786 Base-Backbone interact. energy: -0.000 local terms energy: -98.522720 where: bonds (distance) C4'-P energy: -15.507 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -27.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -315.211564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.211564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.211564 (E_RNA) where: Base-Base interactions energy: -219.385 where: short stacking energy: -88.922 Base-Backbone interact. energy: -0.254 local terms energy: -95.572941 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -25.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -309.235626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.235626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.235626 (E_RNA) where: Base-Base interactions energy: -208.207 where: short stacking energy: -87.326 Base-Backbone interact. energy: -0.074 local terms energy: -100.954401 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -29.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -299.553770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.553770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.553770 (E_RNA) where: Base-Base interactions energy: -207.971 where: short stacking energy: -89.538 Base-Backbone interact. energy: -0.293 local terms energy: -91.289924 where: bonds (distance) C4'-P energy: -14.564 bonds (distance) P-C4' energy: -14.629 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -25.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -288.354918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.354918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.354918 (E_RNA) where: Base-Base interactions energy: -199.925 where: short stacking energy: -82.095 Base-Backbone interact. energy: 0.892 local terms energy: -89.321190 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -21.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -295.553878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.553878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.553878 (E_RNA) where: Base-Base interactions energy: -208.205 where: short stacking energy: -87.071 Base-Backbone interact. energy: -0.006 local terms energy: -87.342640 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -25.981 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: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -274.374157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.374157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.374157 (E_RNA) where: Base-Base interactions energy: -193.307 where: short stacking energy: -81.660 Base-Backbone interact. energy: -0.294 local terms energy: -80.772349 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -11.750 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -23.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -260.880187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.880187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.880187 (E_RNA) where: Base-Base interactions energy: -172.365 where: short stacking energy: -63.703 Base-Backbone interact. energy: -0.653 local terms energy: -87.862313 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -20.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -88.418924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.418924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.418924 (E_RNA) where: Base-Base interactions energy: -55.869 where: short stacking energy: -32.495 Base-Backbone interact. energy: 0.678 local terms energy: -33.227824 where: bonds (distance) C4'-P energy: -8.983 bonds (distance) P-C4' energy: -13.505 flat angles C4'-P-C4' energy: -7.061 flat angles P-C4'-P energy: -7.317 tors. eta vs tors. theta energy: 3.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -328.949865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.949865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.949865 (E_RNA) where: Base-Base interactions energy: -228.219 where: short stacking energy: -99.695 Base-Backbone interact. energy: -0.060 local terms energy: -100.670799 where: bonds (distance) C4'-P energy: -12.592 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -29.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -326.839844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.839844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.839844 (E_RNA) where: Base-Base interactions energy: -225.120 where: short stacking energy: -97.532 Base-Backbone interact. energy: -0.025 local terms energy: -101.695235 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -26.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -321.459750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.459750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.459750 (E_RNA) where: Base-Base interactions energy: -218.144 where: short stacking energy: -95.973 Base-Backbone interact. energy: -0.013 local terms energy: -103.302635 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -27.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -322.566969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.566969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.566969 (E_RNA) where: Base-Base interactions energy: -228.957 where: short stacking energy: -84.847 Base-Backbone interact. energy: -0.094 local terms energy: -93.516136 where: bonds (distance) C4'-P energy: -17.113 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -24.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -313.991984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.991984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.991984 (E_RNA) where: Base-Base interactions energy: -219.562 where: short stacking energy: -88.932 Base-Backbone interact. energy: -0.089 local terms energy: -94.341171 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -14.433 tors. eta vs tors. theta energy: -25.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -284.165314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.165314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.165314 (E_RNA) where: Base-Base interactions energy: -197.951 where: short stacking energy: -79.713 Base-Backbone interact. energy: -0.052 local terms energy: -86.161542 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -10.316 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -23.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -290.634498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.634498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.634498 (E_RNA) where: Base-Base interactions energy: -208.698 where: short stacking energy: -73.349 Base-Backbone interact. energy: -0.523 local terms energy: -81.413951 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -17.430 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -14.143 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: 7 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -281.040422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.040422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.040422 (E_RNA) where: Base-Base interactions energy: -188.914 where: short stacking energy: -80.166 Base-Backbone interact. energy: -0.065 local terms energy: -92.060894 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -15.477 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -23.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -280.740033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.740033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.740033 (E_RNA) where: Base-Base interactions energy: -194.007 where: short stacking energy: -76.200 Base-Backbone interact. energy: -0.005 local terms energy: -86.727866 where: bonds (distance) C4'-P energy: -12.589 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -13.145 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: 10, replica: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -95.036330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.036330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.036330 (E_RNA) where: Base-Base interactions energy: -42.235 where: short stacking energy: -18.432 Base-Backbone interact. energy: 0.657 local terms energy: -53.458236 where: bonds (distance) C4'-P energy: -12.605 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: 4.335 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: 10 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -334.998886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.998886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.998886 (E_RNA) where: Base-Base interactions energy: -231.277 where: short stacking energy: -99.729 Base-Backbone interact. energy: -0.509 local terms energy: -103.213407 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -17.647 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -27.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -331.480057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.480057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.480057 (E_RNA) where: Base-Base interactions energy: -236.231 where: short stacking energy: -98.934 Base-Backbone interact. energy: -1.501 local terms energy: -93.748153 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: -28.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -324.130495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.130495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.130495 (E_RNA) where: Base-Base interactions energy: -236.235 where: short stacking energy: -84.298 Base-Backbone interact. energy: -0.208 local terms energy: -87.687173 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -16.177 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -14.254 tors. eta vs tors. theta energy: -22.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -316.190082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.190082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.190082 (E_RNA) where: Base-Base interactions energy: -215.335 where: short stacking energy: -92.587 Base-Backbone interact. energy: -0.127 local terms energy: -100.727487 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -20.750 flat angles P-C4'-P energy: -15.435 tors. eta vs tors. theta energy: -26.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -310.246853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.246853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.246853 (E_RNA) where: Base-Base interactions energy: -224.215 where: short stacking energy: -86.327 Base-Backbone interact. energy: -0.344 local terms energy: -85.688417 where: bonds (distance) C4'-P energy: -10.460 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -23.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -290.335544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.335544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.335544 (E_RNA) where: Base-Base interactions energy: -205.980 where: short stacking energy: -87.705 Base-Backbone interact. energy: -1.102 local terms energy: -83.254160 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -21.725 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: 406 Temperature: 1.200000 Total energy: -287.202923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.202923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.202923 (E_RNA) where: Base-Base interactions energy: -205.679 where: short stacking energy: -82.537 Base-Backbone interact. energy: -0.187 local terms energy: -81.336703 where: bonds (distance) C4'-P energy: -9.908 bonds (distance) P-C4' energy: -16.784 flat angles C4'-P-C4' energy: -17.324 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -23.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -260.464968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.464968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.464968 (E_RNA) where: Base-Base interactions energy: -180.976 where: short stacking energy: -72.487 Base-Backbone interact. energy: -0.300 local terms energy: -79.188956 where: bonds (distance) C4'-P energy: -11.759 bonds (distance) P-C4' energy: -13.595 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -19.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -117.182520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.182520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.182520 (E_RNA) where: Base-Base interactions energy: -61.035 where: short stacking energy: -39.066 Base-Backbone interact. energy: -0.816 local terms energy: -55.331288 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -7.466 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -2.928 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: 10, replica: 1 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -262.871934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.871934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.871934 (E_RNA) where: Base-Base interactions energy: -178.904 where: short stacking energy: -71.734 Base-Backbone interact. energy: -0.100 local terms energy: -83.867581 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -11.592 tors. eta vs tors. theta energy: -20.980 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: 10 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -329.676586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.676586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.676586 (E_RNA) where: Base-Base interactions energy: -228.367 where: short stacking energy: -98.283 Base-Backbone interact. energy: -0.071 local terms energy: -101.238463 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -26.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -320.461287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.461287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.461287 (E_RNA) where: Base-Base interactions energy: -217.058 where: short stacking energy: -96.801 Base-Backbone interact. energy: -0.050 local terms energy: -103.352826 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -27.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -325.361083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.361083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.361083 (E_RNA) where: Base-Base interactions energy: -227.629 where: short stacking energy: -99.632 Base-Backbone interact. energy: -0.007 local terms energy: -97.725626 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -26.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -306.914151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.914151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.914151 (E_RNA) where: Base-Base interactions energy: -208.490 where: short stacking energy: -85.414 Base-Backbone interact. energy: -0.588 local terms energy: -97.836596 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -27.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -307.704406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.704406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.704406 (E_RNA) where: Base-Base interactions energy: -221.724 where: short stacking energy: -96.402 Base-Backbone interact. energy: -1.144 local terms energy: -84.836588 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -24.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -286.179757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.179757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.179757 (E_RNA) where: Base-Base interactions energy: -203.728 where: short stacking energy: -85.092 Base-Backbone interact. energy: -0.626 local terms energy: -81.825160 where: bonds (distance) C4'-P energy: -15.207 bonds (distance) P-C4' energy: -14.034 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -10.271 tors. eta vs tors. theta energy: -23.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -277.203123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.203123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.203123 (E_RNA) where: Base-Base interactions energy: -206.930 where: short stacking energy: -80.855 Base-Backbone interact. energy: -0.855 local terms energy: -69.418171 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -11.452 flat angles C4'-P-C4' energy: -13.423 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: -20.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -245.806977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.806977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.806977 (E_RNA) where: Base-Base interactions energy: -168.248 where: short stacking energy: -80.846 Base-Backbone interact. energy: -0.354 local terms energy: -77.204147 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -18.566 flat angles C4'-P-C4' energy: -16.922 flat angles P-C4'-P energy: -7.390 tors. eta vs tors. theta energy: -17.554 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: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -105.889982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.889982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.889982 (E_RNA) where: Base-Base interactions energy: -43.145 where: short stacking energy: -41.661 Base-Backbone interact. energy: -0.725 local terms energy: -62.019920 where: bonds (distance) C4'-P energy: -10.812 bonds (distance) P-C4' energy: -13.688 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -7.993 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: 1 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -219.188647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.188647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.188647 (E_RNA) where: Base-Base interactions energy: -150.432 where: short stacking energy: -66.089 Base-Backbone interact. energy: 4.903 local terms energy: -73.659043 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -12.053 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -9.952 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: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -328.179025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.179025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.179025 (E_RNA) where: Base-Base interactions energy: -226.493 where: short stacking energy: -98.180 Base-Backbone interact. energy: -0.010 local terms energy: -101.676684 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -28.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -332.832962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.832962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.832962 (E_RNA) where: Base-Base interactions energy: -238.462 where: short stacking energy: -98.342 Base-Backbone interact. energy: -0.471 local terms energy: -93.899715 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -25.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -316.242220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.242220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.242220 (E_RNA) where: Base-Base interactions energy: -220.904 where: short stacking energy: -84.594 Base-Backbone interact. energy: -0.927 local terms energy: -94.410945 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -21.718 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: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -314.553980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.553980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.553980 (E_RNA) where: Base-Base interactions energy: -224.163 where: short stacking energy: -88.887 Base-Backbone interact. energy: -0.400 local terms energy: -89.990907 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -14.087 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: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -297.956080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.956080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.956080 (E_RNA) where: Base-Base interactions energy: -207.848 where: short stacking energy: -76.859 Base-Backbone interact. energy: -0.191 local terms energy: -89.917616 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -22.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -306.099212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.099212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.099212 (E_RNA) where: Base-Base interactions energy: -217.984 where: short stacking energy: -93.247 Base-Backbone interact. energy: -0.004 local terms energy: -88.111733 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -9.273 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -26.296 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: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -280.314720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.314720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.314720 (E_RNA) where: Base-Base interactions energy: -199.960 where: short stacking energy: -78.633 Base-Backbone interact. energy: -0.266 local terms energy: -80.089510 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -15.332 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -16.383 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: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -231.723617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.723617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.723617 (E_RNA) where: Base-Base interactions energy: -153.523 where: short stacking energy: -69.030 Base-Backbone interact. energy: 0.220 local terms energy: -78.420635 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -16.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -239.112811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.112811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.112811 (E_RNA) where: Base-Base interactions energy: -167.624 where: short stacking energy: -74.402 Base-Backbone interact. energy: -0.235 local terms energy: -71.253803 where: bonds (distance) C4'-P energy: -8.630 bonds (distance) P-C4' energy: -14.981 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -19.416 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: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -96.340884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.340884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.340884 (E_RNA) where: Base-Base interactions energy: -38.257 where: short stacking energy: -38.257 Base-Backbone interact. energy: 0.992 local terms energy: -59.075847 where: bonds (distance) C4'-P energy: -16.430 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -11.382 flat angles P-C4'-P energy: -7.756 tors. eta vs tors. theta energy: -4.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -325.328166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.328166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.328166 (E_RNA) where: Base-Base interactions energy: -226.023 where: short stacking energy: -90.908 Base-Backbone interact. energy: -0.084 local terms energy: -99.221333 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -10.817 tors. eta vs tors. theta energy: -30.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -329.007951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.007951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.007951 (E_RNA) where: Base-Base interactions energy: -225.164 where: short stacking energy: -99.912 Base-Backbone interact. energy: -0.685 local terms energy: -103.159460 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -29.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -304.941040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.941040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.941040 (E_RNA) where: Base-Base interactions energy: -210.901 where: short stacking energy: -88.550 Base-Backbone interact. energy: -0.000 local terms energy: -94.039775 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -27.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -315.195062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.195062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.195062 (E_RNA) where: Base-Base interactions energy: -215.202 where: short stacking energy: -87.831 Base-Backbone interact. energy: -0.024 local terms energy: -99.969031 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -28.154 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: 5, replica: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -307.302312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.302312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.302312 (E_RNA) where: Base-Base interactions energy: -216.080 where: short stacking energy: -81.986 Base-Backbone interact. energy: -0.739 local terms energy: -90.482993 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -24.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -305.727389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.727389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.727389 (E_RNA) where: Base-Base interactions energy: -215.502 where: short stacking energy: -89.336 Base-Backbone interact. energy: -0.102 local terms energy: -90.123930 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -11.601 flat angles C4'-P-C4' energy: -20.094 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -26.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -295.406703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.406703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.406703 (E_RNA) where: Base-Base interactions energy: -209.613 where: short stacking energy: -89.341 Base-Backbone interact. energy: -0.100 local terms energy: -85.693570 where: bonds (distance) C4'-P energy: -16.416 bonds (distance) P-C4' energy: -12.988 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -25.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -203.200400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.200400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.200400 (E_RNA) where: Base-Base interactions energy: -138.632 where: short stacking energy: -53.778 Base-Backbone interact. energy: -0.306 local terms energy: -64.262720 where: bonds (distance) C4'-P energy: -10.386 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -9.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -271.008895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.008895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.008895 (E_RNA) where: Base-Base interactions energy: -181.858 where: short stacking energy: -74.209 Base-Backbone interact. energy: -0.087 local terms energy: -89.064619 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -21.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -95.106377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.106377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.106377 (E_RNA) where: Base-Base interactions energy: -45.012 where: short stacking energy: -24.067 Base-Backbone interact. energy: -0.123 local terms energy: -49.971059 where: bonds (distance) C4'-P energy: -11.707 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: 1.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -334.239637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.239637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.239637 (E_RNA) where: Base-Base interactions energy: -228.609 where: short stacking energy: -101.136 Base-Backbone interact. energy: -0.000 local terms energy: -105.630587 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -15.238 tors. eta vs tors. theta energy: -30.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -329.659798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.659798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.659798 (E_RNA) where: Base-Base interactions energy: -230.680 where: short stacking energy: -98.536 Base-Backbone interact. energy: -0.656 local terms energy: -98.323348 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -27.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -318.617850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.617850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.617850 (E_RNA) where: Base-Base interactions energy: -222.556 where: short stacking energy: -85.358 Base-Backbone interact. energy: -0.007 local terms energy: -96.055036 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -28.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -325.429119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.429119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.429119 (E_RNA) where: Base-Base interactions energy: -233.772 where: short stacking energy: -92.353 Base-Backbone interact. energy: -0.163 local terms energy: -91.494618 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -16.370 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -8.788 tors. eta vs tors. theta energy: -27.811 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: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -311.282814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.282814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.282814 (E_RNA) where: Base-Base interactions energy: -216.115 where: short stacking energy: -83.984 Base-Backbone interact. energy: -0.001 local terms energy: -95.166822 where: bonds (distance) C4'-P energy: -19.972 bonds (distance) P-C4' energy: -18.459 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -23.556 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: 6, replica: 8 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -303.737279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.737279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.737279 (E_RNA) where: Base-Base interactions energy: -201.922 where: short stacking energy: -88.147 Base-Backbone interact. energy: -0.010 local terms energy: -101.805274 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -27.881 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: 7, replica: 7 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -294.421258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.421258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.421258 (E_RNA) where: Base-Base interactions energy: -201.729 where: short stacking energy: -85.344 Base-Backbone interact. energy: -0.083 local terms energy: -92.609264 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -28.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -223.311491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.311491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.311491 (E_RNA) where: Base-Base interactions energy: -144.645 where: short stacking energy: -65.834 Base-Backbone interact. energy: -0.246 local terms energy: -78.421135 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -8.915 tors. eta vs tors. theta energy: -17.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -275.451949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.451949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.451949 (E_RNA) where: Base-Base interactions energy: -195.239 where: short stacking energy: -82.965 Base-Backbone interact. energy: -0.001 local terms energy: -80.212285 where: bonds (distance) C4'-P energy: -14.379 bonds (distance) P-C4' energy: -19.181 flat angles C4'-P-C4' energy: -13.129 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -23.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -86.521935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.521935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.521935 (E_RNA) where: Base-Base interactions energy: -25.125 where: short stacking energy: -19.294 Base-Backbone interact. energy: 0.069 local terms energy: -61.465756 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -2.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -330.214963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.214963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.214963 (E_RNA) where: Base-Base interactions energy: -235.002 where: short stacking energy: -97.237 Base-Backbone interact. energy: -0.006 local terms energy: -95.207110 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -14.502 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -27.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -326.876101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.876101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.876101 (E_RNA) where: Base-Base interactions energy: -227.588 where: short stacking energy: -94.554 Base-Backbone interact. energy: -0.668 local terms energy: -98.620122 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -20.004 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -25.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -319.985012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.985012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.985012 (E_RNA) where: Base-Base interactions energy: -219.283 where: short stacking energy: -97.301 Base-Backbone interact. energy: -0.035 local terms energy: -100.666508 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -27.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -318.978107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.978107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.978107 (E_RNA) where: Base-Base interactions energy: -222.488 where: short stacking energy: -102.504 Base-Backbone interact. energy: 5.967 local terms energy: -102.457262 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -20.854 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -29.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -305.538072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.538072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.538072 (E_RNA) where: Base-Base interactions energy: -212.108 where: short stacking energy: -91.693 Base-Backbone interact. energy: 0.187 local terms energy: -93.617283 where: bonds (distance) C4'-P energy: -12.663 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -31.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -304.674835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.674835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.674835 (E_RNA) where: Base-Base interactions energy: -217.434 where: short stacking energy: -88.659 Base-Backbone interact. energy: -0.621 local terms energy: -86.620169 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -6.822 tors. eta vs tors. theta energy: -24.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -281.995122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.995122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.995122 (E_RNA) where: Base-Base interactions energy: -198.162 where: short stacking energy: -82.169 Base-Backbone interact. energy: -0.156 local terms energy: -83.677347 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -10.327 flat angles C4'-P-C4' energy: -18.542 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -22.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -271.724888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.724888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.724888 (E_RNA) where: Base-Base interactions energy: -185.933 where: short stacking energy: -79.172 Base-Backbone interact. energy: -0.082 local terms energy: -85.709387 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -22.975 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: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -223.665310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.665310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.665310 (E_RNA) where: Base-Base interactions energy: -148.492 where: short stacking energy: -61.379 Base-Backbone interact. energy: -0.118 local terms energy: -75.055472 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -12.743 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -16.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -87.754739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.754739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.754739 (E_RNA) where: Base-Base interactions energy: -27.839 where: short stacking energy: -27.839 Base-Backbone interact. energy: -0.525 local terms energy: -59.391253 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -14.699 flat angles C4'-P-C4' energy: -21.210 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: 6.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -329.239532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.239532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.239532 (E_RNA) where: Base-Base interactions energy: -226.607 where: short stacking energy: -99.584 Base-Backbone interact. energy: -0.000 local terms energy: -102.632391 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -26.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -318.624947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.624947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.624947 (E_RNA) where: Base-Base interactions energy: -218.682 where: short stacking energy: -91.143 Base-Backbone interact. energy: -0.463 local terms energy: -99.480513 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -27.012 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: 3, replica: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -322.211683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.211683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.211683 (E_RNA) where: Base-Base interactions energy: -221.873 where: short stacking energy: -88.593 Base-Backbone interact. energy: -0.039 local terms energy: -100.300031 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -24.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -318.468253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.468253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.468253 (E_RNA) where: Base-Base interactions energy: -225.675 where: short stacking energy: -97.233 Base-Backbone interact. energy: -0.003 local terms energy: -92.790693 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -25.942 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: 3 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -309.494510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.494510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.494510 (E_RNA) where: Base-Base interactions energy: -214.268 where: short stacking energy: -89.008 Base-Backbone interact. energy: -0.042 local terms energy: -95.184144 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -27.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -299.581243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.581243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.581243 (E_RNA) where: Base-Base interactions energy: -215.741 where: short stacking energy: -81.206 Base-Backbone interact. energy: -0.032 local terms energy: -83.808571 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -23.947 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: 412 Temperature: 1.200000 Total energy: -298.073317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.073317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.073317 (E_RNA) where: Base-Base interactions energy: -204.992 where: short stacking energy: -89.481 Base-Backbone interact. energy: -0.287 local terms energy: -92.794936 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -24.410 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: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -282.606846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.606846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.606846 (E_RNA) where: Base-Base interactions energy: -194.827 where: short stacking energy: -78.568 Base-Backbone interact. energy: -0.127 local terms energy: -87.653433 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -21.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -205.031353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.031353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.031353 (E_RNA) where: Base-Base interactions energy: -131.537 where: short stacking energy: -50.323 Base-Backbone interact. energy: -0.209 local terms energy: -73.285312 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -5.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -89.032508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.032508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.032508 (E_RNA) where: Base-Base interactions energy: -35.248 where: short stacking energy: -25.547 Base-Backbone interact. energy: -0.613 local terms energy: -53.170955 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -8.050 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: 1.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -334.281745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.281745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.281745 (E_RNA) where: Base-Base interactions energy: -229.985 where: short stacking energy: -99.238 Base-Backbone interact. energy: -0.084 local terms energy: -104.212425 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -29.887 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: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -327.954019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.954019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.954019 (E_RNA) where: Base-Base interactions energy: -236.483 where: short stacking energy: -93.045 Base-Backbone interact. energy: -0.177 local terms energy: -91.294170 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -24.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -317.288497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.288497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.288497 (E_RNA) where: Base-Base interactions energy: -224.748 where: short stacking energy: -92.968 Base-Backbone interact. energy: -0.083 local terms energy: -92.457187 where: bonds (distance) C4'-P energy: -12.493 bonds (distance) P-C4' energy: -20.920 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -26.550 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: 3 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -316.850122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.850122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.850122 (E_RNA) where: Base-Base interactions energy: -221.880 where: short stacking energy: -89.072 Base-Backbone interact. energy: 0.178 local terms energy: -95.148368 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -24.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -319.157653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.157653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.157653 (E_RNA) where: Base-Base interactions energy: -226.559 where: short stacking energy: -95.238 Base-Backbone interact. energy: -0.336 local terms energy: -92.262529 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -29.421 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: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -299.016422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.016422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.016422 (E_RNA) where: Base-Base interactions energy: -207.578 where: short stacking energy: -85.488 Base-Backbone interact. energy: -0.026 local terms energy: -91.412192 where: bonds (distance) C4'-P energy: -16.027 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -22.500 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: 413 Temperature: 1.200000 Total energy: -299.500327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.500327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.500327 (E_RNA) where: Base-Base interactions energy: -221.421 where: short stacking energy: -95.237 Base-Backbone interact. energy: -0.003 local terms energy: -78.076387 where: bonds (distance) C4'-P energy: -9.521 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -23.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -274.329335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.329335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.329335 (E_RNA) where: Base-Base interactions energy: -190.128 where: short stacking energy: -77.909 Base-Backbone interact. energy: -0.056 local terms energy: -84.145548 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -17.343 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -21.994 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: 1 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -228.588999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.588999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.588999 (E_RNA) where: Base-Base interactions energy: -151.496 where: short stacking energy: -69.232 Base-Backbone interact. energy: -0.171 local terms energy: -76.922343 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -15.137 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -13.195 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: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -89.285137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.285137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.285137 (E_RNA) where: Base-Base interactions energy: -42.370 where: short stacking energy: -31.044 Base-Backbone interact. energy: 2.967 local terms energy: -49.882356 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -12.561 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -8.738 tors. eta vs tors. theta energy: 1.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -336.017413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.017413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.017413 (E_RNA) where: Base-Base interactions energy: -236.177 where: short stacking energy: -103.622 Base-Backbone interact. energy: -0.003 local terms energy: -99.838130 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -27.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -331.941380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.941380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.941380 (E_RNA) where: Base-Base interactions energy: -228.587 where: short stacking energy: -97.654 Base-Backbone interact. energy: -0.604 local terms energy: -102.750249 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -29.064 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: 414 Temperature: 1.000000 Total energy: -327.161508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.161508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.161508 (E_RNA) where: Base-Base interactions energy: -228.490 where: short stacking energy: -93.506 Base-Backbone interact. energy: -0.400 local terms energy: -98.271618 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -18.919 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -28.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -321.464863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.464863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.464863 (E_RNA) where: Base-Base interactions energy: -221.539 where: short stacking energy: -93.091 Base-Backbone interact. energy: 0.033 local terms energy: -99.958739 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -26.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -318.591301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.591301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.591301 (E_RNA) where: Base-Base interactions energy: -231.650 where: short stacking energy: -83.291 Base-Backbone interact. energy: -0.166 local terms energy: -86.775224 where: bonds (distance) C4'-P energy: -15.921 bonds (distance) P-C4' energy: -14.721 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -23.792 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: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -298.986459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.986459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.986459 (E_RNA) where: Base-Base interactions energy: -198.394 where: short stacking energy: -80.419 Base-Backbone interact. energy: -1.394 local terms energy: -99.198704 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -23.030 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: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -288.254913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.254913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.254913 (E_RNA) where: Base-Base interactions energy: -206.877 where: short stacking energy: -81.385 Base-Backbone interact. energy: -0.309 local terms energy: -81.068778 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -19.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -303.631054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.631054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.631054 (E_RNA) where: Base-Base interactions energy: -206.666 where: short stacking energy: -86.988 Base-Backbone interact. energy: -0.020 local terms energy: -96.945195 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -26.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -220.495104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.495104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.495104 (E_RNA) where: Base-Base interactions energy: -150.424 where: short stacking energy: -62.935 Base-Backbone interact. energy: -0.292 local terms energy: -69.779494 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -11.215 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -18.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -96.619415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.619415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.619415 (E_RNA) where: Base-Base interactions energy: -29.486 where: short stacking energy: -27.496 Base-Backbone interact. energy: -0.108 local terms energy: -67.025063 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -9.692 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -7.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -332.129300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.129300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.129300 (E_RNA) where: Base-Base interactions energy: -231.192 where: short stacking energy: -100.947 Base-Backbone interact. energy: -0.345 local terms energy: -100.591513 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -10.347 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: 2, replica: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -323.058205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.058205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.058205 (E_RNA) where: Base-Base interactions energy: -226.330 where: short stacking energy: -93.099 Base-Backbone interact. energy: -0.012 local terms energy: -96.716123 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -25.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -313.166796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.166796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.166796 (E_RNA) where: Base-Base interactions energy: -210.114 where: short stacking energy: -86.797 Base-Backbone interact. energy: -0.212 local terms energy: -102.840889 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -28.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -319.112214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.112214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.112214 (E_RNA) where: Base-Base interactions energy: -222.058 where: short stacking energy: -82.531 Base-Backbone interact. energy: -0.158 local terms energy: -96.896249 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -25.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -313.542394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.542394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.542394 (E_RNA) where: Base-Base interactions energy: -215.056 where: short stacking energy: -91.277 Base-Backbone interact. energy: 1.166 local terms energy: -99.652307 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -30.045 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: 9 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -290.661263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.661263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.661263 (E_RNA) where: Base-Base interactions energy: -195.965 where: short stacking energy: -83.017 Base-Backbone interact. energy: -0.031 local terms energy: -94.665549 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -20.102 flat angles C4'-P-C4' energy: -21.061 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -20.256 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: 7, replica: 10 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -284.405207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.405207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.405207 (E_RNA) where: Base-Base interactions energy: -200.029 where: short stacking energy: -85.951 Base-Backbone interact. energy: -0.149 local terms energy: -84.227187 where: bonds (distance) C4'-P energy: -8.020 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -23.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -210.990219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.990219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.990219 (E_RNA) where: Base-Base interactions energy: -132.520 where: short stacking energy: -55.464 Base-Backbone interact. energy: -0.719 local terms energy: -77.751913 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -10.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -263.400279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.400279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.400279 (E_RNA) where: Base-Base interactions energy: -183.627 where: short stacking energy: -86.422 Base-Backbone interact. energy: 0.056 local terms energy: -79.829907 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -12.377 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -25.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -91.656778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.656778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.656778 (E_RNA) where: Base-Base interactions energy: -30.587 where: short stacking energy: -30.587 Base-Backbone interact. energy: 1.026 local terms energy: -62.095900 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -17.240 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: 0.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -328.620395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.620395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.620395 (E_RNA) where: Base-Base interactions energy: -224.352 where: short stacking energy: -91.775 Base-Backbone interact. energy: -1.029 local terms energy: -103.239363 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: -28.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -328.205608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.205608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.205608 (E_RNA) where: Base-Base interactions energy: -227.850 where: short stacking energy: -95.364 Base-Backbone interact. energy: -0.649 local terms energy: -99.706079 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -24.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -315.552049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.552049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.552049 (E_RNA) where: Base-Base interactions energy: -220.521 where: short stacking energy: -92.712 Base-Backbone interact. energy: -0.006 local terms energy: -95.025273 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -23.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -323.279675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.279675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.279675 (E_RNA) where: Base-Base interactions energy: -225.282 where: short stacking energy: -96.071 Base-Backbone interact. energy: -0.008 local terms energy: -97.989639 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -27.418 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: 9 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -316.539625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.539625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.539625 (E_RNA) where: Base-Base interactions energy: -212.760 where: short stacking energy: -94.452 Base-Backbone interact. energy: -0.808 local terms energy: -102.971560 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -30.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -301.333010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.333010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.333010 (E_RNA) where: Base-Base interactions energy: -210.078 where: short stacking energy: -77.825 Base-Backbone interact. energy: -0.363 local terms energy: -90.891959 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -16.581 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -24.109 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: 10 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -306.094257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.094257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.094257 (E_RNA) where: Base-Base interactions energy: -206.004 where: short stacking energy: -84.859 Base-Backbone interact. energy: 0.537 local terms energy: -100.627247 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -20.042 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -26.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -232.829978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.829978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.829978 (E_RNA) where: Base-Base interactions energy: -164.128 where: short stacking energy: -71.698 Base-Backbone interact. energy: -0.015 local terms energy: -68.686608 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -8.465 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -14.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -277.236569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.236569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.236569 (E_RNA) where: Base-Base interactions energy: -197.480 where: short stacking energy: -78.768 Base-Backbone interact. energy: -0.115 local terms energy: -79.641548 where: bonds (distance) C4'-P energy: -7.778 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -14.233 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -24.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -86.536421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.536421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.536421 (E_RNA) where: Base-Base interactions energy: -32.239 where: short stacking energy: -20.133 Base-Backbone interact. energy: -1.000 local terms energy: -53.297038 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -16.879 flat angles C4'-P-C4' energy: -16.236 flat angles P-C4'-P energy: -8.741 tors. eta vs tors. theta energy: 1.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -335.881625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.881625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.881625 (E_RNA) where: Base-Base interactions energy: -223.086 where: short stacking energy: -98.013 Base-Backbone interact. energy: -0.001 local terms energy: -112.794595 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -29.030 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: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -326.042031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.042031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.042031 (E_RNA) where: Base-Base interactions energy: -224.942 where: short stacking energy: -92.938 Base-Backbone interact. energy: -0.230 local terms energy: -100.870629 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -24.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -322.179422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.179422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.179422 (E_RNA) where: Base-Base interactions energy: -218.066 where: short stacking energy: -88.587 Base-Backbone interact. energy: -0.379 local terms energy: -103.734531 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -28.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -315.374263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.374263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.374263 (E_RNA) where: Base-Base interactions energy: -218.531 where: short stacking energy: -94.594 Base-Backbone interact. energy: -0.315 local terms energy: -96.528248 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -27.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -322.467235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.467235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.467235 (E_RNA) where: Base-Base interactions energy: -219.920 where: short stacking energy: -82.907 Base-Backbone interact. energy: -0.099 local terms energy: -102.449058 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -28.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -295.315355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.315355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.315355 (E_RNA) where: Base-Base interactions energy: -207.582 where: short stacking energy: -86.002 Base-Backbone interact. energy: -0.182 local terms energy: -87.551646 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -12.745 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -25.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -296.806094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.806094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.806094 (E_RNA) where: Base-Base interactions energy: -206.546 where: short stacking energy: -77.840 Base-Backbone interact. energy: -0.037 local terms energy: -90.223140 where: bonds (distance) C4'-P energy: -16.123 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -21.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -287.951957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.951957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.951957 (E_RNA) where: Base-Base interactions energy: -206.458 where: short stacking energy: -92.195 Base-Backbone interact. energy: -0.838 local terms energy: -80.656162 where: bonds (distance) C4'-P energy: -12.380 bonds (distance) P-C4' energy: -9.071 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -27.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -270.868570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.868570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.868570 (E_RNA) where: Base-Base interactions energy: -191.774 where: short stacking energy: -78.527 Base-Backbone interact. energy: -0.149 local terms energy: -78.945056 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -14.549 flat angles C4'-P-C4' energy: -16.650 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -20.590 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: 10, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -84.876458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.876458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.876458 (E_RNA) where: Base-Base interactions energy: -23.907 where: short stacking energy: -23.907 Base-Backbone interact. energy: -0.171 local terms energy: -60.799266 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: 1.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -326.820869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.820869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.820869 (E_RNA) where: Base-Base interactions energy: -229.304 where: short stacking energy: -87.659 Base-Backbone interact. energy: -0.158 local terms energy: -97.359217 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -15.012 tors. eta vs tors. theta energy: -24.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -320.428227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.428227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.428227 (E_RNA) where: Base-Base interactions energy: -221.288 where: short stacking energy: -93.669 Base-Backbone interact. energy: -0.003 local terms energy: -99.137941 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -17.536 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -30.567 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: 3, replica: 5 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -314.843454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.843454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.843454 (E_RNA) where: Base-Base interactions energy: -219.284 where: short stacking energy: -87.135 Base-Backbone interact. energy: -0.031 local terms energy: -95.528526 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -15.253 flat angles C4'-P-C4' energy: -21.273 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -25.228 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: 2 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -314.255125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.255125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.255125 (E_RNA) where: Base-Base interactions energy: -219.860 where: short stacking energy: -91.549 Base-Backbone interact. energy: -0.420 local terms energy: -93.975292 where: bonds (distance) C4'-P energy: -14.195 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -27.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -307.945598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.945598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.945598 (E_RNA) where: Base-Base interactions energy: -213.336 where: short stacking energy: -87.856 Base-Backbone interact. energy: -0.008 local terms energy: -94.602214 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -16.764 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -25.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -296.072687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.072687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.072687 (E_RNA) where: Base-Base interactions energy: -208.126 where: short stacking energy: -81.563 Base-Backbone interact. energy: -0.558 local terms energy: -87.389089 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -20.768 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: 418 Temperature: 1.200000 Total energy: -281.070760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.070760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.070760 (E_RNA) where: Base-Base interactions energy: -191.920 where: short stacking energy: -76.281 Base-Backbone interact. energy: -0.037 local terms energy: -89.113739 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -21.325 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -17.339 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: 10 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -286.965915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.965915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.965915 (E_RNA) where: Base-Base interactions energy: -210.795 where: short stacking energy: -81.741 Base-Backbone interact. energy: -0.592 local terms energy: -75.578793 where: bonds (distance) C4'-P energy: -13.868 bonds (distance) P-C4' energy: -13.959 flat angles C4'-P-C4' energy: -12.867 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -22.539 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: 9, replica: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -283.026897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.026897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.026897 (E_RNA) where: Base-Base interactions energy: -200.013 where: short stacking energy: -82.725 Base-Backbone interact. energy: -0.002 local terms energy: -83.011312 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -16.420 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -23.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -100.732333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.732333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.732333 (E_RNA) where: Base-Base interactions energy: -50.869 where: short stacking energy: -24.395 Base-Backbone interact. energy: 0.090 local terms energy: -49.953264 where: bonds (distance) C4'-P energy: -13.181 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -0.088 tors. eta vs tors. theta energy: -3.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -332.770192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.770192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.770192 (E_RNA) where: Base-Base interactions energy: -237.433 where: short stacking energy: -103.325 Base-Backbone interact. energy: -0.001 local terms energy: -95.336586 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -19.687 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -25.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -317.161989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.161989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.161989 (E_RNA) where: Base-Base interactions energy: -225.442 where: short stacking energy: -97.566 Base-Backbone interact. energy: -0.587 local terms energy: -91.133424 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -26.131 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: 3, replica: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -321.165432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.165432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.165432 (E_RNA) where: Base-Base interactions energy: -228.464 where: short stacking energy: -94.468 Base-Backbone interact. energy: -0.018 local terms energy: -92.682520 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -21.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -321.287479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.287479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.287479 (E_RNA) where: Base-Base interactions energy: -224.245 where: short stacking energy: -81.292 Base-Backbone interact. energy: -0.520 local terms energy: -96.522768 where: bonds (distance) C4'-P energy: -13.131 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -21.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -312.926447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.926447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.926447 (E_RNA) where: Base-Base interactions energy: -223.499 where: short stacking energy: -96.777 Base-Backbone interact. energy: -0.057 local terms energy: -89.370576 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -26.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -303.792582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.792582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.792582 (E_RNA) where: Base-Base interactions energy: -216.406 where: short stacking energy: -82.355 Base-Backbone interact. energy: -0.571 local terms energy: -86.815684 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -22.367 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: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -287.706884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.706884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.706884 (E_RNA) where: Base-Base interactions energy: -194.259 where: short stacking energy: -83.295 Base-Backbone interact. energy: -0.217 local terms energy: -93.230790 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -20.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -292.637539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.637539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.637539 (E_RNA) where: Base-Base interactions energy: -203.153 where: short stacking energy: -81.099 Base-Backbone interact. energy: -0.148 local terms energy: -89.337196 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -26.837 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: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -292.294142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.294142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.294142 (E_RNA) where: Base-Base interactions energy: -208.787 where: short stacking energy: -83.329 Base-Backbone interact. energy: -0.157 local terms energy: -83.349970 where: bonds (distance) C4'-P energy: -12.136 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -28.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -109.282193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.282193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.282193 (E_RNA) where: Base-Base interactions energy: -45.686 where: short stacking energy: -40.801 Base-Backbone interact. energy: -0.130 local terms energy: -63.465995 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -8.077 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -9.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -330.482501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.482501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.482501 (E_RNA) where: Base-Base interactions energy: -228.642 where: short stacking energy: -94.407 Base-Backbone interact. energy: -0.702 local terms energy: -101.138135 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -26.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -318.897500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.897500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.897500 (E_RNA) where: Base-Base interactions energy: -218.027 where: short stacking energy: -94.306 Base-Backbone interact. energy: -0.212 local terms energy: -100.659382 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -28.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -312.387296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.387296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.387296 (E_RNA) where: Base-Base interactions energy: -218.236 where: short stacking energy: -88.392 Base-Backbone interact. energy: -0.554 local terms energy: -93.597606 where: bonds (distance) C4'-P energy: -12.373 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -18.677 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -26.763 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: 420 Temperature: 1.050000 Total energy: -319.282239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.282239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.282239 (E_RNA) where: Base-Base interactions energy: -222.575 where: short stacking energy: -87.413 Base-Backbone interact. energy: -1.875 local terms energy: -94.832090 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -13.606 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -24.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -309.048461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.048461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.048461 (E_RNA) where: Base-Base interactions energy: -218.374 where: short stacking energy: -89.196 Base-Backbone interact. energy: 0.388 local terms energy: -91.062443 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -13.460 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -25.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -306.926905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.926905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.926905 (E_RNA) where: Base-Base interactions energy: -217.320 where: short stacking energy: -88.014 Base-Backbone interact. energy: -0.206 local terms energy: -89.400285 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: -25.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -299.941689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.941689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.941689 (E_RNA) where: Base-Base interactions energy: -215.412 where: short stacking energy: -82.513 Base-Backbone interact. energy: -0.049 local terms energy: -84.480774 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -8.400 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -25.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -278.471970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.471970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.471970 (E_RNA) where: Base-Base interactions energy: -201.017 where: short stacking energy: -84.984 Base-Backbone interact. energy: -0.827 local terms energy: -76.627777 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -14.618 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -6.130 tors. eta vs tors. theta energy: -24.320 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: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -289.209424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.209424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.209424 (E_RNA) where: Base-Base interactions energy: -201.428 where: short stacking energy: -79.192 Base-Backbone interact. energy: -0.102 local terms energy: -87.679370 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -18.095 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -20.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -105.408201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.408201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.408201 (E_RNA) where: Base-Base interactions energy: -39.316 where: short stacking energy: -39.316 Base-Backbone interact. energy: -0.078 local terms energy: -66.013902 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -12.949 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: 0.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -331.898064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.898064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.898064 (E_RNA) where: Base-Base interactions energy: -227.621 where: short stacking energy: -99.886 Base-Backbone interact. energy: -1.846 local terms energy: -102.431025 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -25.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -327.671535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.671535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.671535 (E_RNA) where: Base-Base interactions energy: -227.432 where: short stacking energy: -98.674 Base-Backbone interact. energy: -0.657 local terms energy: -99.583021 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -29.412 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: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -326.279957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.279957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.279957 (E_RNA) where: Base-Base interactions energy: -231.164 where: short stacking energy: -90.591 Base-Backbone interact. energy: -0.062 local terms energy: -95.054706 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -26.899 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: 421 Temperature: 1.050000 Total energy: -313.395333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.395333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.395333 (E_RNA) where: Base-Base interactions energy: -220.631 where: short stacking energy: -97.244 Base-Backbone interact. energy: 0.087 local terms energy: -92.851258 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -26.639 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: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -313.511165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.511165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.511165 (E_RNA) where: Base-Base interactions energy: -221.076 where: short stacking energy: -97.962 Base-Backbone interact. energy: -0.004 local terms energy: -92.430892 where: bonds (distance) C4'-P energy: -11.507 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -28.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -311.066651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.066651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.066651 (E_RNA) where: Base-Base interactions energy: -218.550 where: short stacking energy: -93.830 Base-Backbone interact. energy: -0.501 local terms energy: -92.015620 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -8.460 tors. eta vs tors. theta energy: -28.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -297.683720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.683720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.683720 (E_RNA) where: Base-Base interactions energy: -203.157 where: short stacking energy: -80.360 Base-Backbone interact. energy: 0.100 local terms energy: -94.626737 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -17.279 tors. eta vs tors. theta energy: -16.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -298.982088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.982088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.982088 (E_RNA) where: Base-Base interactions energy: -204.801 where: short stacking energy: -87.238 Base-Backbone interact. energy: -0.001 local terms energy: -94.180586 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -16.413 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -28.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -284.805461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.805461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.805461 (E_RNA) where: Base-Base interactions energy: -193.783 where: short stacking energy: -80.105 Base-Backbone interact. energy: -0.006 local terms energy: -91.016467 where: bonds (distance) C4'-P energy: -14.834 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -24.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -90.474159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.474159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.474159 (E_RNA) where: Base-Base interactions energy: -36.979 where: short stacking energy: -35.473 Base-Backbone interact. energy: 0.505 local terms energy: -54.000458 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -11.885 flat angles C4'-P-C4' energy: -11.595 flat angles P-C4'-P energy: -10.926 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: 2 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -340.957746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.957746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.957746 (E_RNA) where: Base-Base interactions energy: -238.693 where: short stacking energy: -91.639 Base-Backbone interact. energy: -0.222 local terms energy: -102.043054 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -26.678 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: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -323.090697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.090697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.090697 (E_RNA) where: Base-Base interactions energy: -232.524 where: short stacking energy: -96.737 Base-Backbone interact. energy: -0.000 local terms energy: -90.565934 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -18.788 flat angles P-C4'-P energy: -13.613 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: 3, replica: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -314.067991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.067991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.067991 (E_RNA) where: Base-Base interactions energy: -218.340 where: short stacking energy: -97.121 Base-Backbone interact. energy: -0.050 local terms energy: -95.678167 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -15.623 flat angles C4'-P-C4' energy: -20.838 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -25.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -309.799429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.799429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.799429 (E_RNA) where: Base-Base interactions energy: -209.708 where: short stacking energy: -83.320 Base-Backbone interact. energy: -0.085 local terms energy: -100.006712 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -13.876 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: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -295.433409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.433409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.433409 (E_RNA) where: Base-Base interactions energy: -203.178 where: short stacking energy: -85.741 Base-Backbone interact. energy: -0.124 local terms energy: -92.131149 where: bonds (distance) C4'-P energy: -20.025 bonds (distance) P-C4' energy: -16.666 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -23.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -293.659358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.659358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.659358 (E_RNA) where: Base-Base interactions energy: -208.008 where: short stacking energy: -86.643 Base-Backbone interact. energy: -0.001 local terms energy: -85.650646 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -17.616 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -22.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -297.209334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.209334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.209334 (E_RNA) where: Base-Base interactions energy: -205.967 where: short stacking energy: -78.201 Base-Backbone interact. energy: -0.136 local terms energy: -91.106554 where: bonds (distance) C4'-P energy: -20.610 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -23.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -289.892315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.892315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.892315 (E_RNA) where: Base-Base interactions energy: -197.210 where: short stacking energy: -86.493 Base-Backbone interact. energy: 0.887 local terms energy: -93.569113 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -23.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -276.007770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.007770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.007770 (E_RNA) where: Base-Base interactions energy: -196.569 where: short stacking energy: -72.509 Base-Backbone interact. energy: -0.084 local terms energy: -79.354379 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -15.536 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -19.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -98.608634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.608634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.608634 (E_RNA) where: Base-Base interactions energy: -38.404 where: short stacking energy: -38.404 Base-Backbone interact. energy: -0.331 local terms energy: -59.873666 where: bonds (distance) C4'-P energy: -13.491 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -8.382 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -6.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -325.359377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.359377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.359377 (E_RNA) where: Base-Base interactions energy: -234.594 where: short stacking energy: -87.682 Base-Backbone interact. energy: -0.242 local terms energy: -90.523884 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -22.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -323.211504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.211504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.211504 (E_RNA) where: Base-Base interactions energy: -221.047 where: short stacking energy: -81.450 Base-Backbone interact. energy: 0.830 local terms energy: -102.995345 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -24.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -323.387588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.387588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.387588 (E_RNA) where: Base-Base interactions energy: -226.745 where: short stacking energy: -93.947 Base-Backbone interact. energy: -0.013 local terms energy: -96.629038 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -19.961 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -26.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -315.472309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.472309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.472309 (E_RNA) where: Base-Base interactions energy: -217.869 where: short stacking energy: -92.967 Base-Backbone interact. energy: -0.096 local terms energy: -97.506990 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -28.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -304.134800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.134800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.134800 (E_RNA) where: Base-Base interactions energy: -210.832 where: short stacking energy: -83.636 Base-Backbone interact. energy: -0.005 local terms energy: -93.298175 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -23.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -311.839950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.839950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.839950 (E_RNA) where: Base-Base interactions energy: -223.264 where: short stacking energy: -91.251 Base-Backbone interact. energy: -0.555 local terms energy: -88.021300 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -26.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -289.822956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.822956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.822956 (E_RNA) where: Base-Base interactions energy: -195.501 where: short stacking energy: -81.692 Base-Backbone interact. energy: -0.614 local terms energy: -93.708649 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -21.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -287.566934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.566934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.566934 (E_RNA) where: Base-Base interactions energy: -204.450 where: short stacking energy: -85.675 Base-Backbone interact. energy: -0.166 local terms energy: -82.951217 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -12.565 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -20.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -269.714787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.714787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.714787 (E_RNA) where: Base-Base interactions energy: -180.991 where: short stacking energy: -78.850 Base-Backbone interact. energy: -0.020 local terms energy: -88.703364 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -17.120 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: -20.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -92.458377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.458377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.458377 (E_RNA) where: Base-Base interactions energy: -32.644 where: short stacking energy: -26.057 Base-Backbone interact. energy: -0.178 local terms energy: -59.636340 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: 2.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -334.282516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.282516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.282516 (E_RNA) where: Base-Base interactions energy: -237.990 where: short stacking energy: -99.471 Base-Backbone interact. energy: -0.564 local terms energy: -95.728528 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -24.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -327.821122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.821122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.821122 (E_RNA) where: Base-Base interactions energy: -223.420 where: short stacking energy: -83.167 Base-Backbone interact. energy: -0.206 local terms energy: -104.195107 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -22.384 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -27.373 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: 3, replica: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -317.908717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.908717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.908717 (E_RNA) where: Base-Base interactions energy: -220.907 where: short stacking energy: -100.637 Base-Backbone interact. energy: -0.008 local terms energy: -96.993209 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -28.994 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: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -301.825606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.825606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.825606 (E_RNA) where: Base-Base interactions energy: -208.799 where: short stacking energy: -87.371 Base-Backbone interact. energy: -0.826 local terms energy: -92.200104 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -21.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -301.036192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.036192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.036192 (E_RNA) where: Base-Base interactions energy: -209.655 where: short stacking energy: -90.519 Base-Backbone interact. energy: 0.034 local terms energy: -91.415313 where: bonds (distance) C4'-P energy: -14.576 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -24.977 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: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -303.558694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.558694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.558694 (E_RNA) where: Base-Base interactions energy: -214.725 where: short stacking energy: -82.176 Base-Backbone interact. energy: -0.015 local terms energy: -88.818023 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -25.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -291.356217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.356217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.356217 (E_RNA) where: Base-Base interactions energy: -206.924 where: short stacking energy: -82.905 Base-Backbone interact. energy: -0.003 local terms energy: -84.428793 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -18.014 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -25.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -279.252566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.252566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.252566 (E_RNA) where: Base-Base interactions energy: -203.623 where: short stacking energy: -71.144 Base-Backbone interact. energy: -0.216 local terms energy: -75.413914 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -13.438 flat angles P-C4'-P energy: -8.117 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: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -288.925257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.925257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.925257 (E_RNA) where: Base-Base interactions energy: -204.098 where: short stacking energy: -80.011 Base-Backbone interact. energy: -0.261 local terms energy: -84.566145 where: bonds (distance) C4'-P energy: -9.793 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -20.581 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -20.818 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: 10, replica: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -99.271453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.271453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.271453 (E_RNA) where: Base-Base interactions energy: -36.488 where: short stacking energy: -36.988 Base-Backbone interact. energy: 0.174 local terms energy: -62.957520 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -14.344 flat angles C4'-P-C4' energy: -11.828 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -10.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -329.412901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.412901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.412901 (E_RNA) where: Base-Base interactions energy: -234.246 where: short stacking energy: -82.121 Base-Backbone interact. energy: -1.099 local terms energy: -94.067526 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -22.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -327.725761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.725761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.725761 (E_RNA) where: Base-Base interactions energy: -222.188 where: short stacking energy: -97.076 Base-Backbone interact. energy: -0.461 local terms energy: -105.077249 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -30.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -319.796329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.796329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.796329 (E_RNA) where: Base-Base interactions energy: -218.408 where: short stacking energy: -89.803 Base-Backbone interact. energy: -0.001 local terms energy: -101.388053 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -27.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -305.352981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.352981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.352981 (E_RNA) where: Base-Base interactions energy: -216.998 where: short stacking energy: -92.284 Base-Backbone interact. energy: -0.595 local terms energy: -87.760018 where: bonds (distance) C4'-P energy: -12.762 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -25.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -302.538518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.538518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.538518 (E_RNA) where: Base-Base interactions energy: -219.888 where: short stacking energy: -89.666 Base-Backbone interact. energy: -0.821 local terms energy: -81.829656 where: bonds (distance) C4'-P energy: -10.355 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -23.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -292.649809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.649809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.649809 (E_RNA) where: Base-Base interactions energy: -209.195 where: short stacking energy: -76.017 Base-Backbone interact. energy: -0.093 local terms energy: -83.361668 where: bonds (distance) C4'-P energy: -15.804 bonds (distance) P-C4' energy: -13.344 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -25.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -297.271518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.271518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.271518 (E_RNA) where: Base-Base interactions energy: -205.548 where: short stacking energy: -91.084 Base-Backbone interact. energy: -0.120 local terms energy: -91.603876 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -15.034 flat angles C4'-P-C4' energy: -18.560 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -28.594 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: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -275.754504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.754504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.754504 (E_RNA) where: Base-Base interactions energy: -188.983 where: short stacking energy: -78.960 Base-Backbone interact. energy: -0.004 local terms energy: -86.766861 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -22.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -269.038230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.038230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.038230 (E_RNA) where: Base-Base interactions energy: -183.346 where: short stacking energy: -78.796 Base-Backbone interact. energy: -0.244 local terms energy: -85.447772 where: bonds (distance) C4'-P energy: -16.910 bonds (distance) P-C4' energy: -13.140 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -22.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -93.220297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.220297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.220297 (E_RNA) where: Base-Base interactions energy: -42.006 where: short stacking energy: -37.796 Base-Backbone interact. energy: 0.162 local terms energy: -51.375872 where: bonds (distance) C4'-P energy: -12.155 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -10.694 flat angles P-C4'-P energy: -10.558 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: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -321.663301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.663301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.663301 (E_RNA) where: Base-Base interactions energy: -227.229 where: short stacking energy: -91.251 Base-Backbone interact. energy: -0.647 local terms energy: -93.787854 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -18.171 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -24.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -327.310850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.310850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.310850 (E_RNA) where: Base-Base interactions energy: -225.596 where: short stacking energy: -96.857 Base-Backbone interact. energy: 0.089 local terms energy: -101.804042 where: bonds (distance) C4'-P energy: -21.637 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -11.682 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: 3, replica: 8 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -321.917783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.917783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.917783 (E_RNA) where: Base-Base interactions energy: -225.393 where: short stacking energy: -97.569 Base-Backbone interact. energy: -1.087 local terms energy: -95.437339 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -18.644 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -27.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -324.329166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.329166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.329166 (E_RNA) where: Base-Base interactions energy: -225.676 where: short stacking energy: -90.213 Base-Backbone interact. energy: -0.215 local terms energy: -98.438028 where: bonds (distance) C4'-P energy: -16.408 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -25.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -305.694214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.694214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.694214 (E_RNA) where: Base-Base interactions energy: -214.996 where: short stacking energy: -89.136 Base-Backbone interact. energy: -0.005 local terms energy: -90.694055 where: bonds (distance) C4'-P energy: -15.387 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -27.771 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: 6, replica: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -299.577907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.577907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.577907 (E_RNA) where: Base-Base interactions energy: -204.920 where: short stacking energy: -87.062 Base-Backbone interact. energy: -0.066 local terms energy: -94.591294 where: bonds (distance) C4'-P energy: -16.948 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -22.326 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: 10 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -300.205114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.205114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.205114 (E_RNA) where: Base-Base interactions energy: -206.956 where: short stacking energy: -83.634 Base-Backbone interact. energy: -0.018 local terms energy: -93.231185 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -15.356 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -13.718 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: 7 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -284.003831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.003831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.003831 (E_RNA) where: Base-Base interactions energy: -199.870 where: short stacking energy: -74.943 Base-Backbone interact. energy: -0.326 local terms energy: -83.807840 where: bonds (distance) C4'-P energy: -16.900 bonds (distance) P-C4' energy: -14.505 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -21.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -281.313234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.313234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.313234 (E_RNA) where: Base-Base interactions energy: -195.289 where: short stacking energy: -78.654 Base-Backbone interact. energy: -0.092 local terms energy: -85.932437 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -23.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -98.783538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.783538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.783538 (E_RNA) where: Base-Base interactions energy: -44.061 where: short stacking energy: -41.218 Base-Backbone interact. energy: 3.457 local terms energy: -58.179592 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -15.403 flat angles C4'-P-C4' energy: -12.216 flat angles P-C4'-P energy: -9.476 tors. eta vs tors. theta energy: -3.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -328.960972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.960972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.960972 (E_RNA) where: Base-Base interactions energy: -233.683 where: short stacking energy: -91.398 Base-Backbone interact. energy: -0.054 local terms energy: -95.224930 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -23.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -322.613922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.613922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.613922 (E_RNA) where: Base-Base interactions energy: -223.525 where: short stacking energy: -90.472 Base-Backbone interact. energy: -0.056 local terms energy: -99.032730 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -27.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -322.533792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.533792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.533792 (E_RNA) where: Base-Base interactions energy: -218.979 where: short stacking energy: -84.735 Base-Backbone interact. energy: -0.587 local terms energy: -102.967026 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -21.287 flat angles P-C4'-P energy: -14.463 tors. eta vs tors. theta energy: -26.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -317.645145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.645145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.645145 (E_RNA) where: Base-Base interactions energy: -219.258 where: short stacking energy: -97.862 Base-Backbone interact. energy: 0.384 local terms energy: -98.771016 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -21.021 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -25.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -305.377042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.377042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.377042 (E_RNA) where: Base-Base interactions energy: -213.437 where: short stacking energy: -83.335 Base-Backbone interact. energy: -0.038 local terms energy: -91.902230 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -14.193 tors. eta vs tors. theta energy: -23.749 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: 1 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -305.616948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.616948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.616948 (E_RNA) where: Base-Base interactions energy: -209.437 where: short stacking energy: -90.115 Base-Backbone interact. energy: -0.012 local terms energy: -96.168842 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -19.712 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -24.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -290.268733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.268733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.268733 (E_RNA) where: Base-Base interactions energy: -206.588 where: short stacking energy: -81.776 Base-Backbone interact. energy: -1.149 local terms energy: -82.532281 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -10.282 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -20.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -287.803470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.803470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.803470 (E_RNA) where: Base-Base interactions energy: -196.096 where: short stacking energy: -92.457 Base-Backbone interact. energy: -0.181 local terms energy: -91.526359 where: bonds (distance) C4'-P energy: -10.890 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -27.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -256.583378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.583378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.583378 (E_RNA) where: Base-Base interactions energy: -176.083 where: short stacking energy: -76.379 Base-Backbone interact. energy: -0.121 local terms energy: -80.379046 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -13.090 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -19.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -92.475473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.475473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.475473 (E_RNA) where: Base-Base interactions energy: -30.948 where: short stacking energy: -30.948 Base-Backbone interact. energy: -0.219 local terms energy: -61.308620 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -6.263 tors. eta vs tors. theta energy: -5.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -326.242535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.242535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.242535 (E_RNA) where: Base-Base interactions energy: -224.493 where: short stacking energy: -93.398 Base-Backbone interact. energy: -1.046 local terms energy: -100.703007 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -25.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -326.413286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.413286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.413286 (E_RNA) where: Base-Base interactions energy: -224.445 where: short stacking energy: -89.447 Base-Backbone interact. energy: -0.061 local terms energy: -101.906940 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -26.078 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: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -328.520280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.520280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.520280 (E_RNA) where: Base-Base interactions energy: -223.873 where: short stacking energy: -95.022 Base-Backbone interact. energy: -0.251 local terms energy: -104.396011 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -30.855 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: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -313.505626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.505626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.505626 (E_RNA) where: Base-Base interactions energy: -213.485 where: short stacking energy: -93.221 Base-Backbone interact. energy: -0.019 local terms energy: -100.001766 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -13.195 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -27.942 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: 1 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -304.931872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.931872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.931872 (E_RNA) where: Base-Base interactions energy: -226.155 where: short stacking energy: -91.517 Base-Backbone interact. energy: -0.001 local terms energy: -78.776002 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -8.691 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -23.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -286.903197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.903197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.903197 (E_RNA) where: Base-Base interactions energy: -202.657 where: short stacking energy: -85.922 Base-Backbone interact. energy: 0.874 local terms energy: -85.120720 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -15.570 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -23.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -302.200330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.200330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.200330 (E_RNA) where: Base-Base interactions energy: -198.981 where: short stacking energy: -88.176 Base-Backbone interact. energy: -0.007 local terms energy: -103.212157 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -19.114 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -28.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -298.355839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.355839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.355839 (E_RNA) where: Base-Base interactions energy: -206.757 where: short stacking energy: -89.599 Base-Backbone interact. energy: -0.077 local terms energy: -91.521993 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -17.796 flat angles C4'-P-C4' energy: -17.938 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -26.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -220.997879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.997879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.997879 (E_RNA) where: Base-Base interactions energy: -155.571 where: short stacking energy: -66.895 Base-Backbone interact. energy: -0.153 local terms energy: -65.273740 where: bonds (distance) C4'-P energy: -10.923 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -12.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -99.260324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.260324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.260324 (E_RNA) where: Base-Base interactions energy: -33.677 where: short stacking energy: -33.677 Base-Backbone interact. energy: -0.194 local terms energy: -65.389596 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -12.971 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -6.796 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: 429 Temperature: 0.900000 Total energy: -330.522046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.522046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.522046 (E_RNA) where: Base-Base interactions energy: -233.517 where: short stacking energy: -97.740 Base-Backbone interact. energy: -0.036 local terms energy: -96.968656 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -19.136 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -25.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -325.402563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.402563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.402563 (E_RNA) where: Base-Base interactions energy: -232.145 where: short stacking energy: -98.073 Base-Backbone interact. energy: -0.037 local terms energy: -93.220454 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: -28.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -314.015501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.015501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.015501 (E_RNA) where: Base-Base interactions energy: -225.593 where: short stacking energy: -84.802 Base-Backbone interact. energy: -0.105 local terms energy: -88.318227 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -7.347 tors. eta vs tors. theta energy: -23.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -314.734859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.734859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.734859 (E_RNA) where: Base-Base interactions energy: -218.601 where: short stacking energy: -89.334 Base-Backbone interact. energy: -0.052 local terms energy: -96.082129 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -27.764 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: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -311.331881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.331881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.331881 (E_RNA) where: Base-Base interactions energy: -217.680 where: short stacking energy: -98.164 Base-Backbone interact. energy: -0.282 local terms energy: -93.369622 where: bonds (distance) C4'-P energy: -13.645 bonds (distance) P-C4' energy: -16.046 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -27.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -292.233957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.233957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.233957 (E_RNA) where: Base-Base interactions energy: -207.841 where: short stacking energy: -86.506 Base-Backbone interact. energy: -0.016 local terms energy: -84.376751 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -21.648 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: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -273.832736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.832736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.832736 (E_RNA) where: Base-Base interactions energy: -185.930 where: short stacking energy: -75.290 Base-Backbone interact. energy: -0.216 local terms energy: -87.686506 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -17.468 flat angles C4'-P-C4' energy: -18.786 flat angles P-C4'-P energy: -12.933 tors. eta vs tors. theta energy: -19.876 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: 429 Temperature: 1.250000 Total energy: -289.125567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.125567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.125567 (E_RNA) where: Base-Base interactions energy: -204.338 where: short stacking energy: -75.741 Base-Backbone interact. energy: 1.155 local terms energy: -85.942666 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -19.385 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -19.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -239.737598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.737598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.737598 (E_RNA) where: Base-Base interactions energy: -165.306 where: short stacking energy: -68.755 Base-Backbone interact. energy: -0.742 local terms energy: -73.689809 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -9.693 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -18.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -92.679081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.679081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.679081 (E_RNA) where: Base-Base interactions energy: -32.989 where: short stacking energy: -29.914 Base-Backbone interact. energy: -0.592 local terms energy: -59.097663 where: bonds (distance) C4'-P energy: -11.219 bonds (distance) P-C4' energy: -16.443 flat angles C4'-P-C4' energy: -12.888 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -7.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -335.030719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.030719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.030719 (E_RNA) where: Base-Base interactions energy: -230.619 where: short stacking energy: -99.247 Base-Backbone interact. energy: -0.536 local terms energy: -103.876257 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -27.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -325.281903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.281903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.281903 (E_RNA) where: Base-Base interactions energy: -228.012 where: short stacking energy: -92.384 Base-Backbone interact. energy: -0.003 local terms energy: -97.266954 where: bonds (distance) C4'-P energy: -12.910 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -18.407 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -26.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -319.175191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.175191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.175191 (E_RNA) where: Base-Base interactions energy: -214.792 where: short stacking energy: -96.196 Base-Backbone interact. energy: 0.368 local terms energy: -104.751594 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -29.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -305.025626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.025626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.025626 (E_RNA) where: Base-Base interactions energy: -220.961 where: short stacking energy: -89.499 Base-Backbone interact. energy: -0.985 local terms energy: -83.078817 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -11.554 flat angles C4'-P-C4' energy: -19.580 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -25.181 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: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -288.029533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.029533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.029533 (E_RNA) where: Base-Base interactions energy: -199.736 where: short stacking energy: -80.622 Base-Backbone interact. energy: -0.134 local terms energy: -88.159939 where: bonds (distance) C4'-P energy: -16.317 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -15.337 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: 6, replica: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -287.816001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.816001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.816001 (E_RNA) where: Base-Base interactions energy: -197.798 where: short stacking energy: -77.948 Base-Backbone interact. energy: -0.139 local terms energy: -89.878764 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -16.615 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -22.423 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: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -273.374534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.374534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.374534 (E_RNA) where: Base-Base interactions energy: -193.176 where: short stacking energy: -77.966 Base-Backbone interact. energy: 0.298 local terms energy: -80.496870 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -12.910 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -17.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -280.420961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.420961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.420961 (E_RNA) where: Base-Base interactions energy: -203.750 where: short stacking energy: -85.445 Base-Backbone interact. energy: 1.915 local terms energy: -78.585757 where: bonds (distance) C4'-P energy: -11.248 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -22.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -226.540319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.540319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.540319 (E_RNA) where: Base-Base interactions energy: -146.773 where: short stacking energy: -52.684 Base-Backbone interact. energy: -0.390 local terms energy: -79.377238 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -16.316 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -13.101 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: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -97.888528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.888528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.888528 (E_RNA) where: Base-Base interactions energy: -37.665 where: short stacking energy: -37.665 Base-Backbone interact. energy: 0.480 local terms energy: -60.703159 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -11.438 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -7.419 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: 431 Temperature: 0.900000 Total energy: -330.351238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.351238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.351238 (E_RNA) where: Base-Base interactions energy: -228.155 where: short stacking energy: -97.388 Base-Backbone interact. energy: 2.772 local terms energy: -104.967974 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -28.207 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: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -330.516400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.516400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.516400 (E_RNA) where: Base-Base interactions energy: -231.278 where: short stacking energy: -99.794 Base-Backbone interact. energy: -0.028 local terms energy: -99.210061 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -15.629 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -27.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -320.974158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.974158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.974158 (E_RNA) where: Base-Base interactions energy: -221.908 where: short stacking energy: -99.245 Base-Backbone interact. energy: -0.190 local terms energy: -98.875675 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -19.847 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -27.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -307.430314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.430314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.430314 (E_RNA) where: Base-Base interactions energy: -213.988 where: short stacking energy: -96.530 Base-Backbone interact. energy: -0.003 local terms energy: -93.438899 where: bonds (distance) C4'-P energy: -12.025 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -20.448 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -26.552 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: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -314.211285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.211285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.211285 (E_RNA) where: Base-Base interactions energy: -221.345 where: short stacking energy: -93.489 Base-Backbone interact. energy: -0.470 local terms energy: -92.396233 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -26.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -283.217198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.217198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.217198 (E_RNA) where: Base-Base interactions energy: -194.353 where: short stacking energy: -87.263 Base-Backbone interact. energy: -0.550 local terms energy: -88.313792 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -21.914 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: 3 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -297.528669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.528669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.528669 (E_RNA) where: Base-Base interactions energy: -209.430 where: short stacking energy: -78.348 Base-Backbone interact. energy: -1.001 local terms energy: -87.097829 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -14.389 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -23.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -232.020262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.020262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.020262 (E_RNA) where: Base-Base interactions energy: -151.489 where: short stacking energy: -68.136 Base-Backbone interact. energy: -0.244 local terms energy: -80.287149 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -13.720 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -14.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -261.257375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.257375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.257375 (E_RNA) where: Base-Base interactions energy: -174.931 where: short stacking energy: -71.669 Base-Backbone interact. energy: -1.075 local terms energy: -85.251441 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -16.334 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -19.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -91.241974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.241974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.241974 (E_RNA) where: Base-Base interactions energy: -32.439 where: short stacking energy: -30.374 Base-Backbone interact. energy: 0.141 local terms energy: -58.944149 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -8.151 tors. eta vs tors. theta energy: -3.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -331.931839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.931839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.931839 (E_RNA) where: Base-Base interactions energy: -229.433 where: short stacking energy: -98.069 Base-Backbone interact. energy: -0.046 local terms energy: -102.453072 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -29.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -322.448743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.448743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.448743 (E_RNA) where: Base-Base interactions energy: -224.061 where: short stacking energy: -97.868 Base-Backbone interact. energy: -0.155 local terms energy: -98.232074 where: bonds (distance) C4'-P energy: -10.969 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -17.758 tors. eta vs tors. theta energy: -26.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -325.470030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.470030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.470030 (E_RNA) where: Base-Base interactions energy: -221.045 where: short stacking energy: -93.587 Base-Backbone interact. energy: -0.001 local terms energy: -104.423968 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -27.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -301.538556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.538556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.538556 (E_RNA) where: Base-Base interactions energy: -211.982 where: short stacking energy: -87.616 Base-Backbone interact. energy: -0.110 local terms energy: -89.446095 where: bonds (distance) C4'-P energy: -13.009 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -25.900 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: 5, replica: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -302.737529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.737529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.737529 (E_RNA) where: Base-Base interactions energy: -213.020 where: short stacking energy: -90.835 Base-Backbone interact. energy: -0.015 local terms energy: -89.702514 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -17.564 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -23.620 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: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -275.772065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.772065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.772065 (E_RNA) where: Base-Base interactions energy: -190.427 where: short stacking energy: -84.677 Base-Backbone interact. energy: -0.001 local terms energy: -85.344198 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -25.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -286.331433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.331433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.331433 (E_RNA) where: Base-Base interactions energy: -197.134 where: short stacking energy: -77.434 Base-Backbone interact. energy: -0.257 local terms energy: -88.940407 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -15.177 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -19.596 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: 8, replica: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -233.732341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.732341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.732341 (E_RNA) where: Base-Base interactions energy: -159.818 where: short stacking energy: -61.179 Base-Backbone interact. energy: -0.108 local terms energy: -73.807157 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -18.294 flat angles P-C4'-P energy: -7.815 tors. eta vs tors. theta energy: -11.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -202.133058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.133058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.133058 (E_RNA) where: Base-Base interactions energy: -129.632 where: short stacking energy: -56.558 Base-Backbone interact. energy: -0.205 local terms energy: -72.296036 where: bonds (distance) C4'-P energy: -16.497 bonds (distance) P-C4' energy: -16.331 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -7.016 tors. eta vs tors. theta energy: -16.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -92.948884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.948884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.948884 (E_RNA) where: Base-Base interactions energy: -36.511 where: short stacking energy: -26.817 Base-Backbone interact. energy: -0.568 local terms energy: -55.869779 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -19.154 flat angles C4'-P-C4' energy: -13.192 flat angles P-C4'-P energy: -8.670 tors. eta vs tors. theta energy: -1.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -333.758762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.758762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.758762 (E_RNA) where: Base-Base interactions energy: -235.711 where: short stacking energy: -101.406 Base-Backbone interact. energy: -0.299 local terms energy: -97.747930 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -13.171 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: 2, replica: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -324.862390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.862390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.862390 (E_RNA) where: Base-Base interactions energy: -221.245 where: short stacking energy: -103.382 Base-Backbone interact. energy: -0.004 local terms energy: -103.613540 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -15.891 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -28.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -332.096652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.096652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.096652 (E_RNA) where: Base-Base interactions energy: -226.536 where: short stacking energy: -96.950 Base-Backbone interact. energy: -0.807 local terms energy: -104.754138 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -27.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -309.250063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.250063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.250063 (E_RNA) where: Base-Base interactions energy: -211.091 where: short stacking energy: -89.868 Base-Backbone interact. energy: -0.032 local terms energy: -98.126345 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -18.206 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -26.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -309.659913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.659913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.659913 (E_RNA) where: Base-Base interactions energy: -212.669 where: short stacking energy: -89.721 Base-Backbone interact. energy: 0.514 local terms energy: -97.504600 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -25.820 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: 6, replica: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -304.596160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.596160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.596160 (E_RNA) where: Base-Base interactions energy: -217.254 where: short stacking energy: -81.363 Base-Backbone interact. energy: -0.638 local terms energy: -86.704445 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -22.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -293.504159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.504159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.504159 (E_RNA) where: Base-Base interactions energy: -210.722 where: short stacking energy: -83.917 Base-Backbone interact. energy: 1.264 local terms energy: -84.046187 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -24.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -219.567664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.567664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.567664 (E_RNA) where: Base-Base interactions energy: -138.918 where: short stacking energy: -58.130 Base-Backbone interact. energy: -0.023 local terms energy: -80.627083 where: bonds (distance) C4'-P energy: -18.640 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -19.931 flat angles P-C4'-P energy: -8.360 tors. eta vs tors. theta energy: -14.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -262.823051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.823051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.823051 (E_RNA) where: Base-Base interactions energy: -184.437 where: short stacking energy: -70.321 Base-Backbone interact. energy: -0.008 local terms energy: -78.378097 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -18.309 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -6.074 tors. eta vs tors. theta energy: -22.022 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: 6 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -80.164459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.164459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.164459 (E_RNA) where: Base-Base interactions energy: -26.468 where: short stacking energy: -24.419 Base-Backbone interact. energy: -0.117 local terms energy: -53.579505 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -14.662 flat angles P-C4'-P energy: -7.590 tors. eta vs tors. theta energy: 2.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -334.698037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.698037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.698037 (E_RNA) where: Base-Base interactions energy: -230.489 where: short stacking energy: -105.957 Base-Backbone interact. energy: 1.203 local terms energy: -105.412006 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -21.243 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -28.252 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: 434 Temperature: 0.950000 Total energy: -323.746077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.746077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.746077 (E_RNA) where: Base-Base interactions energy: -228.051 where: short stacking energy: -98.626 Base-Backbone interact. energy: -0.789 local terms energy: -94.906289 where: bonds (distance) C4'-P energy: -13.433 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -28.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -322.910737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.910737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.910737 (E_RNA) where: Base-Base interactions energy: -222.143 where: short stacking energy: -96.680 Base-Backbone interact. energy: -0.160 local terms energy: -100.607491 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -28.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -300.210742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.210742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.210742 (E_RNA) where: Base-Base interactions energy: -203.797 where: short stacking energy: -83.159 Base-Backbone interact. energy: -0.002 local terms energy: -96.411328 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -18.249 flat angles C4'-P-C4' energy: -17.227 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -27.626 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: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -304.045626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.045626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.045626 (E_RNA) where: Base-Base interactions energy: -213.948 where: short stacking energy: -87.385 Base-Backbone interact. energy: -0.002 local terms energy: -90.096172 where: bonds (distance) C4'-P energy: -15.237 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -19.849 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -25.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -302.948109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.948109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.948109 (E_RNA) where: Base-Base interactions energy: -203.856 where: short stacking energy: -81.591 Base-Backbone interact. energy: -0.535 local terms energy: -98.557557 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -26.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -254.737482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.737482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.737482 (E_RNA) where: Base-Base interactions energy: -169.612 where: short stacking energy: -80.960 Base-Backbone interact. energy: -0.055 local terms energy: -85.069789 where: bonds (distance) C4'-P energy: -12.945 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -20.436 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: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -289.856220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.856220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.856220 (E_RNA) where: Base-Base interactions energy: -195.707 where: short stacking energy: -73.284 Base-Backbone interact. energy: -0.021 local terms energy: -94.127720 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -20.531 flat angles P-C4'-P energy: -13.089 tors. eta vs tors. theta energy: -24.922 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: 9, replica: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -285.233884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.233884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.233884 (E_RNA) where: Base-Base interactions energy: -201.870 where: short stacking energy: -87.318 Base-Backbone interact. energy: -0.248 local terms energy: -83.115832 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -15.143 flat angles C4'-P-C4' energy: -16.194 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -21.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -95.928153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.928153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.928153 (E_RNA) where: Base-Base interactions energy: -33.872 where: short stacking energy: -33.537 Base-Backbone interact. energy: -0.144 local terms energy: -61.912772 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -15.261 flat angles C4'-P-C4' energy: -19.319 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -2.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -330.889290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.889290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.889290 (E_RNA) where: Base-Base interactions energy: -227.822 where: short stacking energy: -99.767 Base-Backbone interact. energy: -0.707 local terms energy: -102.359319 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -29.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -324.040422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.040422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.040422 (E_RNA) where: Base-Base interactions energy: -225.009 where: short stacking energy: -97.725 Base-Backbone interact. energy: -1.173 local terms energy: -97.858742 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -26.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -325.166625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.166625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.166625 (E_RNA) where: Base-Base interactions energy: -221.895 where: short stacking energy: -93.249 Base-Backbone interact. energy: -0.006 local terms energy: -103.265333 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -25.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -322.595958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.595958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.595958 (E_RNA) where: Base-Base interactions energy: -221.055 where: short stacking energy: -87.646 Base-Backbone interact. energy: -0.152 local terms energy: -101.389713 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -27.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -313.893979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.893979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.893979 (E_RNA) where: Base-Base interactions energy: -220.545 where: short stacking energy: -84.660 Base-Backbone interact. energy: -0.767 local terms energy: -92.582251 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -12.922 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -26.565 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: 435 Temperature: 1.150000 Total energy: -248.748792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.748792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.748792 (E_RNA) where: Base-Base interactions energy: -159.845 where: short stacking energy: -75.866 Base-Backbone interact. energy: -0.577 local terms energy: -88.327067 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -14.327 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -9.877 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: 7, replica: 2 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -311.316693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.316693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.316693 (E_RNA) where: Base-Base interactions energy: -217.625 where: short stacking energy: -92.609 Base-Backbone interact. energy: -0.017 local terms energy: -93.674678 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -16.871 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -28.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -299.794997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.794997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.794997 (E_RNA) where: Base-Base interactions energy: -209.846 where: short stacking energy: -91.677 Base-Backbone interact. energy: -0.001 local terms energy: -89.948496 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -15.581 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -27.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -261.731916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.731916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.731916 (E_RNA) where: Base-Base interactions energy: -184.706 where: short stacking energy: -75.909 Base-Backbone interact. energy: -0.151 local terms energy: -76.875177 where: bonds (distance) C4'-P energy: -12.780 bonds (distance) P-C4' energy: -10.792 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -24.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -94.462513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.462513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.462513 (E_RNA) where: Base-Base interactions energy: -30.592 where: short stacking energy: -20.467 Base-Backbone interact. energy: -0.137 local terms energy: -63.733474 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: 1.578 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: 9 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -336.882290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.882290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.882290 (E_RNA) where: Base-Base interactions energy: -235.149 where: short stacking energy: -87.909 Base-Backbone interact. energy: 1.782 local terms energy: -103.515630 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -22.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -325.006038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.006038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.006038 (E_RNA) where: Base-Base interactions energy: -233.121 where: short stacking energy: -88.529 Base-Backbone interact. energy: -0.478 local terms energy: -91.406775 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -20.283 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -20.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -326.452113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.452113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.452113 (E_RNA) where: Base-Base interactions energy: -238.569 where: short stacking energy: -79.491 Base-Backbone interact. energy: -0.521 local terms energy: -87.362214 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -19.392 flat angles P-C4'-P energy: -11.248 tors. eta vs tors. theta energy: -19.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -307.378414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.378414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.378414 (E_RNA) where: Base-Base interactions energy: -218.103 where: short stacking energy: -89.130 Base-Backbone interact. energy: 0.134 local terms energy: -89.408969 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -15.487 flat angles C4'-P-C4' energy: -18.268 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -26.296 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: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -302.795340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.795340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.795340 (E_RNA) where: Base-Base interactions energy: -218.135 where: short stacking energy: -88.292 Base-Backbone interact. energy: -0.315 local terms energy: -84.345043 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -13.889 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -23.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -235.653563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.653563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.653563 (E_RNA) where: Base-Base interactions energy: -158.093 where: short stacking energy: -73.531 Base-Backbone interact. energy: -0.415 local terms energy: -77.145936 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -7.504 tors. eta vs tors. theta energy: -14.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -289.044871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.044871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.044871 (E_RNA) where: Base-Base interactions energy: -205.358 where: short stacking energy: -91.386 Base-Backbone interact. energy: -0.077 local terms energy: -83.609991 where: bonds (distance) C4'-P energy: -16.325 bonds (distance) P-C4' energy: -12.405 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -23.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -285.198571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.198571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.198571 (E_RNA) where: Base-Base interactions energy: -191.888 where: short stacking energy: -76.423 Base-Backbone interact. energy: 0.515 local terms energy: -93.825557 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -19.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -264.917945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.917945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.917945 (E_RNA) where: Base-Base interactions energy: -183.911 where: short stacking energy: -72.661 Base-Backbone interact. energy: 1.244 local terms energy: -82.250319 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -15.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -97.803243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.803243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.803243 (E_RNA) where: Base-Base interactions energy: -37.614 where: short stacking energy: -32.070 Base-Backbone interact. energy: -0.128 local terms energy: -60.061498 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -5.632 tors. eta vs tors. theta energy: 0.062 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: 9 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -328.372068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.372068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.372068 (E_RNA) where: Base-Base interactions energy: -231.626 where: short stacking energy: -83.850 Base-Backbone interact. energy: -0.183 local terms energy: -96.562700 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -20.150 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -21.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -323.002327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.002327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.002327 (E_RNA) where: Base-Base interactions energy: -224.534 where: short stacking energy: -96.339 Base-Backbone interact. energy: -0.005 local terms energy: -98.463051 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -15.358 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -29.972 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: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -308.440358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.440358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.440358 (E_RNA) where: Base-Base interactions energy: -208.491 where: short stacking energy: -87.847 Base-Backbone interact. energy: -0.332 local terms energy: -99.616790 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -26.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -303.864978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.864978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.864978 (E_RNA) where: Base-Base interactions energy: -212.527 where: short stacking energy: -89.167 Base-Backbone interact. energy: -0.099 local terms energy: -91.239615 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -23.278 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: 8 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -305.944119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.944119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.944119 (E_RNA) where: Base-Base interactions energy: -212.090 where: short stacking energy: -90.866 Base-Backbone interact. energy: -0.004 local terms energy: -93.850500 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -15.038 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -29.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -307.837747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.837747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.837747 (E_RNA) where: Base-Base interactions energy: -226.662 where: short stacking energy: -88.379 Base-Backbone interact. energy: 0.090 local terms energy: -81.265279 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -9.171 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -23.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -273.343163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.343163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.343163 (E_RNA) where: Base-Base interactions energy: -199.034 where: short stacking energy: -83.987 Base-Backbone interact. energy: -0.182 local terms energy: -74.126948 where: bonds (distance) C4'-P energy: -16.160 bonds (distance) P-C4' energy: -13.151 flat angles C4'-P-C4' energy: -15.418 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -17.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -277.095489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.095489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.095489 (E_RNA) where: Base-Base interactions energy: -204.522 where: short stacking energy: -88.446 Base-Backbone interact. energy: 1.493 local terms energy: -74.066149 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -13.937 flat angles P-C4'-P energy: -2.971 tors. eta vs tors. theta energy: -21.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -282.616617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.616617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.616617 (E_RNA) where: Base-Base interactions energy: -196.353 where: short stacking energy: -77.315 Base-Backbone interact. energy: -0.025 local terms energy: -86.238651 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -22.928 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: 10, replica: 6 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -104.335278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.335278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.335278 (E_RNA) where: Base-Base interactions energy: -42.309 where: short stacking energy: -41.875 Base-Backbone interact. energy: -0.108 local terms energy: -61.918579 where: bonds (distance) C4'-P energy: -12.195 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -7.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -330.894952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.894952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.894952 (E_RNA) where: Base-Base interactions energy: -231.528 where: short stacking energy: -84.648 Base-Backbone interact. energy: -0.369 local terms energy: -98.997932 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -22.037 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -25.375 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: 9 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -323.232533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.232533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.232533 (E_RNA) where: Base-Base interactions energy: -224.304 where: short stacking energy: -89.007 Base-Backbone interact. energy: -0.014 local terms energy: -98.915176 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -15.590 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -27.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -321.219952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.219952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.219952 (E_RNA) where: Base-Base interactions energy: -223.535 where: short stacking energy: -90.161 Base-Backbone interact. energy: -0.064 local terms energy: -97.620774 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -19.248 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -23.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -302.009741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.009741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.009741 (E_RNA) where: Base-Base interactions energy: -205.130 where: short stacking energy: -87.561 Base-Backbone interact. energy: -0.190 local terms energy: -96.689664 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -23.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -312.996393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.996393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.996393 (E_RNA) where: Base-Base interactions energy: -217.017 where: short stacking energy: -93.005 Base-Backbone interact. energy: -0.044 local terms energy: -95.935050 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -27.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -301.691627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.691627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.691627 (E_RNA) where: Base-Base interactions energy: -215.825 where: short stacking energy: -86.433 Base-Backbone interact. energy: -0.070 local terms energy: -85.796963 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -23.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -286.923333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.923333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.923333 (E_RNA) where: Base-Base interactions energy: -197.710 where: short stacking energy: -89.990 Base-Backbone interact. energy: -0.079 local terms energy: -89.134126 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -16.449 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -20.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -277.293655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.293655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.293655 (E_RNA) where: Base-Base interactions energy: -193.614 where: short stacking energy: -72.989 Base-Backbone interact. energy: -0.694 local terms energy: -82.985555 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -18.433 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: 2 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -288.759061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.759061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.759061 (E_RNA) where: Base-Base interactions energy: -211.099 where: short stacking energy: -91.726 Base-Backbone interact. energy: -0.362 local terms energy: -77.298126 where: bonds (distance) C4'-P energy: -14.562 bonds (distance) P-C4' energy: -12.325 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -7.079 tors. eta vs tors. theta energy: -26.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -96.870491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.870491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.870491 (E_RNA) where: Base-Base interactions energy: -29.373 where: short stacking energy: -29.373 Base-Backbone interact. energy: -0.091 local terms energy: -67.406533 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -15.222 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -10.537 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: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -340.730720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.730720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.730720 (E_RNA) where: Base-Base interactions energy: -241.517 where: short stacking energy: -93.454 Base-Backbone interact. energy: -0.221 local terms energy: -98.992426 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -10.208 tors. eta vs tors. theta energy: -29.257 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: 439 Temperature: 0.950000 Total energy: -324.343912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.343912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.343912 (E_RNA) where: Base-Base interactions energy: -224.985 where: short stacking energy: -91.572 Base-Backbone interact. energy: -0.367 local terms energy: -98.991343 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: -26.435 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: 9 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -324.819605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.819605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.819605 (E_RNA) where: Base-Base interactions energy: -234.569 where: short stacking energy: -89.330 Base-Backbone interact. energy: -0.589 local terms energy: -89.661299 where: bonds (distance) C4'-P energy: -12.430 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -20.434 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -26.081 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: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -311.504174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.504174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.504174 (E_RNA) where: Base-Base interactions energy: -218.189 where: short stacking energy: -89.982 Base-Backbone interact. energy: -0.327 local terms energy: -92.988607 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -11.892 tors. eta vs tors. theta energy: -22.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -303.993371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.993371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.993371 (E_RNA) where: Base-Base interactions energy: -222.964 where: short stacking energy: -80.575 Base-Backbone interact. energy: -0.319 local terms energy: -80.710740 where: bonds (distance) C4'-P energy: -12.451 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -19.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -302.397997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.397997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.397997 (E_RNA) where: Base-Base interactions energy: -218.775 where: short stacking energy: -89.859 Base-Backbone interact. energy: 0.869 local terms energy: -84.492210 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -8.410 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -26.205 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: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -296.348970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.348970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.348970 (E_RNA) where: Base-Base interactions energy: -210.983 where: short stacking energy: -87.184 Base-Backbone interact. energy: -0.001 local terms energy: -85.365157 where: bonds (distance) C4'-P energy: -17.600 bonds (distance) P-C4' energy: -12.735 flat angles C4'-P-C4' energy: -17.131 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -27.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -292.790293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.790293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.790293 (E_RNA) where: Base-Base interactions energy: -215.208 where: short stacking energy: -80.390 Base-Backbone interact. energy: -0.610 local terms energy: -76.971924 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -11.566 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -19.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -288.087889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.087889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.087889 (E_RNA) where: Base-Base interactions energy: -204.883 where: short stacking energy: -72.461 Base-Backbone interact. energy: -0.115 local terms energy: -83.089894 where: bonds (distance) C4'-P energy: -11.747 bonds (distance) P-C4' energy: -18.194 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -23.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -91.499695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.499695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.499695 (E_RNA) where: Base-Base interactions energy: -31.315 where: short stacking energy: -31.315 Base-Backbone interact. energy: -0.182 local terms energy: -60.002656 where: bonds (distance) C4'-P energy: -11.267 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -19.906 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -2.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -324.776282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.776282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.776282 (E_RNA) where: Base-Base interactions energy: -222.088 where: short stacking energy: -94.161 Base-Backbone interact. energy: -0.900 local terms energy: -101.789032 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -27.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -334.539907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.539907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.539907 (E_RNA) where: Base-Base interactions energy: -230.309 where: short stacking energy: -101.631 Base-Backbone interact. energy: 0.447 local terms energy: -104.678151 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -14.939 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: 3, replica: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -317.656758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.656758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.656758 (E_RNA) where: Base-Base interactions energy: -223.236 where: short stacking energy: -89.242 Base-Backbone interact. energy: -0.005 local terms energy: -94.415988 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -26.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -301.212477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.212477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.212477 (E_RNA) where: Base-Base interactions energy: -216.090 where: short stacking energy: -83.766 Base-Backbone interact. energy: -0.473 local terms energy: -84.649595 where: bonds (distance) C4'-P energy: -12.373 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -21.493 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: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -314.396677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.396677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.396677 (E_RNA) where: Base-Base interactions energy: -221.975 where: short stacking energy: -81.589 Base-Backbone interact. energy: -1.144 local terms energy: -91.277324 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -20.709 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: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -299.977481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.977481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.977481 (E_RNA) where: Base-Base interactions energy: -210.508 where: short stacking energy: -89.047 Base-Backbone interact. energy: -0.032 local terms energy: -89.438225 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -24.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -302.969808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.969808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.969808 (E_RNA) where: Base-Base interactions energy: -213.964 where: short stacking energy: -92.456 Base-Backbone interact. energy: -1.400 local terms energy: -87.605701 where: bonds (distance) C4'-P energy: -12.503 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -14.751 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -28.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -297.468815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.468815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.468815 (E_RNA) where: Base-Base interactions energy: -209.505 where: short stacking energy: -91.303 Base-Backbone interact. energy: -0.017 local terms energy: -87.947657 where: bonds (distance) C4'-P energy: -10.591 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -25.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -251.624793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.624793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.624793 (E_RNA) where: Base-Base interactions energy: -174.540 where: short stacking energy: -74.712 Base-Backbone interact. energy: -0.090 local terms energy: -76.995415 where: bonds (distance) C4'-P energy: -15.068 bonds (distance) P-C4' energy: -10.161 flat angles C4'-P-C4' energy: -18.916 flat angles P-C4'-P energy: -12.426 tors. eta vs tors. theta energy: -20.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -86.630696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.630696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.630696 (E_RNA) where: Base-Base interactions energy: -35.160 where: short stacking energy: -22.826 Base-Backbone interact. energy: -1.538 local terms energy: -49.932691 where: bonds (distance) C4'-P energy: -12.568 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: 2.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -328.665209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.665209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.665209 (E_RNA) where: Base-Base interactions energy: -223.563 where: short stacking energy: -91.156 Base-Backbone interact. energy: -0.383 local terms energy: -104.719961 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -22.496 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -28.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -322.807655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.807655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.807655 (E_RNA) where: Base-Base interactions energy: -234.597 where: short stacking energy: -88.723 Base-Backbone interact. energy: -0.202 local terms energy: -88.008836 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -19.133 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -10.184 tors. eta vs tors. theta energy: -24.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -323.366095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.366095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.366095 (E_RNA) where: Base-Base interactions energy: -224.990 where: short stacking energy: -101.655 Base-Backbone interact. energy: -0.044 local terms energy: -98.332353 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -25.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -310.029204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.029204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.029204 (E_RNA) where: Base-Base interactions energy: -218.782 where: short stacking energy: -82.569 Base-Backbone interact. energy: 0.117 local terms energy: -91.364351 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -19.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -303.613055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.613055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.613055 (E_RNA) where: Base-Base interactions energy: -213.752 where: short stacking energy: -91.407 Base-Backbone interact. energy: -0.319 local terms energy: -89.542695 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -17.195 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -26.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -307.132275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.132275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.132275 (E_RNA) where: Base-Base interactions energy: -220.635 where: short stacking energy: -96.215 Base-Backbone interact. energy: -0.132 local terms energy: -86.364620 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -18.574 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -25.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -308.106181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.106181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.106181 (E_RNA) where: Base-Base interactions energy: -213.753 where: short stacking energy: -95.519 Base-Backbone interact. energy: -0.003 local terms energy: -94.350084 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -19.778 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -27.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -270.393234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.393234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.393234 (E_RNA) where: Base-Base interactions energy: -184.415 where: short stacking energy: -72.604 Base-Backbone interact. energy: -0.094 local terms energy: -85.884397 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -11.454 tors. eta vs tors. theta energy: -23.179 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: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -227.533814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.533814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.533814 (E_RNA) where: Base-Base interactions energy: -148.081 where: short stacking energy: -68.038 Base-Backbone interact. energy: -0.090 local terms energy: -79.362997 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -10.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -102.096289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.096289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.096289 (E_RNA) where: Base-Base interactions energy: -34.657 where: short stacking energy: -33.875 Base-Backbone interact. energy: -0.060 local terms energy: -67.379390 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -6.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -328.654325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.654325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.654325 (E_RNA) where: Base-Base interactions energy: -229.612 where: short stacking energy: -102.846 Base-Backbone interact. energy: -0.001 local terms energy: -99.041479 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -15.435 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -29.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -326.619697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.619697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.619697 (E_RNA) where: Base-Base interactions energy: -220.589 where: short stacking energy: -94.228 Base-Backbone interact. energy: -0.004 local terms energy: -106.025880 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: -27.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -325.874365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.874365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.874365 (E_RNA) where: Base-Base interactions energy: -224.224 where: short stacking energy: -98.918 Base-Backbone interact. energy: -0.004 local terms energy: -101.645871 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -16.962 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -29.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -316.775337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.775337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.775337 (E_RNA) where: Base-Base interactions energy: -221.771 where: short stacking energy: -90.821 Base-Backbone interact. energy: -0.116 local terms energy: -94.889091 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -24.380 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: 5, replica: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -301.123239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.123239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.123239 (E_RNA) where: Base-Base interactions energy: -204.068 where: short stacking energy: -81.452 Base-Backbone interact. energy: -0.221 local terms energy: -96.833804 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -17.412 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -25.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -299.844650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.844650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.844650 (E_RNA) where: Base-Base interactions energy: -210.916 where: short stacking energy: -77.751 Base-Backbone interact. energy: -0.256 local terms energy: -88.673131 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -18.253 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -17.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -287.839404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.839404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.839404 (E_RNA) where: Base-Base interactions energy: -203.546 where: short stacking energy: -77.429 Base-Backbone interact. energy: -0.102 local terms energy: -84.191633 where: bonds (distance) C4'-P energy: -16.286 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -20.739 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: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -275.351389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.351389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.351389 (E_RNA) where: Base-Base interactions energy: -185.590 where: short stacking energy: -82.098 Base-Backbone interact. energy: -1.405 local terms energy: -88.356282 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -9.108 tors. eta vs tors. theta energy: -21.408 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: 2 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -272.890704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.890704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.890704 (E_RNA) where: Base-Base interactions energy: -196.141 where: short stacking energy: -78.639 Base-Backbone interact. energy: 0.034 local terms energy: -76.783896 where: bonds (distance) C4'-P energy: -9.538 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -20.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -88.325698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.325698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.325698 (E_RNA) where: Base-Base interactions energy: -34.581 where: short stacking energy: -25.942 Base-Backbone interact. energy: -0.296 local terms energy: -53.449004 where: bonds (distance) C4'-P energy: -12.610 bonds (distance) P-C4' energy: -14.745 flat angles C4'-P-C4' energy: -10.639 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -1.755 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: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -337.233851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.233851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.233851 (E_RNA) where: Base-Base interactions energy: -238.545 where: short stacking energy: -94.599 Base-Backbone interact. energy: -0.393 local terms energy: -98.295336 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -22.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -319.852172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.852172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.852172 (E_RNA) where: Base-Base interactions energy: -222.262 where: short stacking energy: -89.614 Base-Backbone interact. energy: 0.147 local terms energy: -97.736998 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -26.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -322.409827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.409827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.409827 (E_RNA) where: Base-Base interactions energy: -223.227 where: short stacking energy: -96.619 Base-Backbone interact. energy: -0.909 local terms energy: -98.273564 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -27.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -314.965213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.965213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.965213 (E_RNA) where: Base-Base interactions energy: -223.120 where: short stacking energy: -86.150 Base-Backbone interact. energy: -0.156 local terms energy: -91.688512 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -27.144 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: 9 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -304.846126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.846126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.846126 (E_RNA) where: Base-Base interactions energy: -209.866 where: short stacking energy: -87.713 Base-Backbone interact. energy: -0.018 local terms energy: -94.961751 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -17.534 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -26.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -300.733692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.733692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.733692 (E_RNA) where: Base-Base interactions energy: -207.827 where: short stacking energy: -93.416 Base-Backbone interact. energy: -0.005 local terms energy: -92.902114 where: bonds (distance) C4'-P energy: -12.225 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -27.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -303.898510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.898510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.898510 (E_RNA) where: Base-Base interactions energy: -211.374 where: short stacking energy: -90.602 Base-Backbone interact. energy: -0.001 local terms energy: -92.523763 where: bonds (distance) C4'-P energy: -11.951 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -25.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -273.079272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.079272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.079272 (E_RNA) where: Base-Base interactions energy: -186.365 where: short stacking energy: -67.608 Base-Backbone interact. energy: -0.186 local terms energy: -86.528278 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -17.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -281.141899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.141899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.141899 (E_RNA) where: Base-Base interactions energy: -191.310 where: short stacking energy: -83.125 Base-Backbone interact. energy: -0.257 local terms energy: -89.575372 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -19.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -95.358861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.358861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.358861 (E_RNA) where: Base-Base interactions energy: -33.174 where: short stacking energy: -33.174 Base-Backbone interact. energy: -0.042 local terms energy: -62.142462 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -10.418 flat angles P-C4'-P energy: -7.471 tors. eta vs tors. theta energy: -3.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -334.504757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.504757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.504757 (E_RNA) where: Base-Base interactions energy: -228.026 where: short stacking energy: -90.646 Base-Backbone interact. energy: 0.025 local terms energy: -106.503531 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -25.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -335.656280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.656280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.656280 (E_RNA) where: Base-Base interactions energy: -239.598 where: short stacking energy: -103.037 Base-Backbone interact. energy: 0.302 local terms energy: -96.360799 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -27.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -323.119201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.119201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.119201 (E_RNA) where: Base-Base interactions energy: -231.639 where: short stacking energy: -101.533 Base-Backbone interact. energy: -0.002 local terms energy: -91.477999 where: bonds (distance) C4'-P energy: -9.695 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -26.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -310.968635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.968635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.968635 (E_RNA) where: Base-Base interactions energy: -210.115 where: short stacking energy: -78.018 Base-Backbone interact. energy: -0.071 local terms energy: -100.782512 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -22.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -299.356161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.356161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.356161 (E_RNA) where: Base-Base interactions energy: -204.166 where: short stacking energy: -87.808 Base-Backbone interact. energy: -0.011 local terms energy: -95.178843 where: bonds (distance) C4'-P energy: -15.471 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -19.752 flat angles P-C4'-P energy: -17.627 tors. eta vs tors. theta energy: -23.485 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: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -287.882946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.882946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.882946 (E_RNA) where: Base-Base interactions energy: -199.358 where: short stacking energy: -82.032 Base-Backbone interact. energy: -0.089 local terms energy: -88.436256 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -22.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -298.205836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.205836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.205836 (E_RNA) where: Base-Base interactions energy: -211.483 where: short stacking energy: -89.445 Base-Backbone interact. energy: -0.073 local terms energy: -86.650042 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -8.878 tors. eta vs tors. theta energy: -24.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -280.500541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.500541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.500541 (E_RNA) where: Base-Base interactions energy: -195.235 where: short stacking energy: -78.889 Base-Backbone interact. energy: -0.093 local terms energy: -85.172662 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -17.879 flat angles P-C4'-P energy: -13.166 tors. eta vs tors. theta energy: -24.498 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: 5 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -230.521585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.521585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.521585 (E_RNA) where: Base-Base interactions energy: -159.008 where: short stacking energy: -61.285 Base-Backbone interact. energy: -0.115 local terms energy: -71.398691 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -10.050 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: 10, replica: 6 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -96.560295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.560295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.560295 (E_RNA) where: Base-Base interactions energy: -27.052 where: short stacking energy: -26.132 Base-Backbone interact. energy: 0.656 local terms energy: -70.163785 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -10.779 tors. eta vs tors. theta energy: -6.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -330.243323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.243323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.243323 (E_RNA) where: Base-Base interactions energy: -232.042 where: short stacking energy: -96.347 Base-Backbone interact. energy: -0.008 local terms energy: -98.192852 where: bonds (distance) C4'-P energy: -14.984 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -27.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -323.361672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.361672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.361672 (E_RNA) where: Base-Base interactions energy: -225.508 where: short stacking energy: -92.156 Base-Backbone interact. energy: -0.362 local terms energy: -97.491751 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -29.054 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: 445 Temperature: 1.000000 Total energy: -317.065411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.065411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.065411 (E_RNA) where: Base-Base interactions energy: -222.374 where: short stacking energy: -91.200 Base-Backbone interact. energy: -0.360 local terms energy: -94.331955 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -18.876 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -25.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -315.785777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.785777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.785777 (E_RNA) where: Base-Base interactions energy: -222.792 where: short stacking energy: -83.102 Base-Backbone interact. energy: -0.090 local terms energy: -92.902982 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -22.305 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: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -306.476133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.476133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.476133 (E_RNA) where: Base-Base interactions energy: -219.718 where: short stacking energy: -92.098 Base-Backbone interact. energy: -0.005 local terms energy: -86.753817 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -24.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -281.141394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.141394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.141394 (E_RNA) where: Base-Base interactions energy: -195.167 where: short stacking energy: -76.768 Base-Backbone interact. energy: -0.104 local terms energy: -85.870459 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -15.518 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -23.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -285.305296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.305296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.305296 (E_RNA) where: Base-Base interactions energy: -197.535 where: short stacking energy: -82.816 Base-Backbone interact. energy: -0.083 local terms energy: -87.686873 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -6.161 tors. eta vs tors. theta energy: -28.706 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: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -291.521934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.521934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.521934 (E_RNA) where: Base-Base interactions energy: -201.096 where: short stacking energy: -82.218 Base-Backbone interact. energy: 1.970 local terms energy: -92.396358 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -25.701 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: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -264.196695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.196695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.196695 (E_RNA) where: Base-Base interactions energy: -175.185 where: short stacking energy: -75.370 Base-Backbone interact. energy: -0.150 local terms energy: -88.861529 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -22.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -123.283941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.283941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.283941 (E_RNA) where: Base-Base interactions energy: -54.370 where: short stacking energy: -30.006 Base-Backbone interact. energy: -0.113 local terms energy: -68.801340 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -14.573 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -4.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -332.024945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.024945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.024945 (E_RNA) where: Base-Base interactions energy: -228.826 where: short stacking energy: -96.863 Base-Backbone interact. energy: -0.003 local terms energy: -103.196384 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -29.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -322.151032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.151032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.151032 (E_RNA) where: Base-Base interactions energy: -220.016 where: short stacking energy: -89.277 Base-Backbone interact. energy: -1.209 local terms energy: -100.926359 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -13.053 tors. eta vs tors. theta energy: -30.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -325.843224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.843224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.843224 (E_RNA) where: Base-Base interactions energy: -231.600 where: short stacking energy: -90.043 Base-Backbone interact. energy: 0.803 local terms energy: -95.046580 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -24.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -309.440560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.440560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.440560 (E_RNA) where: Base-Base interactions energy: -210.861 where: short stacking energy: -98.361 Base-Backbone interact. energy: -0.075 local terms energy: -98.504450 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -28.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -307.523668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.523668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.523668 (E_RNA) where: Base-Base interactions energy: -209.422 where: short stacking energy: -83.951 Base-Backbone interact. energy: -0.636 local terms energy: -97.465243 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -12.867 tors. eta vs tors. theta energy: -22.988 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: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -305.530628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.530628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.530628 (E_RNA) where: Base-Base interactions energy: -208.435 where: short stacking energy: -83.064 Base-Backbone interact. energy: -0.718 local terms energy: -96.377550 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -26.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -291.114712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.114712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.114712 (E_RNA) where: Base-Base interactions energy: -207.451 where: short stacking energy: -84.192 Base-Backbone interact. energy: -0.152 local terms energy: -83.510811 where: bonds (distance) C4'-P energy: -13.344 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -20.433 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -25.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -286.820627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.820627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.820627 (E_RNA) where: Base-Base interactions energy: -202.655 where: short stacking energy: -81.170 Base-Backbone interact. energy: -1.171 local terms energy: -82.994227 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -21.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -254.638098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.638098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.638098 (E_RNA) where: Base-Base interactions energy: -175.171 where: short stacking energy: -72.650 Base-Backbone interact. energy: 0.881 local terms energy: -80.348457 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -20.075 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: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -84.893335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.893335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.893335 (E_RNA) where: Base-Base interactions energy: -22.882 where: short stacking energy: -22.540 Base-Backbone interact. energy: 1.141 local terms energy: -63.152091 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: 2.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -333.759691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.759691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.759691 (E_RNA) where: Base-Base interactions energy: -234.233 where: short stacking energy: -107.688 Base-Backbone interact. energy: -0.115 local terms energy: -99.411184 where: bonds (distance) C4'-P energy: -18.375 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -12.618 tors. eta vs tors. theta energy: -27.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -327.231568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.231568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.231568 (E_RNA) where: Base-Base interactions energy: -230.095 where: short stacking energy: -91.820 Base-Backbone interact. energy: -0.005 local terms energy: -97.131423 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -12.897 tors. eta vs tors. theta energy: -26.594 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: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -316.808300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.808300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.808300 (E_RNA) where: Base-Base interactions energy: -210.891 where: short stacking energy: -90.333 Base-Backbone interact. energy: -0.050 local terms energy: -105.867541 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -25.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -327.713735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.713735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.713735 (E_RNA) where: Base-Base interactions energy: -232.157 where: short stacking energy: -100.480 Base-Backbone interact. energy: -0.854 local terms energy: -94.703516 where: bonds (distance) C4'-P energy: -16.022 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -21.934 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -27.178 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: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -303.107379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.107379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.107379 (E_RNA) where: Base-Base interactions energy: -212.085 where: short stacking energy: -90.064 Base-Backbone interact. energy: -0.053 local terms energy: -90.968832 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -24.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -300.735267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.735267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.735267 (E_RNA) where: Base-Base interactions energy: -197.385 where: short stacking energy: -79.214 Base-Backbone interact. energy: -0.296 local terms energy: -103.053344 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -24.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -301.055049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.055049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.055049 (E_RNA) where: Base-Base interactions energy: -209.834 where: short stacking energy: -95.492 Base-Backbone interact. energy: -0.028 local terms energy: -91.192888 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -13.968 tors. eta vs tors. theta energy: -24.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -277.145410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.145410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.145410 (E_RNA) where: Base-Base interactions energy: -196.400 where: short stacking energy: -81.319 Base-Backbone interact. energy: -0.169 local terms energy: -80.575959 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -18.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -272.263208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.263208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.263208 (E_RNA) where: Base-Base interactions energy: -190.583 where: short stacking energy: -82.409 Base-Backbone interact. energy: -0.127 local terms energy: -81.553524 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -19.913 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: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -93.246992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.246992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.246992 (E_RNA) where: Base-Base interactions energy: -34.184 where: short stacking energy: -32.667 Base-Backbone interact. energy: -0.108 local terms energy: -58.955426 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -12.798 flat angles P-C4'-P energy: -6.245 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: 1, replica: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -328.529063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.529063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.529063 (E_RNA) where: Base-Base interactions energy: -221.058 where: short stacking energy: -98.444 Base-Backbone interact. energy: -0.008 local terms energy: -107.462702 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -30.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -324.956035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.956035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.956035 (E_RNA) where: Base-Base interactions energy: -218.643 where: short stacking energy: -94.275 Base-Backbone interact. energy: -0.313 local terms energy: -106.000561 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -26.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -326.898543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.898543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.898543 (E_RNA) where: Base-Base interactions energy: -226.218 where: short stacking energy: -94.884 Base-Backbone interact. energy: -0.135 local terms energy: -100.545622 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -16.226 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -26.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -305.064648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.064648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.064648 (E_RNA) where: Base-Base interactions energy: -208.197 where: short stacking energy: -78.933 Base-Backbone interact. energy: -0.779 local terms energy: -96.088120 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -24.820 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: 448 Temperature: 1.100000 Total energy: -306.567131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.567131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.567131 (E_RNA) where: Base-Base interactions energy: -214.877 where: short stacking energy: -85.429 Base-Backbone interact. energy: -0.001 local terms energy: -91.689446 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -25.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -306.047429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.047429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.047429 (E_RNA) where: Base-Base interactions energy: -210.449 where: short stacking energy: -82.200 Base-Backbone interact. energy: -0.473 local terms energy: -95.125313 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -27.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -309.285453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.285453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.285453 (E_RNA) where: Base-Base interactions energy: -217.353 where: short stacking energy: -92.681 Base-Backbone interact. energy: -0.358 local terms energy: -91.574218 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -16.343 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -27.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -265.145036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.145036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.145036 (E_RNA) where: Base-Base interactions energy: -189.683 where: short stacking energy: -81.213 Base-Backbone interact. energy: 0.115 local terms energy: -75.577039 where: bonds (distance) C4'-P energy: -8.425 bonds (distance) P-C4' energy: -16.232 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -8.520 tors. eta vs tors. theta energy: -22.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -285.306102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.306102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.306102 (E_RNA) where: Base-Base interactions energy: -202.220 where: short stacking energy: -86.375 Base-Backbone interact. energy: -0.003 local terms energy: -83.082565 where: bonds (distance) C4'-P energy: -12.144 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -15.596 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -22.617 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: 6 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -95.000421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.000421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.000421 (E_RNA) where: Base-Base interactions energy: -29.783 where: short stacking energy: -29.783 Base-Backbone interact. energy: 0.542 local terms energy: -65.758756 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -15.110 flat angles C4'-P-C4' energy: -16.984 flat angles P-C4'-P energy: -10.080 tors. eta vs tors. theta energy: -4.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -328.403591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.403591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.403591 (E_RNA) where: Base-Base interactions energy: -230.828 where: short stacking energy: -86.762 Base-Backbone interact. energy: -0.787 local terms energy: -96.789291 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -21.866 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -23.030 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: 449 Temperature: 0.950000 Total energy: -326.148076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.148076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.148076 (E_RNA) where: Base-Base interactions energy: -232.123 where: short stacking energy: -91.442 Base-Backbone interact. energy: -0.031 local terms energy: -93.994254 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -16.466 tors. eta vs tors. theta energy: -20.929 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: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -326.562353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.562353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.562353 (E_RNA) where: Base-Base interactions energy: -225.357 where: short stacking energy: -96.794 Base-Backbone interact. energy: -1.197 local terms energy: -100.008325 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -14.701 tors. eta vs tors. theta energy: -29.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -315.561611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.561611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.561611 (E_RNA) where: Base-Base interactions energy: -220.468 where: short stacking energy: -97.249 Base-Backbone interact. energy: -0.001 local terms energy: -95.092094 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -25.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -315.168974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.168974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.168974 (E_RNA) where: Base-Base interactions energy: -224.073 where: short stacking energy: -96.758 Base-Backbone interact. energy: -0.302 local terms energy: -90.794526 where: bonds (distance) C4'-P energy: -12.853 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -22.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -302.825049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.825049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.825049 (E_RNA) where: Base-Base interactions energy: -211.972 where: short stacking energy: -90.876 Base-Backbone interact. energy: -0.092 local terms energy: -90.761120 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -27.273 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: 7, replica: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -298.792373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.792373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.792373 (E_RNA) where: Base-Base interactions energy: -202.365 where: short stacking energy: -87.871 Base-Backbone interact. energy: -1.091 local terms energy: -95.337031 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -27.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -266.835956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.835956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.835956 (E_RNA) where: Base-Base interactions energy: -196.073 where: short stacking energy: -78.495 Base-Backbone interact. energy: -0.003 local terms energy: -70.760094 where: bonds (distance) C4'-P energy: -5.107 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -21.451 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: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -289.476793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.476793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.476793 (E_RNA) where: Base-Base interactions energy: -201.725 where: short stacking energy: -89.151 Base-Backbone interact. energy: -0.001 local terms energy: -87.751144 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -27.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -102.147302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.147302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.147302 (E_RNA) where: Base-Base interactions energy: -40.288 where: short stacking energy: -28.492 Base-Backbone interact. energy: 0.598 local terms energy: -62.457621 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -3.563 tors. eta vs tors. theta energy: -1.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -331.611613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.611613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.611613 (E_RNA) where: Base-Base interactions energy: -241.555 where: short stacking energy: -94.296 Base-Backbone interact. energy: 1.673 local terms energy: -91.729466 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -24.458 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: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -327.672988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.672988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.672988 (E_RNA) where: Base-Base interactions energy: -233.499 where: short stacking energy: -90.820 Base-Backbone interact. energy: -0.638 local terms energy: -93.536097 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -21.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -326.759809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.759809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.759809 (E_RNA) where: Base-Base interactions energy: -228.144 where: short stacking energy: -90.854 Base-Backbone interact. energy: -0.003 local terms energy: -98.612334 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -25.555 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: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -314.810344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.810344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.810344 (E_RNA) where: Base-Base interactions energy: -214.950 where: short stacking energy: -91.431 Base-Backbone interact. energy: -0.567 local terms energy: -99.293164 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -29.137 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: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -316.019936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.019936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.019936 (E_RNA) where: Base-Base interactions energy: -220.535 where: short stacking energy: -95.093 Base-Backbone interact. energy: -0.006 local terms energy: -95.478515 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -13.740 tors. eta vs tors. theta energy: -24.754 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: 450 Temperature: 1.150000 Total energy: -302.079305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.079305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.079305 (E_RNA) where: Base-Base interactions energy: -215.711 where: short stacking energy: -88.770 Base-Backbone interact. energy: -0.651 local terms energy: -85.717304 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -16.541 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -27.088 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: 7 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -294.837274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.837274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.837274 (E_RNA) where: Base-Base interactions energy: -209.661 where: short stacking energy: -86.411 Base-Backbone interact. energy: -0.181 local terms energy: -84.995019 where: bonds (distance) C4'-P energy: -12.471 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -20.074 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -21.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -284.242632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.242632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.242632 (E_RNA) where: Base-Base interactions energy: -197.913 where: short stacking energy: -85.060 Base-Backbone interact. energy: -1.077 local terms energy: -85.252643 where: bonds (distance) C4'-P energy: -11.040 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -10.656 tors. eta vs tors. theta energy: -25.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -287.334951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.334951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.334951 (E_RNA) where: Base-Base interactions energy: -194.856 where: short stacking energy: -85.763 Base-Backbone interact. energy: -0.680 local terms energy: -91.798079 where: bonds (distance) C4'-P energy: -13.678 bonds (distance) P-C4' energy: -19.202 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -24.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -92.506222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.506222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.506222 (E_RNA) where: Base-Base interactions energy: -25.942 where: short stacking energy: -24.631 Base-Backbone interact. energy: -0.129 local terms energy: -66.435695 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: 0.697 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: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -330.568706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.568706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.568706 (E_RNA) where: Base-Base interactions energy: -228.647 where: short stacking energy: -90.414 Base-Backbone interact. energy: -0.138 local terms energy: -101.784554 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -25.326 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: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -325.748336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.748336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.748336 (E_RNA) where: Base-Base interactions energy: -224.095 where: short stacking energy: -96.387 Base-Backbone interact. energy: -0.044 local terms energy: -101.609292 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -29.691 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: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -320.477352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.477352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.477352 (E_RNA) where: Base-Base interactions energy: -226.810 where: short stacking energy: -87.462 Base-Backbone interact. energy: -0.007 local terms energy: -93.659920 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -24.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -321.070534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.070534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.070534 (E_RNA) where: Base-Base interactions energy: -222.219 where: short stacking energy: -94.083 Base-Backbone interact. energy: -0.171 local terms energy: -98.681014 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -18.304 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -11.471 tors. eta vs tors. theta energy: -28.627 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: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -312.428128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.428128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.428128 (E_RNA) where: Base-Base interactions energy: -216.346 where: short stacking energy: -85.778 Base-Backbone interact. energy: -0.084 local terms energy: -95.998532 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -26.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -294.136567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.136567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.136567 (E_RNA) where: Base-Base interactions energy: -206.222 where: short stacking energy: -88.734 Base-Backbone interact. energy: -0.226 local terms energy: -87.688703 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -21.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -307.733093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.733093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.733093 (E_RNA) where: Base-Base interactions energy: -212.139 where: short stacking energy: -97.207 Base-Backbone interact. energy: 2.020 local terms energy: -97.613859 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -31.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -284.641646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.641646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.641646 (E_RNA) where: Base-Base interactions energy: -198.852 where: short stacking energy: -81.053 Base-Backbone interact. energy: -0.075 local terms energy: -85.715212 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -22.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -263.946782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.946782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.946782 (E_RNA) where: Base-Base interactions energy: -184.110 where: short stacking energy: -73.088 Base-Backbone interact. energy: -0.126 local terms energy: -79.710952 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -11.363 flat angles C4'-P-C4' energy: -17.299 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -22.084 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: 10, replica: 6 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -88.581351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.581351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.581351 (E_RNA) where: Base-Base interactions energy: -39.061 where: short stacking energy: -31.023 Base-Backbone interact. energy: 0.310 local terms energy: -49.831056 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -10.653 flat angles C4'-P-C4' energy: -9.637 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -1.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -332.053239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.053239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.053239 (E_RNA) where: Base-Base interactions energy: -229.349 where: short stacking energy: -94.054 Base-Backbone interact. energy: -0.002 local terms energy: -102.702649 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -29.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -316.204548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.204548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.204548 (E_RNA) where: Base-Base interactions energy: -212.837 where: short stacking energy: -89.707 Base-Backbone interact. energy: -0.037 local terms energy: -103.330214 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -28.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -326.696686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.696686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.696686 (E_RNA) where: Base-Base interactions energy: -224.006 where: short stacking energy: -96.952 Base-Backbone interact. energy: -0.067 local terms energy: -102.624347 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -19.322 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -28.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -313.381761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.381761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.381761 (E_RNA) where: Base-Base interactions energy: -227.790 where: short stacking energy: -91.235 Base-Backbone interact. energy: -0.001 local terms energy: -85.591656 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -25.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -305.052070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.052070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.052070 (E_RNA) where: Base-Base interactions energy: -211.806 where: short stacking energy: -90.536 Base-Backbone interact. energy: -0.909 local terms energy: -92.337190 where: bonds (distance) C4'-P energy: -20.573 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -19.355 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -24.548 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: 452 Temperature: 1.150000 Total energy: -304.876100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.876100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.876100 (E_RNA) where: Base-Base interactions energy: -220.669 where: short stacking energy: -92.814 Base-Backbone interact. energy: -0.097 local terms energy: -84.109300 where: bonds (distance) C4'-P energy: -13.474 bonds (distance) P-C4' energy: -11.441 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -25.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -302.492465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.492465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.492465 (E_RNA) where: Base-Base interactions energy: -217.772 where: short stacking energy: -86.782 Base-Backbone interact. energy: -0.820 local terms energy: -83.900783 where: bonds (distance) C4'-P energy: -18.668 bonds (distance) P-C4' energy: -10.005 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -25.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -279.405515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.405515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.405515 (E_RNA) where: Base-Base interactions energy: -194.670 where: short stacking energy: -78.857 Base-Backbone interact. energy: -0.185 local terms energy: -84.550388 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -14.830 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -21.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -262.831863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.831863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.831863 (E_RNA) where: Base-Base interactions energy: -175.115 where: short stacking energy: -71.823 Base-Backbone interact. energy: -0.058 local terms energy: -87.658940 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -19.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -102.645863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.645863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.645863 (E_RNA) where: Base-Base interactions energy: -41.477 where: short stacking energy: -27.744 Base-Backbone interact. energy: -0.350 local terms energy: -60.819447 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -13.796 flat angles P-C4'-P energy: -7.231 tors. eta vs tors. theta energy: -3.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -325.638531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.638531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.638531 (E_RNA) where: Base-Base interactions energy: -235.335 where: short stacking energy: -99.518 Base-Backbone interact. energy: -0.095 local terms energy: -90.208693 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -27.522 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: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -327.817892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.817892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.817892 (E_RNA) where: Base-Base interactions energy: -228.098 where: short stacking energy: -102.002 Base-Backbone interact. energy: -0.054 local terms energy: -99.665447 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -26.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -316.980367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.980367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.980367 (E_RNA) where: Base-Base interactions energy: -219.765 where: short stacking energy: -88.663 Base-Backbone interact. energy: -0.194 local terms energy: -97.021127 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -18.515 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: 4, replica: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -326.308696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.308696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.308696 (E_RNA) where: Base-Base interactions energy: -233.145 where: short stacking energy: -97.180 Base-Backbone interact. energy: -0.011 local terms energy: -93.152405 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -27.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -307.888013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.888013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.888013 (E_RNA) where: Base-Base interactions energy: -215.752 where: short stacking energy: -87.227 Base-Backbone interact. energy: 0.493 local terms energy: -92.628453 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -24.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -299.821326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.821326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.821326 (E_RNA) where: Base-Base interactions energy: -205.189 where: short stacking energy: -86.402 Base-Backbone interact. energy: -0.000 local terms energy: -94.631723 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -25.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -294.659518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.659518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.659518 (E_RNA) where: Base-Base interactions energy: -210.432 where: short stacking energy: -89.505 Base-Backbone interact. energy: -0.282 local terms energy: -83.945258 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -12.820 flat angles C4'-P-C4' energy: -13.442 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -27.845 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: 453 Temperature: 1.250000 Total energy: -263.869477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.869477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.869477 (E_RNA) where: Base-Base interactions energy: -177.805 where: short stacking energy: -76.416 Base-Backbone interact. energy: -0.296 local terms energy: -85.768808 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -18.692 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -21.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -264.297492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.297492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.297492 (E_RNA) where: Base-Base interactions energy: -185.253 where: short stacking energy: -78.804 Base-Backbone interact. energy: -1.182 local terms energy: -77.862673 where: bonds (distance) C4'-P energy: -11.926 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: -21.536 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: 6 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -92.879114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.879114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.879114 (E_RNA) where: Base-Base interactions energy: -35.358 where: short stacking energy: -29.209 Base-Backbone interact. energy: 0.021 local terms energy: -57.542139 where: bonds (distance) C4'-P energy: -13.037 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -12.210 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -1.902 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: 454 Temperature: 0.900000 Total energy: -330.076407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.076407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.076407 (E_RNA) where: Base-Base interactions energy: -224.552 where: short stacking energy: -97.705 Base-Backbone interact. energy: -0.006 local terms energy: -105.517916 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -28.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -324.028886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.028886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.028886 (E_RNA) where: Base-Base interactions energy: -230.913 where: short stacking energy: -95.252 Base-Backbone interact. energy: -0.016 local terms energy: -93.099186 where: bonds (distance) C4'-P energy: -13.202 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: -27.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -322.467507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.467507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.467507 (E_RNA) where: Base-Base interactions energy: -232.181 where: short stacking energy: -96.839 Base-Backbone interact. energy: -0.088 local terms energy: -90.198006 where: bonds (distance) C4'-P energy: -12.340 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -28.918 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: 4 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -321.243184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.243184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.243184 (E_RNA) where: Base-Base interactions energy: -223.489 where: short stacking energy: -95.180 Base-Backbone interact. energy: -0.240 local terms energy: -97.513925 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -17.416 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -27.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -290.793422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.793422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.793422 (E_RNA) where: Base-Base interactions energy: -196.098 where: short stacking energy: -90.790 Base-Backbone interact. energy: -0.101 local terms energy: -94.594211 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -28.723 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: 6, replica: 5 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -297.082764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.082764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.082764 (E_RNA) where: Base-Base interactions energy: -206.739 where: short stacking energy: -76.357 Base-Backbone interact. energy: -0.360 local terms energy: -89.984373 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -21.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -277.085165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.085165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.085165 (E_RNA) where: Base-Base interactions energy: -186.308 where: short stacking energy: -78.017 Base-Backbone interact. energy: -0.077 local terms energy: -90.699676 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -21.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -299.063216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.063216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.063216 (E_RNA) where: Base-Base interactions energy: -208.319 where: short stacking energy: -91.358 Base-Backbone interact. energy: -0.433 local terms energy: -90.310828 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -25.552 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: 9, replica: 2 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -262.411817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.411817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.411817 (E_RNA) where: Base-Base interactions energy: -188.872 where: short stacking energy: -78.317 Base-Backbone interact. energy: -0.036 local terms energy: -73.503774 where: bonds (distance) C4'-P energy: -11.307 bonds (distance) P-C4' energy: -13.791 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -19.209 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: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -89.219092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.219092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.219092 (E_RNA) where: Base-Base interactions energy: -32.208 where: short stacking energy: -25.147 Base-Backbone interact. energy: 0.240 local terms energy: -57.251395 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -16.224 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: 3.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -325.681835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.681835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.681835 (E_RNA) where: Base-Base interactions energy: -227.130 where: short stacking energy: -88.196 Base-Backbone interact. energy: -0.010 local terms energy: -98.540943 where: bonds (distance) C4'-P energy: -16.196 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -17.887 tors. eta vs tors. theta energy: -23.181 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: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -333.827518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.827518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.827518 (E_RNA) where: Base-Base interactions energy: -236.315 where: short stacking energy: -92.499 Base-Backbone interact. energy: -0.801 local terms energy: -96.711715 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -23.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -321.295358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.295358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.295358 (E_RNA) where: Base-Base interactions energy: -223.478 where: short stacking energy: -85.605 Base-Backbone interact. energy: -0.003 local terms energy: -97.813838 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -13.797 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -25.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -304.515210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.515210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.515210 (E_RNA) where: Base-Base interactions energy: -217.433 where: short stacking energy: -95.306 Base-Backbone interact. energy: 0.570 local terms energy: -87.651879 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -7.143 tors. eta vs tors. theta energy: -26.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -311.100657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.100657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.100657 (E_RNA) where: Base-Base interactions energy: -219.595 where: short stacking energy: -92.025 Base-Backbone interact. energy: 1.181 local terms energy: -92.685967 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -27.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -292.308912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.308912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.308912 (E_RNA) where: Base-Base interactions energy: -202.431 where: short stacking energy: -86.328 Base-Backbone interact. energy: -0.102 local terms energy: -89.776048 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -27.288 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: 7, replica: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -289.676672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.676672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.676672 (E_RNA) where: Base-Base interactions energy: -203.041 where: short stacking energy: -75.993 Base-Backbone interact. energy: -0.676 local terms energy: -85.959265 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -23.559 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: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -284.808187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.808187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.808187 (E_RNA) where: Base-Base interactions energy: -205.965 where: short stacking energy: -81.665 Base-Backbone interact. energy: -0.049 local terms energy: -78.794740 where: bonds (distance) C4'-P energy: -15.318 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -9.532 tors. eta vs tors. theta energy: -18.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -266.743374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.743374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.743374 (E_RNA) where: Base-Base interactions energy: -191.929 where: short stacking energy: -77.152 Base-Backbone interact. energy: -0.124 local terms energy: -74.690081 where: bonds (distance) C4'-P energy: -9.809 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -20.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -82.486049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.486049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.486049 (E_RNA) where: Base-Base interactions energy: -28.121 where: short stacking energy: -24.616 Base-Backbone interact. energy: -0.353 local terms energy: -54.011438 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -8.237 flat angles C4'-P-C4' energy: -12.207 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -0.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -331.379992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.379992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.379992 (E_RNA) where: Base-Base interactions energy: -237.976 where: short stacking energy: -89.023 Base-Backbone interact. energy: -1.102 local terms energy: -92.301591 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -25.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -324.913049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.913049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.913049 (E_RNA) where: Base-Base interactions energy: -232.300 where: short stacking energy: -105.383 Base-Backbone interact. energy: -0.042 local terms energy: -92.570374 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -25.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -328.568029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.568029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.568029 (E_RNA) where: Base-Base interactions energy: -229.900 where: short stacking energy: -89.508 Base-Backbone interact. energy: -0.061 local terms energy: -98.607179 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -24.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -313.503675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.503675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.503675 (E_RNA) where: Base-Base interactions energy: -219.628 where: short stacking energy: -86.342 Base-Backbone interact. energy: -0.052 local terms energy: -93.823333 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -18.117 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -22.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -309.948480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.948480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.948480 (E_RNA) where: Base-Base interactions energy: -217.701 where: short stacking energy: -87.234 Base-Backbone interact. energy: 0.396 local terms energy: -92.643741 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -15.317 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: -28.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -287.288553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.288553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.288553 (E_RNA) where: Base-Base interactions energy: -200.684 where: short stacking energy: -76.374 Base-Backbone interact. energy: -0.570 local terms energy: -86.035255 where: bonds (distance) C4'-P energy: -12.178 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -26.337 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: 7, replica: 2 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -268.937481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.937481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.937481 (E_RNA) where: Base-Base interactions energy: -188.102 where: short stacking energy: -75.504 Base-Backbone interact. energy: -0.270 local terms energy: -80.565370 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -18.326 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: 8, replica: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -261.998865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.998865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.998865 (E_RNA) where: Base-Base interactions energy: -183.856 where: short stacking energy: -78.218 Base-Backbone interact. energy: -0.513 local terms energy: -77.629765 where: bonds (distance) C4'-P energy: -11.446 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -18.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -267.684819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.684819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.684819 (E_RNA) where: Base-Base interactions energy: -183.861 where: short stacking energy: -80.725 Base-Backbone interact. energy: -0.164 local terms energy: -83.659672 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -23.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -99.010623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.010623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.010623 (E_RNA) where: Base-Base interactions energy: -38.372 where: short stacking energy: -38.803 Base-Backbone interact. energy: 1.543 local terms energy: -62.182222 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -12.692 flat angles P-C4'-P energy: -14.415 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: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -323.907004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.907004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.907004 (E_RNA) where: Base-Base interactions energy: -227.084 where: short stacking energy: -88.205 Base-Backbone interact. energy: -0.186 local terms energy: -96.636833 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -22.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -327.778733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.778733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.778733 (E_RNA) where: Base-Base interactions energy: -226.307 where: short stacking energy: -98.370 Base-Backbone interact. energy: -0.280 local terms energy: -101.191241 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -25.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -316.318127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.318127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.318127 (E_RNA) where: Base-Base interactions energy: -226.297 where: short stacking energy: -91.900 Base-Backbone interact. energy: -0.227 local terms energy: -89.793934 where: bonds (distance) C4'-P energy: -12.962 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -24.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -311.509772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.509772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.509772 (E_RNA) where: Base-Base interactions energy: -217.615 where: short stacking energy: -92.222 Base-Backbone interact. energy: -0.003 local terms energy: -93.891663 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -26.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -302.005050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.005050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.005050 (E_RNA) where: Base-Base interactions energy: -207.895 where: short stacking energy: -86.228 Base-Backbone interact. energy: -0.005 local terms energy: -94.104732 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -26.660 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: 2 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -285.061361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.061361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.061361 (E_RNA) where: Base-Base interactions energy: -191.177 where: short stacking energy: -72.140 Base-Backbone interact. energy: -0.288 local terms energy: -93.596851 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -17.443 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: 7, replica: 7 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -282.977854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.977854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.977854 (E_RNA) where: Base-Base interactions energy: -192.352 where: short stacking energy: -82.116 Base-Backbone interact. energy: -0.146 local terms energy: -90.479930 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -22.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -269.618800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.618800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.618800 (E_RNA) where: Base-Base interactions energy: -188.881 where: short stacking energy: -75.159 Base-Backbone interact. energy: -0.661 local terms energy: -80.076558 where: bonds (distance) C4'-P energy: -15.161 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -9.997 tors. eta vs tors. theta energy: -21.803 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: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -210.043596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.043596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.043596 (E_RNA) where: Base-Base interactions energy: -143.226 where: short stacking energy: -59.095 Base-Backbone interact. energy: -0.277 local terms energy: -66.541202 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -13.411 flat angles P-C4'-P energy: -7.995 tors. eta vs tors. theta energy: -12.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -87.130596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.130596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.130596 (E_RNA) where: Base-Base interactions energy: -32.299 where: short stacking energy: -28.517 Base-Backbone interact. energy: -0.220 local terms energy: -54.611574 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -12.954 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -6.911 tors. eta vs tors. theta energy: -0.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -329.856456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.856456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.856456 (E_RNA) where: Base-Base interactions energy: -230.024 where: short stacking energy: -90.765 Base-Backbone interact. energy: -0.590 local terms energy: -99.242833 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -23.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -319.807143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.807143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.807143 (E_RNA) where: Base-Base interactions energy: -212.167 where: short stacking energy: -88.602 Base-Backbone interact. energy: -0.602 local terms energy: -107.037593 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -27.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -314.857385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.857385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.857385 (E_RNA) where: Base-Base interactions energy: -226.716 where: short stacking energy: -88.537 Base-Backbone interact. energy: 0.069 local terms energy: -88.211082 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -22.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -306.025631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.025631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.025631 (E_RNA) where: Base-Base interactions energy: -210.204 where: short stacking energy: -84.574 Base-Backbone interact. energy: -0.720 local terms energy: -95.101136 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -18.919 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -25.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -305.790779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.790779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.790779 (E_RNA) where: Base-Base interactions energy: -206.676 where: short stacking energy: -89.656 Base-Backbone interact. energy: -0.087 local terms energy: -99.028580 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -7.282 tors. eta vs tors. theta energy: -28.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -284.225446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.225446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.225446 (E_RNA) where: Base-Base interactions energy: -191.679 where: short stacking energy: -77.135 Base-Backbone interact. energy: -1.398 local terms energy: -91.148401 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -14.261 tors. eta vs tors. theta energy: -23.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -298.654551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.654551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.654551 (E_RNA) where: Base-Base interactions energy: -211.729 where: short stacking energy: -85.617 Base-Backbone interact. energy: -0.001 local terms energy: -86.924271 where: bonds (distance) C4'-P energy: -14.160 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -25.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -280.268896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.268896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.268896 (E_RNA) where: Base-Base interactions energy: -197.392 where: short stacking energy: -81.341 Base-Backbone interact. energy: -0.365 local terms energy: -82.511333 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -22.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -217.381760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.381760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.381760 (E_RNA) where: Base-Base interactions energy: -145.916 where: short stacking energy: -52.198 Base-Backbone interact. energy: 0.412 local terms energy: -71.877623 where: bonds (distance) C4'-P energy: -11.404 bonds (distance) P-C4' energy: -15.810 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -13.050 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: 6 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -95.271399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.271399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.271399 (E_RNA) where: Base-Base interactions energy: -40.149 where: short stacking energy: -34.141 Base-Backbone interact. energy: -0.177 local terms energy: -54.945918 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -12.642 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: -2.227 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: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -338.304976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.304976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.304976 (E_RNA) where: Base-Base interactions energy: -239.343 where: short stacking energy: -99.220 Base-Backbone interact. energy: -0.299 local terms energy: -98.663318 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -25.059 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: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -328.884341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.884341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.884341 (E_RNA) where: Base-Base interactions energy: -223.891 where: short stacking energy: -92.593 Base-Backbone interact. energy: -3.069 local terms energy: -101.925118 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -27.884 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: 3, replica: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -313.731100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.731100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.731100 (E_RNA) where: Base-Base interactions energy: -223.781 where: short stacking energy: -86.349 Base-Backbone interact. energy: -1.131 local terms energy: -88.818597 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -19.671 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: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -308.125977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.125977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.125977 (E_RNA) where: Base-Base interactions energy: -213.064 where: short stacking energy: -86.804 Base-Backbone interact. energy: -0.322 local terms energy: -94.740084 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -27.777 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: 10 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -301.893133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.893133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.893133 (E_RNA) where: Base-Base interactions energy: -209.643 where: short stacking energy: -87.447 Base-Backbone interact. energy: -0.227 local terms energy: -92.023535 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -25.556 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: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -301.619087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.619087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.619087 (E_RNA) where: Base-Base interactions energy: -202.010 where: short stacking energy: -89.819 Base-Backbone interact. energy: -0.402 local terms energy: -99.206899 where: bonds (distance) C4'-P energy: -17.792 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -26.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -289.067209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.067209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.067209 (E_RNA) where: Base-Base interactions energy: -201.580 where: short stacking energy: -90.029 Base-Backbone interact. energy: -0.219 local terms energy: -87.268856 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -26.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -222.578388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.578388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.578388 (E_RNA) where: Base-Base interactions energy: -143.311 where: short stacking energy: -65.222 Base-Backbone interact. energy: -0.143 local terms energy: -79.123844 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -17.101 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -12.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -284.541094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.541094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.541094 (E_RNA) where: Base-Base interactions energy: -205.239 where: short stacking energy: -88.397 Base-Backbone interact. energy: -0.039 local terms energy: -79.263029 where: bonds (distance) C4'-P energy: -13.694 bonds (distance) P-C4' energy: -13.918 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -25.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -115.816406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.816406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.816406 (E_RNA) where: Base-Base interactions energy: -41.275 where: short stacking energy: -41.275 Base-Backbone interact. energy: -0.009 local terms energy: -74.532406 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -11.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -329.924370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.924370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.924370 (E_RNA) where: Base-Base interactions energy: -231.490 where: short stacking energy: -90.426 Base-Backbone interact. energy: -0.200 local terms energy: -98.234438 where: bonds (distance) C4'-P energy: -20.329 bonds (distance) P-C4' energy: -16.259 flat angles C4'-P-C4' energy: -20.600 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -28.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -325.947986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.947986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.947986 (E_RNA) where: Base-Base interactions energy: -223.297 where: short stacking energy: -91.797 Base-Backbone interact. energy: -0.081 local terms energy: -102.569741 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -18.515 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -29.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -312.244342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.244342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.244342 (E_RNA) where: Base-Base interactions energy: -215.470 where: short stacking energy: -81.417 Base-Backbone interact. energy: -0.196 local terms energy: -96.578267 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -27.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -313.982996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.982996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.982996 (E_RNA) where: Base-Base interactions energy: -217.349 where: short stacking energy: -87.511 Base-Backbone interact. energy: 0.082 local terms energy: -96.715711 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -28.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -306.568594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.568594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.568594 (E_RNA) where: Base-Base interactions energy: -214.090 where: short stacking energy: -85.510 Base-Backbone interact. energy: -0.221 local terms energy: -92.257487 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -16.684 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -22.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -297.039143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.039143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.039143 (E_RNA) where: Base-Base interactions energy: -202.656 where: short stacking energy: -85.917 Base-Backbone interact. energy: -0.051 local terms energy: -94.332897 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -18.940 flat angles P-C4'-P energy: -16.784 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: 7, replica: 2 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -303.965882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.965882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.965882 (E_RNA) where: Base-Base interactions energy: -207.653 where: short stacking energy: -87.692 Base-Backbone interact. energy: -0.088 local terms energy: -96.224486 where: bonds (distance) C4'-P energy: -16.667 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -25.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -252.994881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.994881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.994881 (E_RNA) where: Base-Base interactions energy: -177.899 where: short stacking energy: -69.093 Base-Backbone interact. energy: -1.438 local terms energy: -73.658166 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -13.132 flat angles P-C4'-P energy: -8.804 tors. eta vs tors. theta energy: -18.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -278.361266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.361266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.361266 (E_RNA) where: Base-Base interactions energy: -198.989 where: short stacking energy: -76.826 Base-Backbone interact. energy: -0.388 local terms energy: -78.984726 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -11.873 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -19.388 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: 10, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -104.459562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.459562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.459562 (E_RNA) where: Base-Base interactions energy: -35.578 where: short stacking energy: -27.612 Base-Backbone interact. energy: -0.012 local terms energy: -68.869194 where: bonds (distance) C4'-P energy: -18.466 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -8.319 tors. eta vs tors. theta energy: -9.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -329.140392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.140392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.140392 (E_RNA) where: Base-Base interactions energy: -232.847 where: short stacking energy: -89.883 Base-Backbone interact. energy: -0.339 local terms energy: -95.954478 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -18.483 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -14.769 tors. eta vs tors. theta energy: -24.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -324.143577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.143577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.143577 (E_RNA) where: Base-Base interactions energy: -222.161 where: short stacking energy: -95.446 Base-Backbone interact. energy: -0.513 local terms energy: -101.469199 where: bonds (distance) C4'-P energy: -12.647 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -30.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -318.450240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.450240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.450240 (E_RNA) where: Base-Base interactions energy: -216.692 where: short stacking energy: -88.385 Base-Backbone interact. energy: -0.094 local terms energy: -101.664390 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -29.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -325.429476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.429476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.429476 (E_RNA) where: Base-Base interactions energy: -223.269 where: short stacking energy: -99.950 Base-Backbone interact. energy: -0.000 local terms energy: -102.160084 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -27.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -308.119297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.119297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.119297 (E_RNA) where: Base-Base interactions energy: -222.152 where: short stacking energy: -88.677 Base-Backbone interact. energy: -0.218 local terms energy: -85.749427 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -6.464 tors. eta vs tors. theta energy: -26.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -287.764291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.764291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.764291 (E_RNA) where: Base-Base interactions energy: -192.233 where: short stacking energy: -85.274 Base-Backbone interact. energy: -0.036 local terms energy: -95.494613 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -14.906 tors. eta vs tors. theta energy: -23.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -293.517828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.517828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.517828 (E_RNA) where: Base-Base interactions energy: -198.751 where: short stacking energy: -83.401 Base-Backbone interact. energy: -0.561 local terms energy: -94.205524 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -25.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -287.628590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.628590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.628590 (E_RNA) where: Base-Base interactions energy: -201.817 where: short stacking energy: -81.476 Base-Backbone interact. energy: -0.384 local terms energy: -85.427749 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -21.790 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: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -269.827623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.827623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.827623 (E_RNA) where: Base-Base interactions energy: -195.297 where: short stacking energy: -73.751 Base-Backbone interact. energy: -0.192 local terms energy: -74.339086 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -10.338 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -16.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -102.668561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.668561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.668561 (E_RNA) where: Base-Base interactions energy: -38.382 where: short stacking energy: -38.382 Base-Backbone interact. energy: -0.018 local terms energy: -64.268593 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -20.638 flat angles C4'-P-C4' energy: -14.000 flat angles P-C4'-P energy: -8.325 tors. eta vs tors. theta energy: -5.132 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: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -333.966627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.966627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.966627 (E_RNA) where: Base-Base interactions energy: -219.518 where: short stacking energy: -95.060 Base-Backbone interact. energy: -0.462 local terms energy: -113.986727 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -30.308 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: 2, replica: 3 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -325.049385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.049385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.049385 (E_RNA) where: Base-Base interactions energy: -224.780 where: short stacking energy: -85.902 Base-Backbone interact. energy: -0.138 local terms energy: -100.131419 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -23.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -322.693587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.693587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.693587 (E_RNA) where: Base-Base interactions energy: -224.947 where: short stacking energy: -92.677 Base-Backbone interact. energy: 0.376 local terms energy: -98.122021 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -27.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -316.821170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.821170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.821170 (E_RNA) where: Base-Base interactions energy: -218.421 where: short stacking energy: -90.092 Base-Backbone interact. energy: -0.062 local terms energy: -98.338154 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -18.335 flat angles C4'-P-C4' energy: -19.848 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -29.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -296.597091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.597091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.597091 (E_RNA) where: Base-Base interactions energy: -202.622 where: short stacking energy: -72.935 Base-Backbone interact. energy: -0.350 local terms energy: -93.624752 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -19.777 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: 1 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -296.128713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.128713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.128713 (E_RNA) where: Base-Base interactions energy: -210.879 where: short stacking energy: -80.839 Base-Backbone interact. energy: -0.080 local terms energy: -85.170490 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -13.411 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -6.973 tors. eta vs tors. theta energy: -25.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -279.808482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.808482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.808482 (E_RNA) where: Base-Base interactions energy: -191.823 where: short stacking energy: -75.596 Base-Backbone interact. energy: -0.284 local terms energy: -87.701760 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -14.277 flat angles C4'-P-C4' energy: -21.396 flat angles P-C4'-P energy: -10.012 tors. eta vs tors. theta energy: -22.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -288.608099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.608099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.608099 (E_RNA) where: Base-Base interactions energy: -204.132 where: short stacking energy: -79.817 Base-Backbone interact. energy: -0.010 local terms energy: -84.466250 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -21.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -279.162040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.162040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.162040 (E_RNA) where: Base-Base interactions energy: -202.495 where: short stacking energy: -84.958 Base-Backbone interact. energy: 0.498 local terms energy: -77.164865 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -10.925 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -22.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -99.099285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.099285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.099285 (E_RNA) where: Base-Base interactions energy: -33.264 where: short stacking energy: -32.362 Base-Backbone interact. energy: -0.139 local terms energy: -65.696159 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -11.922 flat angles P-C4'-P energy: -10.081 tors. eta vs tors. theta energy: -4.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -325.526595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.526595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.526595 (E_RNA) where: Base-Base interactions energy: -224.601 where: short stacking energy: -91.099 Base-Backbone interact. energy: -0.670 local terms energy: -100.255019 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -28.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -331.518420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.518420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.518420 (E_RNA) where: Base-Base interactions energy: -236.919 where: short stacking energy: -93.829 Base-Backbone interact. energy: -0.703 local terms energy: -93.896404 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -24.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -319.017533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.017533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.017533 (E_RNA) where: Base-Base interactions energy: -218.803 where: short stacking energy: -86.045 Base-Backbone interact. energy: -0.107 local terms energy: -100.106804 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -22.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -307.853732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.853732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.853732 (E_RNA) where: Base-Base interactions energy: -212.821 where: short stacking energy: -85.860 Base-Backbone interact. energy: 0.930 local terms energy: -95.962470 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -23.716 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: 463 Temperature: 1.100000 Total energy: -315.068991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.068991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.068991 (E_RNA) where: Base-Base interactions energy: -212.997 where: short stacking energy: -92.334 Base-Backbone interact. energy: -0.101 local terms energy: -101.970766 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -25.941 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: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -305.138864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.138864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.138864 (E_RNA) where: Base-Base interactions energy: -215.956 where: short stacking energy: -79.407 Base-Backbone interact. energy: -0.117 local terms energy: -89.065226 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -21.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -293.679508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.679508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.679508 (E_RNA) where: Base-Base interactions energy: -211.642 where: short stacking energy: -85.484 Base-Backbone interact. energy: -0.067 local terms energy: -81.970560 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -9.653 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -11.817 tors. eta vs tors. theta energy: -23.784 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: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -274.736556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.736556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.736556 (E_RNA) where: Base-Base interactions energy: -189.586 where: short stacking energy: -76.530 Base-Backbone interact. energy: -0.115 local terms energy: -85.035562 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -23.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -275.419916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.419916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.419916 (E_RNA) where: Base-Base interactions energy: -197.139 where: short stacking energy: -81.737 Base-Backbone interact. energy: -0.003 local terms energy: -78.277610 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -12.204 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -22.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -106.018672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.018672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.018672 (E_RNA) where: Base-Base interactions energy: -42.401 where: short stacking energy: -39.237 Base-Backbone interact. energy: -0.114 local terms energy: -63.504009 where: bonds (distance) C4'-P energy: -18.045 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -1.000 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: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -334.533532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.533532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.533532 (E_RNA) where: Base-Base interactions energy: -235.848 where: short stacking energy: -90.753 Base-Backbone interact. energy: 0.057 local terms energy: -98.742838 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -23.161 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: 464 Temperature: 0.950000 Total energy: -324.753489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.753489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.753489 (E_RNA) where: Base-Base interactions energy: -229.800 where: short stacking energy: -87.235 Base-Backbone interact. energy: -0.015 local terms energy: -94.937994 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -25.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -318.117851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.117851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.117851 (E_RNA) where: Base-Base interactions energy: -227.527 where: short stacking energy: -86.185 Base-Backbone interact. energy: -0.935 local terms energy: -89.655740 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -25.575 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: 4, replica: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -316.396870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.396870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.396870 (E_RNA) where: Base-Base interactions energy: -216.513 where: short stacking energy: -83.657 Base-Backbone interact. energy: -0.970 local terms energy: -98.913582 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -23.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -300.349095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.349095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.349095 (E_RNA) where: Base-Base interactions energy: -210.070 where: short stacking energy: -89.898 Base-Backbone interact. energy: -0.085 local terms energy: -90.194574 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -25.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -293.003455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.003455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.003455 (E_RNA) where: Base-Base interactions energy: -198.039 where: short stacking energy: -72.291 Base-Backbone interact. energy: -0.169 local terms energy: -94.795242 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -21.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -293.954104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.954104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.954104 (E_RNA) where: Base-Base interactions energy: -212.117 where: short stacking energy: -87.208 Base-Backbone interact. energy: -0.274 local terms energy: -81.563115 where: bonds (distance) C4'-P energy: -15.309 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -8.536 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -26.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -282.656422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.656422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.656422 (E_RNA) where: Base-Base interactions energy: -202.170 where: short stacking energy: -80.448 Base-Backbone interact. energy: -0.004 local terms energy: -80.483142 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -8.767 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -23.826 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: 9, replica: 10 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -264.907545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.907545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.907545 (E_RNA) where: Base-Base interactions energy: -188.240 where: short stacking energy: -76.710 Base-Backbone interact. energy: -1.337 local terms energy: -75.329937 where: bonds (distance) C4'-P energy: -9.566 bonds (distance) P-C4' energy: -13.803 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -21.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -82.937682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.937682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.937682 (E_RNA) where: Base-Base interactions energy: -33.603 where: short stacking energy: -31.080 Base-Backbone interact. energy: -0.849 local terms energy: -48.485015 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -11.343 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: 2.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -331.690437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.690437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.690437 (E_RNA) where: Base-Base interactions energy: -229.933 where: short stacking energy: -89.558 Base-Backbone interact. energy: -0.046 local terms energy: -101.711723 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -21.326 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -28.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -325.849095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.849095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.849095 (E_RNA) where: Base-Base interactions energy: -224.867 where: short stacking energy: -93.082 Base-Backbone interact. energy: -0.293 local terms energy: -100.689235 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -27.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -318.462661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.462661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.462661 (E_RNA) where: Base-Base interactions energy: -221.082 where: short stacking energy: -89.043 Base-Backbone interact. energy: -0.005 local terms energy: -97.375861 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -26.562 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: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -319.852615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.852615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.852615 (E_RNA) where: Base-Base interactions energy: -221.262 where: short stacking energy: -91.544 Base-Backbone interact. energy: -0.068 local terms energy: -98.522330 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -27.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -302.470066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.470066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.470066 (E_RNA) where: Base-Base interactions energy: -203.719 where: short stacking energy: -89.233 Base-Backbone interact. energy: -0.124 local terms energy: -98.627185 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -28.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -298.824693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.824693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.824693 (E_RNA) where: Base-Base interactions energy: -210.322 where: short stacking energy: -82.707 Base-Backbone interact. energy: -0.131 local terms energy: -88.371251 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -11.872 tors. eta vs tors. theta energy: -21.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -280.159041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.159041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.159041 (E_RNA) where: Base-Base interactions energy: -194.947 where: short stacking energy: -81.224 Base-Backbone interact. energy: -0.087 local terms energy: -85.124985 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -18.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -292.909553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.909553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.909553 (E_RNA) where: Base-Base interactions energy: -195.499 where: short stacking energy: -82.596 Base-Backbone interact. energy: -0.097 local terms energy: -97.313548 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -18.929 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -24.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -255.017353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.017353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.017353 (E_RNA) where: Base-Base interactions energy: -170.182 where: short stacking energy: -65.770 Base-Backbone interact. energy: -0.116 local terms energy: -84.720001 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -18.789 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -19.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -101.630065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.630065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.630065 (E_RNA) where: Base-Base interactions energy: -30.201 where: short stacking energy: -25.459 Base-Backbone interact. energy: -0.389 local terms energy: -71.040451 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -8.035 tors. eta vs tors. theta energy: -1.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -337.862836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.862836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.862836 (E_RNA) where: Base-Base interactions energy: -238.601 where: short stacking energy: -90.131 Base-Backbone interact. energy: -0.141 local terms energy: -99.120671 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -26.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -323.780508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.780508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.780508 (E_RNA) where: Base-Base interactions energy: -227.602 where: short stacking energy: -99.180 Base-Backbone interact. energy: -0.015 local terms energy: -96.163354 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -27.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -316.492676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.492676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.492676 (E_RNA) where: Base-Base interactions energy: -220.342 where: short stacking energy: -81.387 Base-Backbone interact. energy: -0.105 local terms energy: -96.045255 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -22.855 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: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -318.427180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.427180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.427180 (E_RNA) where: Base-Base interactions energy: -216.645 where: short stacking energy: -92.177 Base-Backbone interact. energy: -0.005 local terms energy: -101.777332 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -29.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -310.491307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.491307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.491307 (E_RNA) where: Base-Base interactions energy: -216.801 where: short stacking energy: -89.485 Base-Backbone interact. energy: -0.275 local terms energy: -93.415178 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -24.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -294.856616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.856616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.856616 (E_RNA) where: Base-Base interactions energy: -212.649 where: short stacking energy: -85.118 Base-Backbone interact. energy: -0.372 local terms energy: -81.836189 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -13.448 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -20.184 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: 10 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -296.012480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.012480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.012480 (E_RNA) where: Base-Base interactions energy: -200.781 where: short stacking energy: -91.395 Base-Backbone interact. energy: -0.072 local terms energy: -95.158944 where: bonds (distance) C4'-P energy: -13.487 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -28.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -287.131001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.131001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.131001 (E_RNA) where: Base-Base interactions energy: -205.779 where: short stacking energy: -79.537 Base-Backbone interact. energy: -0.263 local terms energy: -81.088499 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -16.500 flat angles P-C4'-P energy: -11.228 tors. eta vs tors. theta energy: -19.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -228.661983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.661983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.661983 (E_RNA) where: Base-Base interactions energy: -155.834 where: short stacking energy: -70.859 Base-Backbone interact. energy: -0.751 local terms energy: -72.077404 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -8.804 tors. eta vs tors. theta energy: -15.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -104.077421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.077421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.077421 (E_RNA) where: Base-Base interactions energy: -46.737 where: short stacking energy: -32.609 Base-Backbone interact. energy: 0.248 local terms energy: -57.588171 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -13.796 flat angles P-C4'-P energy: -6.635 tors. eta vs tors. theta energy: -4.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -339.081787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.081787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.081787 (E_RNA) where: Base-Base interactions energy: -237.578 where: short stacking energy: -98.108 Base-Backbone interact. energy: -0.252 local terms energy: -101.251837 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -26.298 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: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -319.284456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.284456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.284456 (E_RNA) where: Base-Base interactions energy: -222.913 where: short stacking energy: -93.788 Base-Backbone interact. energy: -0.605 local terms energy: -95.765544 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -16.040 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -27.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -321.570595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.570595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.570595 (E_RNA) where: Base-Base interactions energy: -227.889 where: short stacking energy: -92.607 Base-Backbone interact. energy: -0.097 local terms energy: -93.583722 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -24.801 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: 2 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -315.473838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.473838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.473838 (E_RNA) where: Base-Base interactions energy: -217.298 where: short stacking energy: -101.149 Base-Backbone interact. energy: -0.017 local terms energy: -98.158948 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -15.901 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -29.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -287.307867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.307867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.307867 (E_RNA) where: Base-Base interactions energy: -217.156 where: short stacking energy: -79.243 Base-Backbone interact. energy: -0.062 local terms energy: -70.089805 where: bonds (distance) C4'-P energy: -10.587 bonds (distance) P-C4' energy: -12.536 flat angles C4'-P-C4' energy: -15.916 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -20.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -298.261460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.261460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.261460 (E_RNA) where: Base-Base interactions energy: -204.221 where: short stacking energy: -87.118 Base-Backbone interact. energy: -0.136 local terms energy: -93.904527 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -18.370 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -25.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -297.337314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.337314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.337314 (E_RNA) where: Base-Base interactions energy: -212.976 where: short stacking energy: -82.203 Base-Backbone interact. energy: 0.295 local terms energy: -84.656072 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -11.799 tors. eta vs tors. theta energy: -22.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -279.453584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.453584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.453584 (E_RNA) where: Base-Base interactions energy: -205.587 where: short stacking energy: -82.220 Base-Backbone interact. energy: -0.212 local terms energy: -73.654600 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -9.334 flat angles C4'-P-C4' energy: -15.497 flat angles P-C4'-P energy: -8.112 tors. eta vs tors. theta energy: -22.017 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: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -256.513071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.513071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.513071 (E_RNA) where: Base-Base interactions energy: -179.992 where: short stacking energy: -70.599 Base-Backbone interact. energy: -0.106 local terms energy: -76.414989 where: bonds (distance) C4'-P energy: -13.304 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -19.141 flat angles P-C4'-P energy: -8.589 tors. eta vs tors. theta energy: -18.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -98.414120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.414120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.414120 (E_RNA) where: Base-Base interactions energy: -39.116 where: short stacking energy: -21.848 Base-Backbone interact. energy: 0.164 local terms energy: -59.461520 where: bonds (distance) C4'-P energy: -12.285 bonds (distance) P-C4' energy: -18.772 flat angles C4'-P-C4' energy: -10.406 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -5.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -341.816855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.816855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.816855 (E_RNA) where: Base-Base interactions energy: -245.533 where: short stacking energy: -90.251 Base-Backbone interact. energy: -0.524 local terms energy: -95.760322 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -24.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -325.555858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.555858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.555858 (E_RNA) where: Base-Base interactions energy: -222.378 where: short stacking energy: -81.811 Base-Backbone interact. energy: -0.342 local terms energy: -102.835954 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -21.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -318.163053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.163053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.163053 (E_RNA) where: Base-Base interactions energy: -215.361 where: short stacking energy: -89.199 Base-Backbone interact. energy: 0.162 local terms energy: -102.964337 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -28.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -313.803780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.803780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.803780 (E_RNA) where: Base-Base interactions energy: -218.463 where: short stacking energy: -92.075 Base-Backbone interact. energy: -0.026 local terms energy: -95.314221 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -18.946 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -27.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -307.716241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.716241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.716241 (E_RNA) where: Base-Base interactions energy: -211.108 where: short stacking energy: -97.717 Base-Backbone interact. energy: 0.063 local terms energy: -96.671558 where: bonds (distance) C4'-P energy: -13.181 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -29.223 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: 6, replica: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -302.298319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.298319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.298319 (E_RNA) where: Base-Base interactions energy: -212.725 where: short stacking energy: -94.562 Base-Backbone interact. energy: -0.049 local terms energy: -89.524186 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -12.983 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -27.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -292.232525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.232525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.232525 (E_RNA) where: Base-Base interactions energy: -200.237 where: short stacking energy: -72.659 Base-Backbone interact. energy: -0.196 local terms energy: -91.799863 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -21.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -278.303780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.303780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.303780 (E_RNA) where: Base-Base interactions energy: -193.131 where: short stacking energy: -72.792 Base-Backbone interact. energy: -0.187 local terms energy: -84.985763 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -14.033 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -20.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -275.289841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.289841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.289841 (E_RNA) where: Base-Base interactions energy: -189.226 where: short stacking energy: -73.574 Base-Backbone interact. energy: -0.425 local terms energy: -85.638907 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -16.033 flat angles C4'-P-C4' energy: -18.266 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -22.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -100.234822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.234822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.234822 (E_RNA) where: Base-Base interactions energy: -51.290 where: short stacking energy: -38.505 Base-Backbone interact. energy: 0.067 local terms energy: -49.012440 where: bonds (distance) C4'-P energy: -12.944 bonds (distance) P-C4' energy: -13.546 flat angles C4'-P-C4' energy: -13.673 flat angles P-C4'-P energy: -5.628 tors. eta vs tors. theta energy: -3.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -331.674481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.674481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.674481 (E_RNA) where: Base-Base interactions energy: -233.845 where: short stacking energy: -86.238 Base-Backbone interact. energy: -0.209 local terms energy: -97.620368 where: bonds (distance) C4'-P energy: -18.354 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -22.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -328.937801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.937801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.937801 (E_RNA) where: Base-Base interactions energy: -223.438 where: short stacking energy: -98.642 Base-Backbone interact. energy: -0.313 local terms energy: -105.187083 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -31.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -310.719169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.719169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.719169 (E_RNA) where: Base-Base interactions energy: -223.721 where: short stacking energy: -96.423 Base-Backbone interact. energy: 1.254 local terms energy: -88.252792 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -25.214 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: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -314.653036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.653036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.653036 (E_RNA) where: Base-Base interactions energy: -220.750 where: short stacking energy: -96.956 Base-Backbone interact. energy: -1.319 local terms energy: -92.584086 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -10.734 tors. eta vs tors. theta energy: -28.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -306.634365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.634365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.634365 (E_RNA) where: Base-Base interactions energy: -210.858 where: short stacking energy: -89.089 Base-Backbone interact. energy: -0.013 local terms energy: -95.763159 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -23.148 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: 469 Temperature: 1.150000 Total energy: -300.685299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.685299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.685299 (E_RNA) where: Base-Base interactions energy: -209.843 where: short stacking energy: -88.082 Base-Backbone interact. energy: 0.199 local terms energy: -91.040808 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -26.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -298.652836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.652836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.652836 (E_RNA) where: Base-Base interactions energy: -212.973 where: short stacking energy: -85.981 Base-Backbone interact. energy: 1.225 local terms energy: -86.904376 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -25.068 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: 10 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -300.090209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.090209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.090209 (E_RNA) where: Base-Base interactions energy: -217.679 where: short stacking energy: -80.444 Base-Backbone interact. energy: 0.188 local terms energy: -82.599274 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -20.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -255.983041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.983041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.983041 (E_RNA) where: Base-Base interactions energy: -175.245 where: short stacking energy: -66.246 Base-Backbone interact. energy: -0.418 local terms energy: -80.319799 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -15.876 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -16.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -97.019453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.019453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.019453 (E_RNA) where: Base-Base interactions energy: -37.950 where: short stacking energy: -21.148 Base-Backbone interact. energy: -0.519 local terms energy: -58.550284 where: bonds (distance) C4'-P energy: -12.962 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -11.584 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -2.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -328.751536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.751536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.751536 (E_RNA) where: Base-Base interactions energy: -224.208 where: short stacking energy: -97.128 Base-Backbone interact. energy: -0.296 local terms energy: -104.248089 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -13.299 tors. eta vs tors. theta energy: -26.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -328.683554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.683554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.683554 (E_RNA) where: Base-Base interactions energy: -239.841 where: short stacking energy: -91.749 Base-Backbone interact. energy: -0.317 local terms energy: -88.525796 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -12.116 tors. eta vs tors. theta energy: -24.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -304.063967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.063967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.063967 (E_RNA) where: Base-Base interactions energy: -214.817 where: short stacking energy: -93.078 Base-Backbone interact. energy: -0.005 local terms energy: -89.242660 where: bonds (distance) C4'-P energy: -14.510 bonds (distance) P-C4' energy: -17.870 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -27.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -313.638363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.638363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.638363 (E_RNA) where: Base-Base interactions energy: -216.712 where: short stacking energy: -86.448 Base-Backbone interact. energy: -0.661 local terms energy: -96.265368 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -17.980 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: -26.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -320.714764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.714764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.714764 (E_RNA) where: Base-Base interactions energy: -221.236 where: short stacking energy: -88.047 Base-Backbone interact. energy: 0.093 local terms energy: -99.572035 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -22.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -296.929569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.929569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.929569 (E_RNA) where: Base-Base interactions energy: -211.229 where: short stacking energy: -81.933 Base-Backbone interact. energy: -0.626 local terms energy: -85.074889 where: bonds (distance) C4'-P energy: -12.181 bonds (distance) P-C4' energy: -19.511 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -22.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -275.416695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.416695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.416695 (E_RNA) where: Base-Base interactions energy: -189.470 where: short stacking energy: -78.521 Base-Backbone interact. energy: -0.218 local terms energy: -85.728872 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -17.698 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -20.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -285.983155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.983155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.983155 (E_RNA) where: Base-Base interactions energy: -200.109 where: short stacking energy: -83.966 Base-Backbone interact. energy: -0.027 local terms energy: -85.846894 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -14.700 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -26.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -267.270202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.270202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.270202 (E_RNA) where: Base-Base interactions energy: -191.746 where: short stacking energy: -78.465 Base-Backbone interact. energy: -0.144 local terms energy: -75.380031 where: bonds (distance) C4'-P energy: -10.667 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -11.847 flat angles P-C4'-P energy: -13.804 tors. eta vs tors. theta energy: -17.710 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: 6 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -101.185530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.185530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.185530 (E_RNA) where: Base-Base interactions energy: -51.611 where: short stacking energy: -29.255 Base-Backbone interact. energy: 0.060 local terms energy: -49.634910 where: bonds (distance) C4'-P energy: -10.734 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -4.231 tors. eta vs tors. theta energy: 0.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -323.691017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.691017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.691017 (E_RNA) where: Base-Base interactions energy: -219.589 where: short stacking energy: -99.474 Base-Backbone interact. energy: -0.305 local terms energy: -103.796682 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -19.329 flat angles C4'-P-C4' energy: -21.014 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -29.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -327.609844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.609844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.609844 (E_RNA) where: Base-Base interactions energy: -231.629 where: short stacking energy: -84.934 Base-Backbone interact. energy: -0.471 local terms energy: -95.510062 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -18.645 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -27.158 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: 8 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -304.359364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.359364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.359364 (E_RNA) where: Base-Base interactions energy: -207.395 where: short stacking energy: -87.481 Base-Backbone interact. energy: -0.148 local terms energy: -96.816937 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -24.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -316.545158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.545158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.545158 (E_RNA) where: Base-Base interactions energy: -224.828 where: short stacking energy: -79.571 Base-Backbone interact. energy: 0.510 local terms energy: -92.226831 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -16.995 tors. eta vs tors. theta energy: -23.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -316.544263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.544263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.544263 (E_RNA) where: Base-Base interactions energy: -224.422 where: short stacking energy: -94.606 Base-Backbone interact. energy: -0.242 local terms energy: -91.880127 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -15.224 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -26.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -285.839130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.839130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.839130 (E_RNA) where: Base-Base interactions energy: -206.466 where: short stacking energy: -88.272 Base-Backbone interact. energy: -0.275 local terms energy: -79.098437 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -6.037 tors. eta vs tors. theta energy: -23.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -282.321355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.321355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.321355 (E_RNA) where: Base-Base interactions energy: -193.916 where: short stacking energy: -80.006 Base-Backbone interact. energy: -0.243 local terms energy: -88.162929 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -16.189 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -20.706 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: 9 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -285.224322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.224322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.224322 (E_RNA) where: Base-Base interactions energy: -206.595 where: short stacking energy: -79.638 Base-Backbone interact. energy: -0.540 local terms energy: -78.089323 where: bonds (distance) C4'-P energy: -9.785 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -22.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -268.118469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.118469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.118469 (E_RNA) where: Base-Base interactions energy: -190.985 where: short stacking energy: -80.641 Base-Backbone interact. energy: -0.088 local terms energy: -77.045431 where: bonds (distance) C4'-P energy: -9.913 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -22.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -97.481301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.481301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.481301 (E_RNA) where: Base-Base interactions energy: -35.775 where: short stacking energy: -29.348 Base-Backbone interact. energy: -0.619 local terms energy: -61.087294 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: 0.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -328.926699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.926699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.926699 (E_RNA) where: Base-Base interactions energy: -229.374 where: short stacking energy: -100.016 Base-Backbone interact. energy: -0.010 local terms energy: -99.542435 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -27.116 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: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -322.703764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.703764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.703764 (E_RNA) where: Base-Base interactions energy: -220.393 where: short stacking energy: -90.852 Base-Backbone interact. energy: -0.519 local terms energy: -101.792234 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -19.850 flat angles C4'-P-C4' energy: -19.021 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -28.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -320.500875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.500875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.500875 (E_RNA) where: Base-Base interactions energy: -219.163 where: short stacking energy: -87.473 Base-Backbone interact. energy: -0.208 local terms energy: -101.129476 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -25.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -304.320357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.320357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.320357 (E_RNA) where: Base-Base interactions energy: -216.932 where: short stacking energy: -89.644 Base-Backbone interact. energy: -0.166 local terms energy: -87.222290 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -9.210 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -23.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -309.019265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.019265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.019265 (E_RNA) where: Base-Base interactions energy: -213.065 where: short stacking energy: -85.925 Base-Backbone interact. energy: -0.002 local terms energy: -95.952260 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -25.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -295.766369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.766369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.766369 (E_RNA) where: Base-Base interactions energy: -208.297 where: short stacking energy: -87.034 Base-Backbone interact. energy: -0.143 local terms energy: -87.326509 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -13.436 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -26.554 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: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -291.617045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.617045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.617045 (E_RNA) where: Base-Base interactions energy: -203.418 where: short stacking energy: -82.446 Base-Backbone interact. energy: -0.343 local terms energy: -87.856592 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -22.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -286.704826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.704826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.704826 (E_RNA) where: Base-Base interactions energy: -206.725 where: short stacking energy: -85.562 Base-Backbone interact. energy: -0.012 local terms energy: -79.967932 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -10.441 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -24.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -278.067294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.067294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.067294 (E_RNA) where: Base-Base interactions energy: -191.394 where: short stacking energy: -81.512 Base-Backbone interact. energy: -0.257 local terms energy: -86.416516 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -15.845 flat angles C4'-P-C4' energy: -18.952 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -21.183 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: 6 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -98.378026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.378026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.378026 (E_RNA) where: Base-Base interactions energy: -27.096 where: short stacking energy: -26.848 Base-Backbone interact. energy: -1.085 local terms energy: -70.197989 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: 0.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -334.991537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.991537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.991537 (E_RNA) where: Base-Base interactions energy: -235.294 where: short stacking energy: -95.739 Base-Backbone interact. energy: -0.125 local terms energy: -99.573269 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -26.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -323.100711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.100711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.100711 (E_RNA) where: Base-Base interactions energy: -224.897 where: short stacking energy: -99.703 Base-Backbone interact. energy: -0.023 local terms energy: -98.181301 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -27.697 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: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -318.465612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.465612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.465612 (E_RNA) where: Base-Base interactions energy: -221.431 where: short stacking energy: -86.497 Base-Backbone interact. energy: -0.095 local terms energy: -96.939397 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -19.282 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -23.883 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: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -305.538446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.538446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.538446 (E_RNA) where: Base-Base interactions energy: -216.230 where: short stacking energy: -79.860 Base-Backbone interact. energy: 0.056 local terms energy: -89.364700 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -20.010 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -20.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -306.687428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.687428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.687428 (E_RNA) where: Base-Base interactions energy: -208.357 where: short stacking energy: -91.210 Base-Backbone interact. energy: -0.193 local terms energy: -98.137462 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -28.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -307.592821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.592821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.592821 (E_RNA) where: Base-Base interactions energy: -217.653 where: short stacking energy: -93.903 Base-Backbone interact. energy: -0.161 local terms energy: -89.779332 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -11.765 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -26.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -282.242447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.242447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.242447 (E_RNA) where: Base-Base interactions energy: -196.578 where: short stacking energy: -77.929 Base-Backbone interact. energy: -0.137 local terms energy: -85.527650 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -15.484 flat angles P-C4'-P energy: -11.050 tors. eta vs tors. theta energy: -20.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -284.080569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.080569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.080569 (E_RNA) where: Base-Base interactions energy: -189.435 where: short stacking energy: -76.569 Base-Backbone interact. energy: -1.247 local terms energy: -93.398532 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -23.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -284.392822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.392822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.392822 (E_RNA) where: Base-Base interactions energy: -197.902 where: short stacking energy: -82.258 Base-Backbone interact. energy: -0.808 local terms energy: -85.682909 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -24.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -101.268297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.268297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.268297 (E_RNA) where: Base-Base interactions energy: -46.691 where: short stacking energy: -40.985 Base-Backbone interact. energy: 1.101 local terms energy: -55.678321 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -7.557 tors. eta vs tors. theta energy: -1.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -332.251367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.251367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.251367 (E_RNA) where: Base-Base interactions energy: -231.327 where: short stacking energy: -97.699 Base-Backbone interact. energy: -0.015 local terms energy: -100.909045 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -25.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -321.809187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.809187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.809187 (E_RNA) where: Base-Base interactions energy: -220.960 where: short stacking energy: -101.741 Base-Backbone interact. energy: -0.010 local terms energy: -100.838819 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -20.702 flat angles P-C4'-P energy: -16.115 tors. eta vs tors. theta energy: -27.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -326.487222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.487222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.487222 (E_RNA) where: Base-Base interactions energy: -226.681 where: short stacking energy: -95.990 Base-Backbone interact. energy: -1.815 local terms energy: -97.991025 where: bonds (distance) C4'-P energy: -11.079 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -18.345 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -30.528 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: 4 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -311.707209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.707209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.707209 (E_RNA) where: Base-Base interactions energy: -213.792 where: short stacking energy: -83.154 Base-Backbone interact. energy: -0.256 local terms energy: -97.659221 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -22.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -309.990298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.990298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.990298 (E_RNA) where: Base-Base interactions energy: -224.259 where: short stacking energy: -91.985 Base-Backbone interact. energy: 0.179 local terms energy: -85.910501 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -21.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -310.376253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.376253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.376253 (E_RNA) where: Base-Base interactions energy: -217.962 where: short stacking energy: -84.681 Base-Backbone interact. energy: -1.141 local terms energy: -91.273629 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -25.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -298.439535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.439535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.439535 (E_RNA) where: Base-Base interactions energy: -211.920 where: short stacking energy: -88.402 Base-Backbone interact. energy: -0.866 local terms energy: -85.653618 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -15.195 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -30.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -265.238067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.238067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.238067 (E_RNA) where: Base-Base interactions energy: -180.425 where: short stacking energy: -76.276 Base-Backbone interact. energy: -0.240 local terms energy: -84.572469 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -18.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -263.637021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.637021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.637021 (E_RNA) where: Base-Base interactions energy: -179.692 where: short stacking energy: -69.933 Base-Backbone interact. energy: -0.085 local terms energy: -83.860059 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -16.080 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -18.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -93.732192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.732192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.732192 (E_RNA) where: Base-Base interactions energy: -33.363 where: short stacking energy: -33.032 Base-Backbone interact. energy: -0.506 local terms energy: -59.863837 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -12.016 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: 1.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -328.483535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.483535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.483535 (E_RNA) where: Base-Base interactions energy: -221.984 where: short stacking energy: -91.103 Base-Backbone interact. energy: -0.035 local terms energy: -106.464235 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -26.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -328.227268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.227268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.227268 (E_RNA) where: Base-Base interactions energy: -231.916 where: short stacking energy: -96.996 Base-Backbone interact. energy: -0.695 local terms energy: -95.616756 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -16.857 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -30.045 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: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -314.063065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.063065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.063065 (E_RNA) where: Base-Base interactions energy: -220.062 where: short stacking energy: -93.123 Base-Backbone interact. energy: -0.038 local terms energy: -93.963168 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -27.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -326.290852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.290852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.290852 (E_RNA) where: Base-Base interactions energy: -234.153 where: short stacking energy: -86.373 Base-Backbone interact. energy: -1.129 local terms energy: -91.009659 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -23.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -308.894210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.894210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.894210 (E_RNA) where: Base-Base interactions energy: -214.598 where: short stacking energy: -73.501 Base-Backbone interact. energy: -0.356 local terms energy: -93.940946 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -20.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -307.634846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.634846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.634846 (E_RNA) where: Base-Base interactions energy: -223.185 where: short stacking energy: -89.557 Base-Backbone interact. energy: -0.119 local terms energy: -84.331560 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -13.977 flat angles P-C4'-P energy: -9.262 tors. eta vs tors. theta energy: -27.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -299.069465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.069465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.069465 (E_RNA) where: Base-Base interactions energy: -220.103 where: short stacking energy: -88.378 Base-Backbone interact. energy: -0.205 local terms energy: -78.761950 where: bonds (distance) C4'-P energy: -13.207 bonds (distance) P-C4' energy: -17.793 flat angles C4'-P-C4' energy: -13.991 flat angles P-C4'-P energy: -7.597 tors. eta vs tors. theta energy: -26.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -286.092063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.092063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.092063 (E_RNA) where: Base-Base interactions energy: -192.450 where: short stacking energy: -77.302 Base-Backbone interact. energy: -0.318 local terms energy: -93.324203 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -23.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -223.724477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.724477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.724477 (E_RNA) where: Base-Base interactions energy: -144.507 where: short stacking energy: -64.266 Base-Backbone interact. energy: -0.131 local terms energy: -79.086433 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -18.197 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -12.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -123.999688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.999688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.999688 (E_RNA) where: Base-Base interactions energy: -58.993 where: short stacking energy: -40.187 Base-Backbone interact. energy: -0.525 local terms energy: -64.482008 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -19.003 flat angles C4'-P-C4' energy: -10.089 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -6.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -344.437909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.437909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.437909 (E_RNA) where: Base-Base interactions energy: -234.492 where: short stacking energy: -105.694 Base-Backbone interact. energy: -0.001 local terms energy: -109.945457 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -29.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -319.146225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.146225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.146225 (E_RNA) where: Base-Base interactions energy: -217.251 where: short stacking energy: -95.783 Base-Backbone interact. energy: -0.051 local terms energy: -101.844668 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -25.725 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: 4 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -314.347208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.347208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.347208 (E_RNA) where: Base-Base interactions energy: -215.887 where: short stacking energy: -93.830 Base-Backbone interact. energy: -0.153 local terms energy: -98.307488 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -25.489 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: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -298.378566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.378566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.378566 (E_RNA) where: Base-Base interactions energy: -206.077 where: short stacking energy: -80.392 Base-Backbone interact. energy: -0.149 local terms energy: -92.152993 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -16.918 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -22.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -315.453207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.453207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.453207 (E_RNA) where: Base-Base interactions energy: -211.941 where: short stacking energy: -94.193 Base-Backbone interact. energy: -0.000 local terms energy: -103.511514 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -29.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -296.447571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.447571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.447571 (E_RNA) where: Base-Base interactions energy: -208.533 where: short stacking energy: -77.731 Base-Backbone interact. energy: -0.151 local terms energy: -87.763508 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -17.539 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -24.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -276.901952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.901952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.901952 (E_RNA) where: Base-Base interactions energy: -193.972 where: short stacking energy: -77.355 Base-Backbone interact. energy: -0.247 local terms energy: -82.683289 where: bonds (distance) C4'-P energy: -14.176 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -23.556 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: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -297.325750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.325750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.325750 (E_RNA) where: Base-Base interactions energy: -211.524 where: short stacking energy: -86.255 Base-Backbone interact. energy: -0.415 local terms energy: -85.386352 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -20.781 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: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -221.028675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.028675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.028675 (E_RNA) where: Base-Base interactions energy: -153.215 where: short stacking energy: -57.219 Base-Backbone interact. energy: -1.090 local terms energy: -66.723799 where: bonds (distance) C4'-P energy: -11.247 bonds (distance) P-C4' energy: -15.087 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -11.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -103.563097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.563097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.563097 (E_RNA) where: Base-Base interactions energy: -41.056 where: short stacking energy: -41.056 Base-Backbone interact. energy: -0.287 local terms energy: -62.220157 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -15.130 flat angles C4'-P-C4' energy: -12.898 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -7.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -335.025790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.025790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.025790 (E_RNA) where: Base-Base interactions energy: -231.209 where: short stacking energy: -103.399 Base-Backbone interact. energy: -0.026 local terms energy: -103.790702 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -14.817 tors. eta vs tors. theta energy: -28.506 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: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -325.476775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.476775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.476775 (E_RNA) where: Base-Base interactions energy: -232.389 where: short stacking energy: -96.998 Base-Backbone interact. energy: -0.004 local terms energy: -93.083378 where: bonds (distance) C4'-P energy: -12.421 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -18.084 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -28.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -316.270699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.270699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.270699 (E_RNA) where: Base-Base interactions energy: -210.400 where: short stacking energy: -90.901 Base-Backbone interact. energy: -0.096 local terms energy: -105.774584 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -28.174 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: 477 Temperature: 1.050000 Total energy: -302.511633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.511633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.511633 (E_RNA) where: Base-Base interactions energy: -210.488 where: short stacking energy: -84.454 Base-Backbone interact. energy: -0.412 local terms energy: -91.611252 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -17.429 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: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -302.634091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.634091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.634091 (E_RNA) where: Base-Base interactions energy: -211.625 where: short stacking energy: -81.257 Base-Backbone interact. energy: -0.031 local terms energy: -90.977576 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -19.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -288.347819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.347819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.347819 (E_RNA) where: Base-Base interactions energy: -196.624 where: short stacking energy: -88.568 Base-Backbone interact. energy: -0.226 local terms energy: -91.498443 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -14.201 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: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -302.574949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.574949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.574949 (E_RNA) where: Base-Base interactions energy: -216.172 where: short stacking energy: -87.251 Base-Backbone interact. energy: -0.383 local terms energy: -86.019464 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -17.476 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -23.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -296.881045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.881045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.881045 (E_RNA) where: Base-Base interactions energy: -205.935 where: short stacking energy: -83.986 Base-Backbone interact. energy: -0.055 local terms energy: -90.890753 where: bonds (distance) C4'-P energy: -13.304 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -18.259 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -24.839 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: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -215.053026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.053026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.053026 (E_RNA) where: Base-Base interactions energy: -147.698 where: short stacking energy: -68.975 Base-Backbone interact. energy: -0.108 local terms energy: -67.246877 where: bonds (distance) C4'-P energy: -11.772 bonds (distance) P-C4' energy: -10.228 flat angles C4'-P-C4' energy: -19.010 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -14.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -95.902055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.902055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.902055 (E_RNA) where: Base-Base interactions energy: -36.069 where: short stacking energy: -33.797 Base-Backbone interact. energy: -0.396 local terms energy: -59.436783 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -6.444 tors. eta vs tors. theta energy: 1.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -329.003743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.003743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.003743 (E_RNA) where: Base-Base interactions energy: -226.263 where: short stacking energy: -100.587 Base-Backbone interact. energy: -0.317 local terms energy: -102.423341 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -20.154 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -29.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -326.693607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.693607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.693607 (E_RNA) where: Base-Base interactions energy: -229.047 where: short stacking energy: -94.161 Base-Backbone interact. energy: -0.007 local terms energy: -97.640055 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -26.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -310.105971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.105971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.105971 (E_RNA) where: Base-Base interactions energy: -218.429 where: short stacking energy: -97.700 Base-Backbone interact. energy: -0.058 local terms energy: -91.618851 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -16.151 flat angles C4'-P-C4' energy: -17.466 flat angles P-C4'-P energy: -15.156 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: 4, replica: 4 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -323.750515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.750515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.750515 (E_RNA) where: Base-Base interactions energy: -234.604 where: short stacking energy: -86.533 Base-Backbone interact. energy: -0.477 local terms energy: -88.669775 where: bonds (distance) C4'-P energy: -9.507 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -23.901 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: 5, replica: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -301.203251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.203251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.203251 (E_RNA) where: Base-Base interactions energy: -203.574 where: short stacking energy: -86.815 Base-Backbone interact. energy: -0.855 local terms energy: -96.774198 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -27.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -299.501080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.501080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.501080 (E_RNA) where: Base-Base interactions energy: -206.702 where: short stacking energy: -92.322 Base-Backbone interact. energy: -0.001 local terms energy: -92.798380 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -26.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -305.602754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.602754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.602754 (E_RNA) where: Base-Base interactions energy: -215.056 where: short stacking energy: -85.227 Base-Backbone interact. energy: -0.047 local terms energy: -90.499468 where: bonds (distance) C4'-P energy: -16.652 bonds (distance) P-C4' energy: -12.310 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -25.841 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: 1 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -284.255093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.255093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.255093 (E_RNA) where: Base-Base interactions energy: -196.756 where: short stacking energy: -75.099 Base-Backbone interact. energy: -0.258 local terms energy: -87.240792 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -8.118 tors. eta vs tors. theta energy: -22.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -230.785297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.785297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.785297 (E_RNA) where: Base-Base interactions energy: -146.910 where: short stacking energy: -64.864 Base-Backbone interact. energy: -0.038 local terms energy: -83.837369 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -19.337 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -19.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -90.644257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.644257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.644257 (E_RNA) where: Base-Base interactions energy: -36.790 where: short stacking energy: -28.788 Base-Backbone interact. energy: 0.966 local terms energy: -54.820210 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -19.148 flat angles C4'-P-C4' energy: -15.677 flat angles P-C4'-P energy: -3.489 tors. eta vs tors. theta energy: -0.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -322.288444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.288444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.288444 (E_RNA) where: Base-Base interactions energy: -227.215 where: short stacking energy: -96.833 Base-Backbone interact. energy: -0.086 local terms energy: -94.988218 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -25.885 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: 5 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -324.420254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.420254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.420254 (E_RNA) where: Base-Base interactions energy: -220.230 where: short stacking energy: -93.330 Base-Backbone interact. energy: -0.000 local terms energy: -104.189378 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -15.186 tors. eta vs tors. theta energy: -26.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -323.966947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.966947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.966947 (E_RNA) where: Base-Base interactions energy: -227.840 where: short stacking energy: -97.868 Base-Backbone interact. energy: -1.067 local terms energy: -95.059879 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -27.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -315.797551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.797551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.797551 (E_RNA) where: Base-Base interactions energy: -227.335 where: short stacking energy: -84.534 Base-Backbone interact. energy: -0.381 local terms energy: -88.081059 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -12.658 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -22.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -315.201586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.201586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.201586 (E_RNA) where: Base-Base interactions energy: -214.551 where: short stacking energy: -94.534 Base-Backbone interact. energy: -0.132 local terms energy: -100.519304 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -21.063 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -29.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -301.772088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.772088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.772088 (E_RNA) where: Base-Base interactions energy: -214.456 where: short stacking energy: -84.291 Base-Backbone interact. energy: -0.134 local terms energy: -87.181291 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -14.910 flat angles C4'-P-C4' energy: -19.369 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -23.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -301.048181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.048181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.048181 (E_RNA) where: Base-Base interactions energy: -207.530 where: short stacking energy: -88.436 Base-Backbone interact. energy: -0.265 local terms energy: -93.252410 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -20.737 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -24.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -274.589982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.589982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.589982 (E_RNA) where: Base-Base interactions energy: -195.255 where: short stacking energy: -82.648 Base-Backbone interact. energy: -0.021 local terms energy: -79.313977 where: bonds (distance) C4'-P energy: -9.549 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -24.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -221.156859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.156859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.156859 (E_RNA) where: Base-Base interactions energy: -145.154 where: short stacking energy: -68.147 Base-Backbone interact. energy: 1.311 local terms energy: -77.313222 where: bonds (distance) C4'-P energy: -13.333 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -7.011 tors. eta vs tors. theta energy: -21.683 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: 6 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -96.528308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.528308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.528308 (E_RNA) where: Base-Base interactions energy: -48.263 where: short stacking energy: -43.220 Base-Backbone interact. energy: -0.512 local terms energy: -47.753701 where: bonds (distance) C4'-P energy: -11.653 bonds (distance) P-C4' energy: -12.656 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -3.115 tors. eta vs tors. theta energy: -3.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -336.560684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.560684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.560684 (E_RNA) where: Base-Base interactions energy: -231.613 where: short stacking energy: -102.287 Base-Backbone interact. energy: -0.001 local terms energy: -104.946847 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -27.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -328.924319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.924319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.924319 (E_RNA) where: Base-Base interactions energy: -237.786 where: short stacking energy: -91.260 Base-Backbone interact. energy: -1.096 local terms energy: -90.041535 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -25.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -321.716651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.716651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.716651 (E_RNA) where: Base-Base interactions energy: -224.081 where: short stacking energy: -93.932 Base-Backbone interact. energy: -0.125 local terms energy: -97.510629 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -27.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -299.630458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.630458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.630458 (E_RNA) where: Base-Base interactions energy: -206.356 where: short stacking energy: -88.255 Base-Backbone interact. energy: -0.199 local terms energy: -93.075488 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -22.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -309.077400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.077400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.077400 (E_RNA) where: Base-Base interactions energy: -215.241 where: short stacking energy: -97.514 Base-Backbone interact. energy: -0.323 local terms energy: -93.513186 where: bonds (distance) C4'-P energy: -16.943 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -25.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -291.062119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.062119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.062119 (E_RNA) where: Base-Base interactions energy: -201.976 where: short stacking energy: -87.670 Base-Backbone interact. energy: -0.094 local terms energy: -88.992059 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -16.693 flat angles C4'-P-C4' energy: -18.209 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -25.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -291.334056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.334056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.334056 (E_RNA) where: Base-Base interactions energy: -195.580 where: short stacking energy: -85.495 Base-Backbone interact. energy: -0.289 local terms energy: -95.465847 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -18.948 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -27.672 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: 1 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -290.043195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.043195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.043195 (E_RNA) where: Base-Base interactions energy: -199.749 where: short stacking energy: -88.352 Base-Backbone interact. energy: -0.030 local terms energy: -90.264303 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -16.155 flat angles C4'-P-C4' energy: -18.807 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -23.198 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: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -239.540909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.540909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.540909 (E_RNA) where: Base-Base interactions energy: -157.913 where: short stacking energy: -69.139 Base-Backbone interact. energy: -0.005 local terms energy: -81.622589 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -14.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -120.111921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.111921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.111921 (E_RNA) where: Base-Base interactions energy: -62.290 where: short stacking energy: -35.475 Base-Backbone interact. energy: 4.261 local terms energy: -62.082591 where: bonds (distance) C4'-P energy: -9.103 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -9.078 tors. eta vs tors. theta energy: -9.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -334.173433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.173433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.173433 (E_RNA) where: Base-Base interactions energy: -234.135 where: short stacking energy: -99.711 Base-Backbone interact. energy: -0.123 local terms energy: -99.915042 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -28.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -324.667970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.667970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.667970 (E_RNA) where: Base-Base interactions energy: -232.313 where: short stacking energy: -86.142 Base-Backbone interact. energy: -0.280 local terms energy: -92.075154 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -25.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -318.556654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.556654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.556654 (E_RNA) where: Base-Base interactions energy: -223.653 where: short stacking energy: -90.494 Base-Backbone interact. energy: -0.008 local terms energy: -94.895531 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -27.234 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: 4, replica: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -311.558182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.558182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.558182 (E_RNA) where: Base-Base interactions energy: -221.254 where: short stacking energy: -89.708 Base-Backbone interact. energy: -0.496 local terms energy: -89.808088 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -8.867 tors. eta vs tors. theta energy: -27.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -296.502699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.502699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.502699 (E_RNA) where: Base-Base interactions energy: -212.240 where: short stacking energy: -72.866 Base-Backbone interact. energy: -0.070 local terms energy: -84.192688 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: -20.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -300.813633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.813633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.813633 (E_RNA) where: Base-Base interactions energy: -212.786 where: short stacking energy: -87.368 Base-Backbone interact. energy: -0.251 local terms energy: -87.775911 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -14.058 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -25.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -289.943971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.943971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.943971 (E_RNA) where: Base-Base interactions energy: -198.238 where: short stacking energy: -84.464 Base-Backbone interact. energy: -0.034 local terms energy: -91.672391 where: bonds (distance) C4'-P energy: -10.703 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -24.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -276.981837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.981837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.981837 (E_RNA) where: Base-Base interactions energy: -189.509 where: short stacking energy: -86.201 Base-Backbone interact. energy: -0.087 local terms energy: -87.385962 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -20.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -226.172726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.172726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.172726 (E_RNA) where: Base-Base interactions energy: -143.815 where: short stacking energy: -64.060 Base-Backbone interact. energy: -1.327 local terms energy: -81.030140 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -11.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -96.048084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.048084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.048084 (E_RNA) where: Base-Base interactions energy: -36.942 where: short stacking energy: -23.815 Base-Backbone interact. energy: -0.481 local terms energy: -58.624964 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -7.067 tors. eta vs tors. theta energy: 3.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -325.926034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.926034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.926034 (E_RNA) where: Base-Base interactions energy: -231.656 where: short stacking energy: -97.404 Base-Backbone interact. energy: -0.090 local terms energy: -94.180268 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -11.799 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -26.081 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: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -328.159665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.159665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.159665 (E_RNA) where: Base-Base interactions energy: -224.606 where: short stacking energy: -93.174 Base-Backbone interact. energy: -0.042 local terms energy: -103.511729 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -26.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -322.732125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.732125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.732125 (E_RNA) where: Base-Base interactions energy: -221.814 where: short stacking energy: -97.246 Base-Backbone interact. energy: -0.000 local terms energy: -100.917463 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -27.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -317.820697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.820697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.820697 (E_RNA) where: Base-Base interactions energy: -222.078 where: short stacking energy: -92.730 Base-Backbone interact. energy: -0.158 local terms energy: -95.584160 where: bonds (distance) C4'-P energy: -13.851 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -28.896 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: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -294.430470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.430470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.430470 (E_RNA) where: Base-Base interactions energy: -210.350 where: short stacking energy: -82.871 Base-Backbone interact. energy: -0.109 local terms energy: -83.971812 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: -19.804 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: 6, replica: 4 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -295.169910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.169910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.169910 (E_RNA) where: Base-Base interactions energy: -206.412 where: short stacking energy: -85.027 Base-Backbone interact. energy: -0.094 local terms energy: -88.663707 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -16.309 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -24.465 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: 8 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -292.619777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.619777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.619777 (E_RNA) where: Base-Base interactions energy: -207.461 where: short stacking energy: -78.215 Base-Backbone interact. energy: -0.177 local terms energy: -84.981820 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: -21.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -279.786755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.786755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.786755 (E_RNA) where: Base-Base interactions energy: -200.549 where: short stacking energy: -81.813 Base-Backbone interact. energy: -0.167 local terms energy: -79.070674 where: bonds (distance) C4'-P energy: -8.776 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -23.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -240.777795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.777795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.777795 (E_RNA) where: Base-Base interactions energy: -161.745 where: short stacking energy: -66.067 Base-Backbone interact. energy: -0.303 local terms energy: -78.729185 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -12.981 flat angles C4'-P-C4' energy: -19.670 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -17.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -103.992775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.992775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.992775 (E_RNA) where: Base-Base interactions energy: -47.786 where: short stacking energy: -33.984 Base-Backbone interact. energy: -0.548 local terms energy: -55.658344 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -10.197 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -0.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -333.314237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.314237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.314237 (E_RNA) where: Base-Base interactions energy: -233.375 where: short stacking energy: -98.879 Base-Backbone interact. energy: -0.043 local terms energy: -99.895846 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -26.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -325.810389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.810389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.810389 (E_RNA) where: Base-Base interactions energy: -224.218 where: short stacking energy: -101.862 Base-Backbone interact. energy: -0.452 local terms energy: -101.140458 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -15.401 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -26.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -321.012358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.012358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.012358 (E_RNA) where: Base-Base interactions energy: -227.535 where: short stacking energy: -97.099 Base-Backbone interact. energy: 0.519 local terms energy: -93.996516 where: bonds (distance) C4'-P energy: -7.669 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -26.363 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: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -316.138896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.138896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.138896 (E_RNA) where: Base-Base interactions energy: -213.813 where: short stacking energy: -91.929 Base-Backbone interact. energy: -0.001 local terms energy: -102.325305 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -29.767 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: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -310.401536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.401536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.401536 (E_RNA) where: Base-Base interactions energy: -216.499 where: short stacking energy: -88.387 Base-Backbone interact. energy: -0.010 local terms energy: -93.891799 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -19.352 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -25.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -297.081624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.081624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.081624 (E_RNA) where: Base-Base interactions energy: -216.140 where: short stacking energy: -82.034 Base-Backbone interact. energy: -0.073 local terms energy: -80.868625 where: bonds (distance) C4'-P energy: -11.831 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -22.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -303.075140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.075140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.075140 (E_RNA) where: Base-Base interactions energy: -210.261 where: short stacking energy: -96.687 Base-Backbone interact. energy: 0.265 local terms energy: -93.078458 where: bonds (distance) C4'-P energy: -11.197 bonds (distance) P-C4' energy: -18.097 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -28.662 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: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -288.053783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.053783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.053783 (E_RNA) where: Base-Base interactions energy: -206.217 where: short stacking energy: -84.383 Base-Backbone interact. energy: -0.101 local terms energy: -81.735802 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -16.660 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -20.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -221.351335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.351335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.351335 (E_RNA) where: Base-Base interactions energy: -141.593 where: short stacking energy: -53.762 Base-Backbone interact. energy: -0.170 local terms energy: -79.588307 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -14.021 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -14.252 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: 6 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -90.315931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.315931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.315931 (E_RNA) where: Base-Base interactions energy: -39.217 where: short stacking energy: -26.762 Base-Backbone interact. energy: 1.651 local terms energy: -52.749661 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -12.269 flat angles C4'-P-C4' energy: -13.718 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -2.145 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: 1, replica: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -340.741997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.741997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.741997 (E_RNA) where: Base-Base interactions energy: -233.945 where: short stacking energy: -100.203 Base-Backbone interact. energy: -0.907 local terms energy: -105.890085 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -27.139 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: 2, replica: 5 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -334.174021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.174021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.174021 (E_RNA) where: Base-Base interactions energy: -229.210 where: short stacking energy: -98.794 Base-Backbone interact. energy: -0.004 local terms energy: -104.959569 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -27.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -323.670252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.670252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.670252 (E_RNA) where: Base-Base interactions energy: -229.120 where: short stacking energy: -92.265 Base-Backbone interact. energy: -0.100 local terms energy: -94.450172 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -21.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -308.785494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.785494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.785494 (E_RNA) where: Base-Base interactions energy: -212.089 where: short stacking energy: -84.500 Base-Backbone interact. energy: -0.519 local terms energy: -96.178138 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -14.846 tors. eta vs tors. theta energy: -22.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -310.669754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.669754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.669754 (E_RNA) where: Base-Base interactions energy: -224.324 where: short stacking energy: -91.193 Base-Backbone interact. energy: 0.221 local terms energy: -86.567024 where: bonds (distance) C4'-P energy: -8.029 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -27.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -312.442944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.442944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.442944 (E_RNA) where: Base-Base interactions energy: -214.560 where: short stacking energy: -93.284 Base-Backbone interact. energy: -0.461 local terms energy: -97.422074 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -23.035 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: 9 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -294.569535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.569535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.569535 (E_RNA) where: Base-Base interactions energy: -208.292 where: short stacking energy: -85.742 Base-Backbone interact. energy: -0.003 local terms energy: -86.275000 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -23.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -293.926070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.926070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.926070 (E_RNA) where: Base-Base interactions energy: -214.477 where: short stacking energy: -86.121 Base-Backbone interact. energy: -0.104 local terms energy: -79.345265 where: bonds (distance) C4'-P energy: -8.071 bonds (distance) P-C4' energy: -13.544 flat angles C4'-P-C4' energy: -17.526 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -26.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -221.070255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.070255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.070255 (E_RNA) where: Base-Base interactions energy: -137.859 where: short stacking energy: -61.198 Base-Backbone interact. energy: -0.751 local terms energy: -82.459807 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -12.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -90.267208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.267208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.267208 (E_RNA) where: Base-Base interactions energy: -34.471 where: short stacking energy: -27.767 Base-Backbone interact. energy: -0.057 local terms energy: -55.739620 where: bonds (distance) C4'-P energy: -13.787 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -13.036 flat angles P-C4'-P energy: -7.861 tors. eta vs tors. theta energy: -5.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -336.453067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.453067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.453067 (E_RNA) where: Base-Base interactions energy: -237.707 where: short stacking energy: -106.652 Base-Backbone interact. energy: -0.050 local terms energy: -98.695509 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -27.302 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: 2, replica: 5 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -324.834068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.834068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.834068 (E_RNA) where: Base-Base interactions energy: -227.212 where: short stacking energy: -105.907 Base-Backbone interact. energy: -0.002 local terms energy: -97.620575 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -28.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -321.465598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.465598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.465598 (E_RNA) where: Base-Base interactions energy: -215.834 where: short stacking energy: -89.704 Base-Backbone interact. energy: -0.001 local terms energy: -105.630923 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -29.899 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: 4 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -314.471298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.471298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.471298 (E_RNA) where: Base-Base interactions energy: -213.019 where: short stacking energy: -89.950 Base-Backbone interact. energy: -0.056 local terms energy: -101.396258 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -26.803 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: 5, replica: 10 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -312.675205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.675205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.675205 (E_RNA) where: Base-Base interactions energy: -213.665 where: short stacking energy: -88.945 Base-Backbone interact. energy: -0.092 local terms energy: -98.917770 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -22.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -298.778908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.778908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.778908 (E_RNA) where: Base-Base interactions energy: -218.188 where: short stacking energy: -84.014 Base-Backbone interact. energy: -0.120 local terms energy: -80.470524 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -16.003 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -21.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -279.460219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.460219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.460219 (E_RNA) where: Base-Base interactions energy: -196.387 where: short stacking energy: -75.150 Base-Backbone interact. energy: -0.122 local terms energy: -82.951666 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -11.690 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: 8, replica: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -262.551256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.551256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.551256 (E_RNA) where: Base-Base interactions energy: -185.936 where: short stacking energy: -71.812 Base-Backbone interact. energy: -0.314 local terms energy: -76.300915 where: bonds (distance) C4'-P energy: -10.471 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -21.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -266.950538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.950538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.950538 (E_RNA) where: Base-Base interactions energy: -182.395 where: short stacking energy: -70.476 Base-Backbone interact. energy: -0.393 local terms energy: -84.162118 where: bonds (distance) C4'-P energy: -11.317 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -22.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -98.040844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.040844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.040844 (E_RNA) where: Base-Base interactions energy: -38.985 where: short stacking energy: -38.985 Base-Backbone interact. energy: -0.164 local terms energy: -58.891506 where: bonds (distance) C4'-P energy: -12.386 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -7.088 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -4.586 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: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -332.505006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.505006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.505006 (E_RNA) where: Base-Base interactions energy: -227.096 where: short stacking energy: -98.456 Base-Backbone interact. energy: -0.099 local terms energy: -105.310151 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -30.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -333.398351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.398351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.398351 (E_RNA) where: Base-Base interactions energy: -233.211 where: short stacking energy: -96.757 Base-Backbone interact. energy: -0.469 local terms energy: -99.719022 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -19.769 flat angles P-C4'-P energy: -16.392 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: 3, replica: 3 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -326.978220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.978220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.978220 (E_RNA) where: Base-Base interactions energy: -223.391 where: short stacking energy: -96.330 Base-Backbone interact. energy: -0.667 local terms energy: -102.920948 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -25.297 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: 4 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -317.672077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.672077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.672077 (E_RNA) where: Base-Base interactions energy: -226.075 where: short stacking energy: -79.865 Base-Backbone interact. energy: -0.177 local terms energy: -91.421045 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -22.103 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -20.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -312.571970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.571970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.571970 (E_RNA) where: Base-Base interactions energy: -219.568 where: short stacking energy: -97.719 Base-Backbone interact. energy: -0.003 local terms energy: -93.000735 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -14.347 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -27.978 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: 6, replica: 9 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -300.549127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.549127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.549127 (E_RNA) where: Base-Base interactions energy: -214.475 where: short stacking energy: -84.431 Base-Backbone interact. energy: -0.050 local terms energy: -86.023848 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -20.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -278.457983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.457983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.457983 (E_RNA) where: Base-Base interactions energy: -189.570 where: short stacking energy: -76.033 Base-Backbone interact. energy: -0.171 local terms energy: -88.716967 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -19.020 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -17.807 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: 2 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -278.105883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.105883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.105883 (E_RNA) where: Base-Base interactions energy: -192.907 where: short stacking energy: -85.264 Base-Backbone interact. energy: -0.085 local terms energy: -85.114580 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -14.744 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -22.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -269.421009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.421009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.421009 (E_RNA) where: Base-Base interactions energy: -179.920 where: short stacking energy: -68.853 Base-Backbone interact. energy: -0.114 local terms energy: -89.387109 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -17.032 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -19.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -108.722109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.722109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.722109 (E_RNA) where: Base-Base interactions energy: -42.435 where: short stacking energy: -31.034 Base-Backbone interact. energy: -1.906 local terms energy: -64.380658 where: bonds (distance) C4'-P energy: -14.614 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -14.867 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -2.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -337.253930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.253930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.253930 (E_RNA) where: Base-Base interactions energy: -231.194 where: short stacking energy: -104.216 Base-Backbone interact. energy: -0.905 local terms energy: -105.155596 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -27.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -326.861908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.861908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.861908 (E_RNA) where: Base-Base interactions energy: -230.479 where: short stacking energy: -97.530 Base-Backbone interact. energy: -0.003 local terms energy: -96.379708 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -26.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -326.461292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.461292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.461292 (E_RNA) where: Base-Base interactions energy: -228.684 where: short stacking energy: -102.340 Base-Backbone interact. energy: -0.213 local terms energy: -97.564428 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -16.144 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: 4, replica: 10 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -321.429422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.429422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.429422 (E_RNA) where: Base-Base interactions energy: -222.570 where: short stacking energy: -100.598 Base-Backbone interact. energy: -0.009 local terms energy: -98.850355 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -28.549 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: 4 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -311.733012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.733012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.733012 (E_RNA) where: Base-Base interactions energy: -213.460 where: short stacking energy: -88.286 Base-Backbone interact. energy: -0.128 local terms energy: -98.144914 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -26.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -298.804019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.804019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.804019 (E_RNA) where: Base-Base interactions energy: -215.829 where: short stacking energy: -81.704 Base-Backbone interact. energy: -0.811 local terms energy: -82.163532 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -16.481 flat angles P-C4'-P energy: -6.734 tors. eta vs tors. theta energy: -23.234 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: 9 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -319.530932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.530932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.530932 (E_RNA) where: Base-Base interactions energy: -235.518 where: short stacking energy: -81.512 Base-Backbone interact. energy: -0.702 local terms energy: -83.311283 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -12.423 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -23.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -279.374738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.374738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.374738 (E_RNA) where: Base-Base interactions energy: -194.943 where: short stacking energy: -74.615 Base-Backbone interact. energy: -0.448 local terms energy: -83.984045 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -18.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -290.115264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.115264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.115264 (E_RNA) where: Base-Base interactions energy: -195.035 where: short stacking energy: -78.557 Base-Backbone interact. energy: 1.521 local terms energy: -96.601208 where: bonds (distance) C4'-P energy: -17.803 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -26.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -93.296016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.296016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.296016 (E_RNA) where: Base-Base interactions energy: -29.753 where: short stacking energy: -27.298 Base-Backbone interact. energy: 0.356 local terms energy: -63.899224 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -19.422 flat angles C4'-P-C4' energy: -11.619 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -2.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -335.736144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.736144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.736144 (E_RNA) where: Base-Base interactions energy: -237.348 where: short stacking energy: -99.040 Base-Backbone interact. energy: -0.605 local terms energy: -97.783141 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -24.764 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: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -337.656929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.656929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.656929 (E_RNA) where: Base-Base interactions energy: -236.797 where: short stacking energy: -101.477 Base-Backbone interact. energy: -0.001 local terms energy: -100.859590 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -21.478 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -27.484 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: 3, replica: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -323.802582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.802582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.802582 (E_RNA) where: Base-Base interactions energy: -219.988 where: short stacking energy: -98.777 Base-Backbone interact. energy: -0.707 local terms energy: -103.107720 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -18.632 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -28.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -318.078914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.078914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.078914 (E_RNA) where: Base-Base interactions energy: -215.414 where: short stacking energy: -90.624 Base-Backbone interact. energy: -0.003 local terms energy: -102.662181 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -21.870 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -28.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -310.998543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.998543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.998543 (E_RNA) where: Base-Base interactions energy: -214.650 where: short stacking energy: -89.888 Base-Backbone interact. energy: -0.227 local terms energy: -96.121051 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -16.924 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -26.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -307.276948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.276948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.276948 (E_RNA) where: Base-Base interactions energy: -214.679 where: short stacking energy: -81.704 Base-Backbone interact. energy: -0.520 local terms energy: -92.077863 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -21.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -299.390166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.390166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.390166 (E_RNA) where: Base-Base interactions energy: -208.506 where: short stacking energy: -89.016 Base-Backbone interact. energy: -0.107 local terms energy: -90.777317 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -22.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -287.626152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.626152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.626152 (E_RNA) where: Base-Base interactions energy: -204.129 where: short stacking energy: -77.243 Base-Backbone interact. energy: -0.015 local terms energy: -83.482408 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -11.383 flat angles C4'-P-C4' energy: -19.139 flat angles P-C4'-P energy: -12.833 tors. eta vs tors. theta energy: -24.600 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: 9, replica: 2 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -284.044959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.044959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.044959 (E_RNA) where: Base-Base interactions energy: -197.214 where: short stacking energy: -83.839 Base-Backbone interact. energy: -0.182 local terms energy: -86.648935 where: bonds (distance) C4'-P energy: -15.326 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -10.105 tors. eta vs tors. theta energy: -26.142 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: 6 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -90.776479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.776479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.776479 (E_RNA) where: Base-Base interactions energy: -27.610 where: short stacking energy: -25.317 Base-Backbone interact. energy: 0.674 local terms energy: -63.841369 where: bonds (distance) C4'-P energy: -12.399 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -2.145 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: 1, replica: 3 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -328.813851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.813851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.813851 (E_RNA) where: Base-Base interactions energy: -231.060 where: short stacking energy: -100.323 Base-Backbone interact. energy: -0.002 local terms energy: -97.751654 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -26.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -331.560593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.560593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.560593 (E_RNA) where: Base-Base interactions energy: -232.005 where: short stacking energy: -101.076 Base-Backbone interact. energy: -0.911 local terms energy: -98.643965 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -25.447 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: 3, replica: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -326.962429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.962429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.962429 (E_RNA) where: Base-Base interactions energy: -224.316 where: short stacking energy: -92.678 Base-Backbone interact. energy: -0.003 local terms energy: -102.643953 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -13.928 tors. eta vs tors. theta energy: -29.970 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: 5 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -326.732636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.732636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.732636 (E_RNA) where: Base-Base interactions energy: -224.060 where: short stacking energy: -93.229 Base-Backbone interact. energy: -0.004 local terms energy: -102.669476 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -26.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -306.045334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.045334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.045334 (E_RNA) where: Base-Base interactions energy: -211.033 where: short stacking energy: -94.490 Base-Backbone interact. energy: -0.212 local terms energy: -94.801230 where: bonds (distance) C4'-P energy: -11.405 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -28.561 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: 6, replica: 9 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -300.290934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.290934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.290934 (E_RNA) where: Base-Base interactions energy: -219.143 where: short stacking energy: -82.189 Base-Backbone interact. energy: 1.973 local terms energy: -83.120702 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -20.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -298.624751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.624751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.624751 (E_RNA) where: Base-Base interactions energy: -215.411 where: short stacking energy: -82.404 Base-Backbone interact. energy: -0.789 local terms energy: -82.424165 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -14.559 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: -26.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -299.061386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.061386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.061386 (E_RNA) where: Base-Base interactions energy: -204.809 where: short stacking energy: -79.729 Base-Backbone interact. energy: 1.363 local terms energy: -95.615675 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -20.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -277.667729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.667729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.667729 (E_RNA) where: Base-Base interactions energy: -193.156 where: short stacking energy: -79.935 Base-Backbone interact. energy: 0.758 local terms energy: -85.269425 where: bonds (distance) C4'-P energy: -12.730 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -22.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -101.201253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.201253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.201253 (E_RNA) where: Base-Base interactions energy: -40.813 where: short stacking energy: -36.209 Base-Backbone interact. energy: -0.152 local terms energy: -60.236961 where: bonds (distance) C4'-P energy: -11.045 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -2.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -335.015008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.015008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.015008 (E_RNA) where: Base-Base interactions energy: -230.873 where: short stacking energy: -106.000 Base-Backbone interact. energy: -0.291 local terms energy: -103.851098 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -26.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -322.166578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.166578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.166578 (E_RNA) where: Base-Base interactions energy: -222.108 where: short stacking energy: -96.310 Base-Backbone interact. energy: -0.051 local terms energy: -100.007959 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -28.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -325.338766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.338766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.338766 (E_RNA) where: Base-Base interactions energy: -232.899 where: short stacking energy: -99.853 Base-Backbone interact. energy: 0.937 local terms energy: -93.376345 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -25.876 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: 5 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -324.022394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.022394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.022394 (E_RNA) where: Base-Base interactions energy: -216.366 where: short stacking energy: -91.859 Base-Backbone interact. energy: 1.069 local terms energy: -108.724860 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -28.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -309.642740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.642740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.642740 (E_RNA) where: Base-Base interactions energy: -214.982 where: short stacking energy: -86.998 Base-Backbone interact. energy: -0.009 local terms energy: -94.651435 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -25.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -289.772259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.772259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.772259 (E_RNA) where: Base-Base interactions energy: -211.364 where: short stacking energy: -85.764 Base-Backbone interact. energy: -0.042 local terms energy: -78.366041 where: bonds (distance) C4'-P energy: -12.990 bonds (distance) P-C4' energy: -18.237 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -21.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -297.358597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.358597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.358597 (E_RNA) where: Base-Base interactions energy: -206.089 where: short stacking energy: -79.702 Base-Backbone interact. energy: -0.113 local terms energy: -91.156674 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -24.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -287.320343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.320343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.320343 (E_RNA) where: Base-Base interactions energy: -199.159 where: short stacking energy: -75.183 Base-Backbone interact. energy: -0.086 local terms energy: -88.075749 where: bonds (distance) C4'-P energy: -15.609 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -23.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -269.692671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.692671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.692671 (E_RNA) where: Base-Base interactions energy: -191.806 where: short stacking energy: -81.775 Base-Backbone interact. energy: 1.291 local terms energy: -79.177242 where: bonds (distance) C4'-P energy: -11.538 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -12.497 tors. eta vs tors. theta energy: -16.738 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: 10, replica: 6 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -90.424465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.424465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.424465 (E_RNA) where: Base-Base interactions energy: -27.894 where: short stacking energy: -27.894 Base-Backbone interact. energy: -0.207 local terms energy: -62.323858 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -11.230 tors. eta vs tors. theta energy: -0.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -331.022918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.022918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.022918 (E_RNA) where: Base-Base interactions energy: -230.412 where: short stacking energy: -107.085 Base-Backbone interact. energy: -0.001 local terms energy: -100.610670 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -28.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -325.824321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.824321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.824321 (E_RNA) where: Base-Base interactions energy: -226.155 where: short stacking energy: -97.449 Base-Backbone interact. energy: -0.026 local terms energy: -99.642743 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -27.960 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: 3, replica: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -314.051063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.051063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.051063 (E_RNA) where: Base-Base interactions energy: -218.839 where: short stacking energy: -94.093 Base-Backbone interact. energy: -0.093 local terms energy: -95.118221 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -23.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -313.961125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.961125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.961125 (E_RNA) where: Base-Base interactions energy: -221.948 where: short stacking energy: -93.461 Base-Backbone interact. energy: 1.951 local terms energy: -93.963490 where: bonds (distance) C4'-P energy: -15.991 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -12.516 tors. eta vs tors. theta energy: -27.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -303.532179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.532179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.532179 (E_RNA) where: Base-Base interactions energy: -223.327 where: short stacking energy: -84.846 Base-Backbone interact. energy: -0.409 local terms energy: -79.796001 where: bonds (distance) C4'-P energy: -18.363 bonds (distance) P-C4' energy: -15.099 flat angles C4'-P-C4' energy: -13.893 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -21.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -303.953525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.953525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.953525 (E_RNA) where: Base-Base interactions energy: -213.399 where: short stacking energy: -82.504 Base-Backbone interact. energy: -0.025 local terms energy: -90.528942 where: bonds (distance) C4'-P energy: -13.011 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -22.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -289.530213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.530213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.530213 (E_RNA) where: Base-Base interactions energy: -207.548 where: short stacking energy: -94.000 Base-Backbone interact. energy: -0.243 local terms energy: -81.738300 where: bonds (distance) C4'-P energy: -6.901 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -14.875 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: 8, replica: 2 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -279.597837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.597837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.597837 (E_RNA) where: Base-Base interactions energy: -193.639 where: short stacking energy: -84.106 Base-Backbone interact. energy: -0.111 local terms energy: -85.848037 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -18.831 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -20.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -280.648548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.648548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.648548 (E_RNA) where: Base-Base interactions energy: -206.547 where: short stacking energy: -84.063 Base-Backbone interact. energy: -0.008 local terms energy: -74.093275 where: bonds (distance) C4'-P energy: -5.645 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -18.882 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -20.094 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: 10, replica: 6 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -84.000575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.000575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.000575 (E_RNA) where: Base-Base interactions energy: -24.006 where: short stacking energy: -23.316 Base-Backbone interact. energy: -0.467 local terms energy: -59.527533 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -13.691 flat angles C4'-P-C4' energy: -14.399 flat angles P-C4'-P energy: -12.410 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: 7 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -328.258083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.258083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.258083 (E_RNA) where: Base-Base interactions energy: -238.038 where: short stacking energy: -97.629 Base-Backbone interact. energy: -0.002 local terms energy: -90.217931 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -30.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -333.363585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.363585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.363585 (E_RNA) where: Base-Base interactions energy: -230.126 where: short stacking energy: -104.210 Base-Backbone interact. energy: -0.001 local terms energy: -103.236850 where: bonds (distance) C4'-P energy: -13.525 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -29.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -324.019385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.019385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.019385 (E_RNA) where: Base-Base interactions energy: -230.518 where: short stacking energy: -96.450 Base-Backbone interact. energy: -0.060 local terms energy: -93.441871 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -26.996 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: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -314.734452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.734452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.734452 (E_RNA) where: Base-Base interactions energy: -218.791 where: short stacking energy: -88.933 Base-Backbone interact. energy: -0.300 local terms energy: -95.643799 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -27.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -303.666699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.666699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.666699 (E_RNA) where: Base-Base interactions energy: -211.505 where: short stacking energy: -82.913 Base-Backbone interact. energy: -0.142 local terms energy: -92.019011 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -22.337 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: 8 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -301.862949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.862949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.862949 (E_RNA) where: Base-Base interactions energy: -220.423 where: short stacking energy: -90.736 Base-Backbone interact. energy: -0.080 local terms energy: -81.359606 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -16.436 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -23.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -283.350430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.350430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.350430 (E_RNA) where: Base-Base interactions energy: -201.015 where: short stacking energy: -83.821 Base-Backbone interact. energy: 1.384 local terms energy: -83.718739 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -15.027 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -23.071 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: 8, replica: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -297.117931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.117931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.117931 (E_RNA) where: Base-Base interactions energy: -203.427 where: short stacking energy: -84.833 Base-Backbone interact. energy: -0.193 local terms energy: -93.497950 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -22.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -268.674351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.674351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.674351 (E_RNA) where: Base-Base interactions energy: -190.956 where: short stacking energy: -80.472 Base-Backbone interact. energy: -0.119 local terms energy: -77.598635 where: bonds (distance) C4'-P energy: -11.202 bonds (distance) P-C4' energy: -16.639 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -19.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -97.003279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.003279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.003279 (E_RNA) where: Base-Base interactions energy: -33.158 where: short stacking energy: -31.665 Base-Backbone interact. energy: -0.404 local terms energy: -63.441048 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -4.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -338.761150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.761150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.761150 (E_RNA) where: Base-Base interactions energy: -231.178 where: short stacking energy: -100.090 Base-Backbone interact. energy: -0.793 local terms energy: -106.790243 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -22.399 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -30.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -332.364548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.364548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.364548 (E_RNA) where: Base-Base interactions energy: -236.062 where: short stacking energy: -99.643 Base-Backbone interact. energy: -0.438 local terms energy: -95.864492 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -28.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -319.373217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.373217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.373217 (E_RNA) where: Base-Base interactions energy: -220.412 where: short stacking energy: -87.629 Base-Backbone interact. energy: -0.312 local terms energy: -98.649336 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -27.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -319.480939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.480939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.480939 (E_RNA) where: Base-Base interactions energy: -223.527 where: short stacking energy: -93.194 Base-Backbone interact. energy: -0.003 local terms energy: -95.951239 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -24.061 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: 3 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -307.246646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.246646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.246646 (E_RNA) where: Base-Base interactions energy: -212.222 where: short stacking energy: -87.941 Base-Backbone interact. energy: -0.124 local terms energy: -94.900963 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -18.086 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -31.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -302.854053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.854053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.854053 (E_RNA) where: Base-Base interactions energy: -218.978 where: short stacking energy: -85.166 Base-Backbone interact. energy: -0.061 local terms energy: -83.815481 where: bonds (distance) C4'-P energy: -13.126 bonds (distance) P-C4' energy: -12.086 flat angles C4'-P-C4' energy: -20.410 flat angles P-C4'-P energy: -10.967 tors. eta vs tors. theta energy: -27.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -314.302870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.302870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.302870 (E_RNA) where: Base-Base interactions energy: -228.379 where: short stacking energy: -103.027 Base-Backbone interact. energy: -0.009 local terms energy: -85.914492 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -21.500 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -22.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -241.219977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.219977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.219977 (E_RNA) where: Base-Base interactions energy: -164.096 where: short stacking energy: -74.456 Base-Backbone interact. energy: -0.673 local terms energy: -76.451056 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -18.424 flat angles P-C4'-P energy: -6.283 tors. eta vs tors. theta energy: -18.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -273.318180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.318180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.318180 (E_RNA) where: Base-Base interactions energy: -201.806 where: short stacking energy: -79.649 Base-Backbone interact. energy: -0.655 local terms energy: -70.857613 where: bonds (distance) C4'-P energy: -10.820 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -16.001 flat angles P-C4'-P energy: -7.248 tors. eta vs tors. theta energy: -20.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -92.256828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.256828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.256828 (E_RNA) where: Base-Base interactions energy: -39.589 where: short stacking energy: -38.944 Base-Backbone interact. energy: -0.215 local terms energy: -52.452384 where: bonds (distance) C4'-P energy: -9.947 bonds (distance) P-C4' energy: -14.020 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -2.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -334.709448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.709448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.709448 (E_RNA) where: Base-Base interactions energy: -235.321 where: short stacking energy: -97.547 Base-Backbone interact. energy: -0.364 local terms energy: -99.025012 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -26.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -328.099152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.099152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.099152 (E_RNA) where: Base-Base interactions energy: -226.540 where: short stacking energy: -95.324 Base-Backbone interact. energy: -0.379 local terms energy: -101.180119 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -28.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -325.132397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.132397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.132397 (E_RNA) where: Base-Base interactions energy: -217.242 where: short stacking energy: -91.923 Base-Backbone interact. energy: -0.010 local terms energy: -107.879995 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -28.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -317.901715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.901715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.901715 (E_RNA) where: Base-Base interactions energy: -220.950 where: short stacking energy: -89.861 Base-Backbone interact. energy: -0.164 local terms energy: -96.787713 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -11.523 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -27.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -310.007211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.007211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.007211 (E_RNA) where: Base-Base interactions energy: -209.385 where: short stacking energy: -89.810 Base-Backbone interact. energy: -0.519 local terms energy: -100.104052 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -27.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -303.028852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.028852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.028852 (E_RNA) where: Base-Base interactions energy: -215.422 where: short stacking energy: -84.429 Base-Backbone interact. energy: -0.019 local terms energy: -87.587970 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -25.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -242.335036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.335036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.335036 (E_RNA) where: Base-Base interactions energy: -157.754 where: short stacking energy: -57.490 Base-Backbone interact. energy: -0.069 local terms energy: -84.511821 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -11.611 tors. eta vs tors. theta energy: -16.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -278.742873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.742873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.742873 (E_RNA) where: Base-Base interactions energy: -196.262 where: short stacking energy: -82.884 Base-Backbone interact. energy: -0.025 local terms energy: -82.456481 where: bonds (distance) C4'-P energy: -14.942 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -21.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -257.773146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.773146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.773146 (E_RNA) where: Base-Base interactions energy: -174.428 where: short stacking energy: -63.531 Base-Backbone interact. energy: -1.441 local terms energy: -81.903293 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -12.922 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -20.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -95.537335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.537335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.537335 (E_RNA) where: Base-Base interactions energy: -38.741 where: short stacking energy: -34.804 Base-Backbone interact. energy: -0.725 local terms energy: -56.072127 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -12.219 flat angles P-C4'-P energy: -7.234 tors. eta vs tors. theta energy: -6.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -332.510433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.510433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.510433 (E_RNA) where: Base-Base interactions energy: -240.695 where: short stacking energy: -94.883 Base-Backbone interact. energy: -0.202 local terms energy: -91.613680 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -20.618 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -23.541 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: 2, replica: 7 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -322.524396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.524396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.524396 (E_RNA) where: Base-Base interactions energy: -229.821 where: short stacking energy: -89.152 Base-Backbone interact. energy: -0.104 local terms energy: -92.599754 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -25.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -323.838073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.838073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.838073 (E_RNA) where: Base-Base interactions energy: -231.573 where: short stacking energy: -97.097 Base-Backbone interact. energy: -0.049 local terms energy: -92.216185 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -21.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -324.386763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.386763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.386763 (E_RNA) where: Base-Base interactions energy: -239.751 where: short stacking energy: -91.909 Base-Backbone interact. energy: -0.204 local terms energy: -84.431752 where: bonds (distance) C4'-P energy: -11.332 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -24.543 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: 5, replica: 3 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -309.932932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.932932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.932932 (E_RNA) where: Base-Base interactions energy: -215.155 where: short stacking energy: -86.773 Base-Backbone interact. energy: -0.147 local terms energy: -94.631687 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -22.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -301.965155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.965155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.965155 (E_RNA) where: Base-Base interactions energy: -217.650 where: short stacking energy: -90.270 Base-Backbone interact. energy: 0.371 local terms energy: -84.685988 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -22.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -227.571496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.571496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.571496 (E_RNA) where: Base-Base interactions energy: -153.962 where: short stacking energy: -70.273 Base-Backbone interact. energy: -0.151 local terms energy: -73.458552 where: bonds (distance) C4'-P energy: -10.138 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -16.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -266.616765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.616765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.616765 (E_RNA) where: Base-Base interactions energy: -182.200 where: short stacking energy: -77.567 Base-Backbone interact. energy: -0.003 local terms energy: -84.413966 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -21.560 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: 495 Temperature: 1.300000 Total energy: -205.502080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.502080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.502080 (E_RNA) where: Base-Base interactions energy: -133.633 where: short stacking energy: -62.246 Base-Backbone interact. energy: -0.195 local terms energy: -71.673271 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -13.483 flat angles C4'-P-C4' energy: -20.384 flat angles P-C4'-P energy: -7.115 tors. eta vs tors. theta energy: -14.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -95.435401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.435401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.435401 (E_RNA) where: Base-Base interactions energy: -44.406 where: short stacking energy: -26.772 Base-Backbone interact. energy: -0.716 local terms energy: -50.313698 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -0.671 tors. eta vs tors. theta energy: 5.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -333.498043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.498043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.498043 (E_RNA) where: Base-Base interactions energy: -234.743 where: short stacking energy: -93.598 Base-Backbone interact. energy: -0.149 local terms energy: -98.605745 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -26.318 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: 5 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -328.036555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.036555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.036555 (E_RNA) where: Base-Base interactions energy: -238.303 where: short stacking energy: -92.453 Base-Backbone interact. energy: -0.615 local terms energy: -89.117936 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -10.207 tors. eta vs tors. theta energy: -23.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -320.413540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.413540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.413540 (E_RNA) where: Base-Base interactions energy: -217.838 where: short stacking energy: -87.165 Base-Backbone interact. energy: -0.003 local terms energy: -102.571954 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -27.941 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: 10 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -321.127238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.127238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.127238 (E_RNA) where: Base-Base interactions energy: -229.865 where: short stacking energy: -83.397 Base-Backbone interact. energy: -0.558 local terms energy: -90.704481 where: bonds (distance) C4'-P energy: -13.563 bonds (distance) P-C4' energy: -19.302 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -13.831 tors. eta vs tors. theta energy: -23.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -308.391014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.391014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.391014 (E_RNA) where: Base-Base interactions energy: -219.329 where: short stacking energy: -97.429 Base-Backbone interact. energy: -0.003 local terms energy: -89.059527 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -14.372 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -27.315 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: 496 Temperature: 1.150000 Total energy: -309.949669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.949669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.949669 (E_RNA) where: Base-Base interactions energy: -208.089 where: short stacking energy: -91.560 Base-Backbone interact. energy: -0.012 local terms energy: -101.848430 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -28.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -277.483414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.483414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.483414 (E_RNA) where: Base-Base interactions energy: -206.716 where: short stacking energy: -81.560 Base-Backbone interact. energy: 0.177 local terms energy: -70.944295 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -13.177 flat angles C4'-P-C4' energy: -14.036 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -17.881 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: 1 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -241.163240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.163240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.163240 (E_RNA) where: Base-Base interactions energy: -175.882 where: short stacking energy: -72.091 Base-Backbone interact. energy: 1.143 local terms energy: -66.424986 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -19.477 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -0.542 tors. eta vs tors. theta energy: -17.886 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: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -215.710414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.710414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.710414 (E_RNA) where: Base-Base interactions energy: -147.120 where: short stacking energy: -63.227 Base-Backbone interact. energy: -0.369 local terms energy: -68.221694 where: bonds (distance) C4'-P energy: -16.081 bonds (distance) P-C4' energy: -12.632 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -9.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -105.957751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.957751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.957751 (E_RNA) where: Base-Base interactions energy: -51.481 where: short stacking energy: -33.845 Base-Backbone interact. energy: -0.255 local terms energy: -54.222029 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -16.616 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -5.203 tors. eta vs tors. theta energy: -3.584 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: 7 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -337.826866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.826866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.826866 (E_RNA) where: Base-Base interactions energy: -236.725 where: short stacking energy: -98.004 Base-Backbone interact. energy: -0.251 local terms energy: -100.851611 where: bonds (distance) C4'-P energy: -16.926 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -23.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -328.151887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.151887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.151887 (E_RNA) where: Base-Base interactions energy: -228.776 where: short stacking energy: -94.214 Base-Backbone interact. energy: -0.018 local terms energy: -99.358003 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -30.045 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: 5 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -325.631816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.631816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.631816 (E_RNA) where: Base-Base interactions energy: -232.323 where: short stacking energy: -93.344 Base-Backbone interact. energy: -0.094 local terms energy: -93.215319 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -21.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -313.675170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.675170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.675170 (E_RNA) where: Base-Base interactions energy: -221.475 where: short stacking energy: -96.642 Base-Backbone interact. energy: -0.282 local terms energy: -91.918895 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -14.326 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -27.707 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: 10 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -323.447714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.447714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.447714 (E_RNA) where: Base-Base interactions energy: -228.534 where: short stacking energy: -86.585 Base-Backbone interact. energy: -0.246 local terms energy: -94.667630 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -23.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -312.081578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.081578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.081578 (E_RNA) where: Base-Base interactions energy: -219.920 where: short stacking energy: -91.085 Base-Backbone interact. energy: -0.399 local terms energy: -91.763141 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -25.522 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: 8 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -269.434670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.434670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.434670 (E_RNA) where: Base-Base interactions energy: -181.237 where: short stacking energy: -69.780 Base-Backbone interact. energy: -0.941 local terms energy: -87.257216 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -21.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -276.578309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.578309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.578309 (E_RNA) where: Base-Base interactions energy: -195.376 where: short stacking energy: -80.093 Base-Backbone interact. energy: -0.120 local terms energy: -81.081899 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -11.504 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -21.790 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: 9, replica: 4 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -201.606853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.606853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.606853 (E_RNA) where: Base-Base interactions energy: -131.252 where: short stacking energy: -63.072 Base-Backbone interact. energy: -0.068 local terms energy: -70.286730 where: bonds (distance) C4'-P energy: -12.420 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -16.408 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: 6 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -103.156160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.156160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.156160 (E_RNA) where: Base-Base interactions energy: -40.550 where: short stacking energy: -23.727 Base-Backbone interact. energy: -1.223 local terms energy: -61.383436 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -10.574 flat angles P-C4'-P energy: -6.933 tors. eta vs tors. theta energy: -6.716 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: 1, replica: 7 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -336.925567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.925567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.925567 (E_RNA) where: Base-Base interactions energy: -234.625 where: short stacking energy: -95.888 Base-Backbone interact. energy: -0.369 local terms energy: -101.931499 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -22.129 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: 9 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -324.401278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.401278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.401278 (E_RNA) where: Base-Base interactions energy: -227.031 where: short stacking energy: -97.932 Base-Backbone interact. energy: 0.237 local terms energy: -97.607137 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -23.680 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: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -320.546491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.546491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.546491 (E_RNA) where: Base-Base interactions energy: -226.772 where: short stacking energy: -96.664 Base-Backbone interact. energy: -0.063 local terms energy: -93.711840 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -11.887 tors. eta vs tors. theta energy: -28.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -315.455068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.455068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.455068 (E_RNA) where: Base-Base interactions energy: -222.682 where: short stacking energy: -86.896 Base-Backbone interact. energy: -0.108 local terms energy: -92.665430 where: bonds (distance) C4'-P energy: -18.872 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -16.271 tors. eta vs tors. theta energy: -23.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -309.426162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.426162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.426162 (E_RNA) where: Base-Base interactions energy: -213.608 where: short stacking energy: -95.867 Base-Backbone interact. energy: -0.003 local terms energy: -95.815132 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -29.891 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: 10 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -305.376658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.376658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.376658 (E_RNA) where: Base-Base interactions energy: -217.593 where: short stacking energy: -83.954 Base-Backbone interact. energy: -0.510 local terms energy: -87.274235 where: bonds (distance) C4'-P energy: -10.613 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -22.787 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: 1 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -284.600616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.600616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.600616 (E_RNA) where: Base-Base interactions energy: -201.805 where: short stacking energy: -77.951 Base-Backbone interact. energy: -0.284 local terms energy: -82.511585 where: bonds (distance) C4'-P energy: -15.178 bonds (distance) P-C4' energy: -12.959 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -20.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -294.516308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.516308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.516308 (E_RNA) where: Base-Base interactions energy: -205.391 where: short stacking energy: -79.400 Base-Backbone interact. energy: -0.166 local terms energy: -88.959041 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -16.175 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: 4 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -218.062042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.062042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.062042 (E_RNA) where: Base-Base interactions energy: -141.623 where: short stacking energy: -64.632 Base-Backbone interact. energy: -1.041 local terms energy: -75.398232 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -13.257 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -13.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -91.875367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.875367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.875367 (E_RNA) where: Base-Base interactions energy: -29.788 where: short stacking energy: -29.440 Base-Backbone interact. energy: -0.479 local terms energy: -61.607953 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -3.600 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: 7 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -328.632625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.632625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.632625 (E_RNA) where: Base-Base interactions energy: -239.298 where: short stacking energy: -91.400 Base-Backbone interact. energy: -0.151 local terms energy: -89.183955 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -26.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -328.713923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.713923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.713923 (E_RNA) where: Base-Base interactions energy: -226.702 where: short stacking energy: -99.957 Base-Backbone interact. energy: 0.340 local terms energy: -102.352275 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -16.620 tors. eta vs tors. theta energy: -25.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -316.979144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.979144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.979144 (E_RNA) where: Base-Base interactions energy: -211.495 where: short stacking energy: -86.405 Base-Backbone interact. energy: -0.001 local terms energy: -105.483084 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -29.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -326.317129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.317129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.317129 (E_RNA) where: Base-Base interactions energy: -228.758 where: short stacking energy: -103.331 Base-Backbone interact. energy: -0.002 local terms energy: -97.556620 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -18.941 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -27.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -281.191587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.191587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.191587 (E_RNA) where: Base-Base interactions energy: -186.484 where: short stacking energy: -78.943 Base-Backbone interact. energy: -0.387 local terms energy: -94.320735 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -22.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -298.689731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.689731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.689731 (E_RNA) where: Base-Base interactions energy: -208.064 where: short stacking energy: -90.898 Base-Backbone interact. energy: -0.241 local terms energy: -90.384304 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -18.367 flat angles C4'-P-C4' energy: -20.840 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -28.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -301.998289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.998289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.998289 (E_RNA) where: Base-Base interactions energy: -208.472 where: short stacking energy: -92.603 Base-Backbone interact. energy: -0.034 local terms energy: -93.492266 where: bonds (distance) C4'-P energy: -15.141 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -17.928 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -27.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -288.477203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.477203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.477203 (E_RNA) where: Base-Base interactions energy: -206.291 where: short stacking energy: -83.891 Base-Backbone interact. energy: -0.269 local terms energy: -81.917803 where: bonds (distance) C4'-P energy: -11.244 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -26.038 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: 4 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -184.813359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.813359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.813359 (E_RNA) where: Base-Base interactions energy: -121.078 where: short stacking energy: -58.948 Base-Backbone interact. energy: -0.273 local terms energy: -63.462554 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -15.916 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: -7.868 tors. eta vs tors. theta energy: -5.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -101.350998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.350998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.350998 (E_RNA) where: Base-Base interactions energy: -40.511 where: short stacking energy: -40.511 Base-Backbone interact. energy: -0.067 local terms energy: -60.772793 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -8.130 tors. eta vs tors. theta energy: -0.979 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: 7 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -334.391100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.391100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.391100 (E_RNA) where: Base-Base interactions energy: -235.904 where: short stacking energy: -101.149 Base-Backbone interact. energy: -0.058 local terms energy: -98.429578 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -25.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -317.081800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.081800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.081800 (E_RNA) where: Base-Base interactions energy: -222.797 where: short stacking energy: -96.469 Base-Backbone interact. energy: -0.059 local terms energy: -94.226217 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -28.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -311.585497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.585497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.585497 (E_RNA) where: Base-Base interactions energy: -219.174 where: short stacking energy: -89.522 Base-Backbone interact. energy: -0.449 local terms energy: -91.962803 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -11.881 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: 4, replica: 5 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -317.397576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.397576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.397576 (E_RNA) where: Base-Base interactions energy: -214.412 where: short stacking energy: -89.007 Base-Backbone interact. energy: -0.490 local terms energy: -102.495533 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -28.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -301.349189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.349189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.349189 (E_RNA) where: Base-Base interactions energy: -209.794 where: short stacking energy: -82.557 Base-Backbone interact. energy: -0.006 local terms energy: -91.548999 where: bonds (distance) C4'-P energy: -16.772 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -10.768 tors. eta vs tors. theta energy: -24.290 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: 10 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -301.623488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.623488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.623488 (E_RNA) where: Base-Base interactions energy: -208.634 where: short stacking energy: -87.001 Base-Backbone interact. energy: -0.106 local terms energy: -92.883833 where: bonds (distance) C4'-P energy: -12.229 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -19.725 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -27.475 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: 1 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -304.081512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.081512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.081512 (E_RNA) where: Base-Base interactions energy: -216.699 where: short stacking energy: -89.625 Base-Backbone interact. energy: -0.002 local terms energy: -87.381090 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -17.871 flat angles C4'-P-C4' energy: -20.438 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -24.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -304.025124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.025124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.025124 (E_RNA) where: Base-Base interactions energy: -202.975 where: short stacking energy: -93.480 Base-Backbone interact. energy: -0.001 local terms energy: -101.049242 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -19.876 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -29.963 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: 4 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -228.931035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.931035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.931035 (E_RNA) where: Base-Base interactions energy: -152.686 where: short stacking energy: -62.218 Base-Backbone interact. energy: -1.036 local terms energy: -75.209076 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -15.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -89.091402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.091402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.091402 (E_RNA) where: Base-Base interactions energy: -26.921 where: short stacking energy: -26.921 Base-Backbone interact. energy: -0.026 local terms energy: -62.144589 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -11.759 flat angles P-C4'-P energy: -4.085 tors. eta vs tors. theta energy: -8.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -331.264086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.264086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.264086 (E_RNA) where: Base-Base interactions energy: -237.875 where: short stacking energy: -94.249 Base-Backbone interact. energy: -0.063 local terms energy: -93.325967 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -23.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -318.311681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.311681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.311681 (E_RNA) where: Base-Base interactions energy: -221.293 where: short stacking energy: -91.762 Base-Backbone interact. energy: 0.132 local terms energy: -97.150283 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -22.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -316.662059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.662059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.662059 (E_RNA) where: Base-Base interactions energy: -215.535 where: short stacking energy: -92.919 Base-Backbone interact. energy: -0.021 local terms energy: -101.105894 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -27.506 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: 5 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -317.133918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.133918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.133918 (E_RNA) where: Base-Base interactions energy: -217.565 where: short stacking energy: -96.811 Base-Backbone interact. energy: -0.053 local terms energy: -99.516580 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -29.203 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: 2 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -309.347833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.347833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.347833 (E_RNA) where: Base-Base interactions energy: -215.062 where: short stacking energy: -86.063 Base-Backbone interact. energy: -1.862 local terms energy: -92.423580 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -24.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -295.680579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.680579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.680579 (E_RNA) where: Base-Base interactions energy: -210.726 where: short stacking energy: -80.559 Base-Backbone interact. energy: -0.006 local terms energy: -84.949071 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -6.804 tors. eta vs tors. theta energy: -25.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -265.208571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.208571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.208571 (E_RNA) where: Base-Base interactions energy: -182.723 where: short stacking energy: -78.223 Base-Backbone interact. energy: -0.048 local terms energy: -82.437673 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -15.957 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -17.483 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: 8 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -299.852025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.852025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.852025 (E_RNA) where: Base-Base interactions energy: -205.628 where: short stacking energy: -82.586 Base-Backbone interact. energy: 1.387 local terms energy: -95.611297 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -23.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -220.247838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.247838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.247838 (E_RNA) where: Base-Base interactions energy: -143.597 where: short stacking energy: -60.874 Base-Backbone interact. energy: -0.406 local terms energy: -76.244996 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -14.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -94.462021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.462021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.462021 (E_RNA) where: Base-Base interactions energy: -38.365 where: short stacking energy: -30.285 Base-Backbone interact. energy: -0.457 local terms energy: -55.640447 where: bonds (distance) C4'-P energy: -9.288 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: 0.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 7 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 15164452 moves confirmed later: 16925522 all moves confirmed: 32089974 percent of confirmed moves: 4.011247 current total energy: -305.134336 recalc. total energy: -305.134336 replica 9 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 16471937 moves confirmed later: 18718518 all moves confirmed: 35190455 percent of confirmed moves: 4.398807 current total energy: -295.156936 recalc. total energy: -295.156936 replica 5 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 17112660 moves confirmed later: 19508408 all moves confirmed: 36621068 percent of confirmed moves: 4.577634 current total energy: -291.308711 recalc. total energy: -291.308711 replica 3 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 13835884 moves confirmed later: 15226152 all moves confirmed: 29062036 percent of confirmed moves: 3.632754 current total energy: -295.591636 recalc. total energy: -295.591636 replica 2 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 14196381 moves confirmed later: 15674160 all moves confirmed: 29870541 percent of confirmed moves: 3.733818 current total energy: -282.252957 recalc. total energy: -282.252957 replica 10 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 13775008 moves confirmed later: 15120302 all moves confirmed: 28895310 percent of confirmed moves: 3.611914 current total energy: -228.194709 recalc. total energy: -228.194709 replica 8 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 13421234 moves confirmed later: 14662957 all moves confirmed: 28084191 percent of confirmed moves: 3.510524 current total energy: -238.435283 recalc. total energy: -238.435283 replica 1 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 17136694 moves confirmed later: 19579128 all moves confirmed: 36715822 percent of confirmed moves: 4.589478 current total energy: -237.881088 recalc. total energy: -237.881088 replica 4 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 16580173 moves confirmed later: 18848175 all moves confirmed: 35428348 percent of confirmed moves: 4.428543 current total energy: -185.650701 recalc. total energy: -185.650701 replica 6 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 32349635 moves confirmed later: 39638805 all moves confirmed: 71988440 percent of confirmed moves: 8.998555 current total energy: -55.565503 recalc. total energy: -55.565503 out arg RESULTS//1/wobble_2-206022d4_01 Time of doing 8000000 iterations: 3689.745 seconds