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/1qwa-9bf4fd07/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1qwa-9bf4fd07/inputs/seq.fa: 1 curr_seq: _GGAUGCCUCCCGAGUGCAUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAUGCCUCCCGAGUGCAUCC 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 21 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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/1qwa-9bf4fd07/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1qwa-9bf4fd07/inputs/seq.fa: 1 curr_seq: _GGAUGCCUCCCGAGUGCAUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAUGCCUCCCGAGUGCAUCC 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 21 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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/1qwa-9bf4fd07/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1qwa-9bf4fd07/inputs/seq.fa: 1 curr_seq: _GGAUGCCUCCCGAGUGCAUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAUGCCUCCCGAGUGCAUCC 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 21 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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/1qwa-9bf4fd07/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1qwa-9bf4fd07/inputs/seq.fa: 1 curr_seq: _GGAUGCCUCCCGAGUGCAUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAUGCCUCCCGAGUGCAUCC 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 21 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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/1qwa-9bf4fd07/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1qwa-9bf4fd07/inputs/seq.fa: 1 curr_seq: _GGAUGCCUCCCGAGUGCAUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAUGCCUCCCGAGUGCAUCC 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 21 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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/1qwa-9bf4fd07/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1qwa-9bf4fd07/inputs/seq.fa: 1 curr_seq: _GGAUGCCUCCCGAGUGCAUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAUGCCUCCCGAGUGCAUCC 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 21 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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/1qwa-9bf4fd07/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1qwa-9bf4fd07/inputs/seq.fa: 1 curr_seq: _GGAUGCCUCCCGAGUGCAUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAUGCCUCCCGAGUGCAUCC 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 21 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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/1qwa-9bf4fd07/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1qwa-9bf4fd07/inputs/seq.fa: 1 curr_seq: _GGAUGCCUCCCGAGUGCAUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAUGCCUCCCGAGUGCAUCC 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 21 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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/1qwa-9bf4fd07/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1qwa-9bf4fd07/inputs/seq.fa: 1 curr_seq: _GGAUGCCUCCCGAGUGCAUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAUGCCUCCCGAGUGCAUCC 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 21 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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/1qwa-9bf4fd07/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1qwa-9bf4fd07/inputs/seq.fa: 1 curr_seq: _GGAUGCCUCCCGAGUGCAUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGAUGCCUCCCGAGUGCAUCC 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 21 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: 110 n_atoms_counter: 110 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 21.000000 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: -79.882829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.882829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.882829 (E_RNA) where: Base-Base interactions energy: -1.700 where: short stacking energy: -1.700 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -79.882829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.882829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.882829 (E_RNA) where: Base-Base interactions energy: -1.700 where: short stacking energy: -1.700 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -79.882829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.882829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.882829 (E_RNA) where: Base-Base interactions energy: -1.700 where: short stacking energy: -1.700 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -79.882829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.882829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.882829 (E_RNA) where: Base-Base interactions energy: -1.700 where: short stacking energy: -1.700 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -79.882829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.882829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.882829 (E_RNA) where: Base-Base interactions energy: -1.700 where: short stacking energy: -1.700 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -79.882829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.882829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.882829 (E_RNA) where: Base-Base interactions energy: -1.700 where: short stacking energy: -1.700 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -79.882829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.882829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.882829 (E_RNA) where: Base-Base interactions energy: -1.700 where: short stacking energy: -1.700 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -79.882829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.882829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.882829 (E_RNA) where: Base-Base interactions energy: -1.700 where: short stacking energy: -1.700 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -79.882829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.882829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.882829 (E_RNA) where: Base-Base interactions energy: -1.700 where: short stacking energy: -1.700 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -79.882829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.882829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.882829 (E_RNA) where: Base-Base interactions energy: -1.700 where: short stacking energy: -1.700 Base-Backbone interact. energy: -0.000 local terms energy: -78.182437 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -15.419 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -158.539187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.539187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.539187 (E_RNA) where: Base-Base interactions energy: -91.875 where: short stacking energy: -65.322 Base-Backbone interact. energy: -0.228 local terms energy: -66.435957 where: bonds (distance) C4'-P energy: -10.993 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -15.028 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -14.977 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -131.851436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.851436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.851436 (E_RNA) where: Base-Base interactions energy: -61.170 where: short stacking energy: -57.812 Base-Backbone interact. energy: -0.003 local terms energy: -70.678931 where: bonds (distance) C4'-P energy: -15.555 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -15.393 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: -18.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -124.036883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.036883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.036883 (E_RNA) where: Base-Base interactions energy: -66.303 where: short stacking energy: -50.871 Base-Backbone interact. energy: -0.042 local terms energy: -57.691419 where: bonds (distance) C4'-P energy: -14.840 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -14.602 flat angles P-C4'-P energy: -5.311 tors. eta vs tors. theta energy: -9.668 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: 2 Temperature: 1.050000 Total energy: -155.180254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.180254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.180254 (E_RNA) where: Base-Base interactions energy: -95.925 where: short stacking energy: -49.411 Base-Backbone interact. energy: -0.119 local terms energy: -59.136281 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -12.577 flat angles P-C4'-P energy: -4.418 tors. eta vs tors. theta energy: -12.935 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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -119.666785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.666785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.666785 (E_RNA) where: Base-Base interactions energy: -61.795 where: short stacking energy: -43.836 Base-Backbone interact. energy: 0.198 local terms energy: -58.069572 where: bonds (distance) C4'-P energy: -8.501 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -13.586 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -5.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -106.360580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.360580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.360580 (E_RNA) where: Base-Base interactions energy: -45.937 where: short stacking energy: -45.937 Base-Backbone interact. energy: -0.001 local terms energy: -60.422753 where: bonds (distance) C4'-P energy: -11.394 bonds (distance) P-C4' energy: -11.249 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -10.205 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -95.362376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.362376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.362376 (E_RNA) where: Base-Base interactions energy: -44.911 where: short stacking energy: -44.911 Base-Backbone interact. energy: -0.190 local terms energy: -50.261724 where: bonds (distance) C4'-P energy: -9.315 bonds (distance) P-C4' energy: -13.132 flat angles C4'-P-C4' energy: -11.963 flat angles P-C4'-P energy: -6.104 tors. eta vs tors. theta energy: -9.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -92.105677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.105677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.105677 (E_RNA) where: Base-Base interactions energy: -40.088 where: short stacking energy: -36.863 Base-Backbone interact. energy: -0.030 local terms energy: -51.987278 where: bonds (distance) C4'-P energy: -11.938 bonds (distance) P-C4' energy: -9.348 flat angles C4'-P-C4' energy: -13.564 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -7.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -83.725048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.725048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.725048 (E_RNA) where: Base-Base interactions energy: -34.657 where: short stacking energy: -34.657 Base-Backbone interact. energy: -0.005 local terms energy: -49.063100 where: bonds (distance) C4'-P energy: -11.657 bonds (distance) P-C4' energy: -12.393 flat angles C4'-P-C4' energy: -12.592 flat angles P-C4'-P energy: -7.407 tors. eta vs tors. theta energy: -5.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -78.752555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.752555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.752555 (E_RNA) where: Base-Base interactions energy: -1.685 where: short stacking energy: -1.685 Base-Backbone interact. energy: -0.000 local terms energy: -77.067151 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -4.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -168.718152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.718152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.718152 (E_RNA) where: Base-Base interactions energy: -97.856 where: short stacking energy: -64.485 Base-Backbone interact. energy: -0.435 local terms energy: -70.426553 where: bonds (distance) C4'-P energy: -12.969 bonds (distance) P-C4' energy: -15.619 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -14.323 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: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -115.334286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.334286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.334286 (E_RNA) where: Base-Base interactions energy: -49.693 where: short stacking energy: -49.693 Base-Backbone interact. energy: -0.026 local terms energy: -65.615293 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -14.435 flat angles C4'-P-C4' energy: -13.859 flat angles P-C4'-P energy: -11.186 tors. eta vs tors. theta energy: -9.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -130.758565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.758565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.758565 (E_RNA) where: Base-Base interactions energy: -71.246 where: short stacking energy: -52.443 Base-Backbone interact. energy: -0.035 local terms energy: -59.476850 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -13.795 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -9.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -167.428151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.428151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.428151 (E_RNA) where: Base-Base interactions energy: -102.800 where: short stacking energy: -57.862 Base-Backbone interact. energy: -0.114 local terms energy: -64.513678 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -11.559 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -14.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -124.249926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.249926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.249926 (E_RNA) where: Base-Base interactions energy: -73.899 where: short stacking energy: -38.449 Base-Backbone interact. energy: -0.499 local terms energy: -49.851997 where: bonds (distance) C4'-P energy: -14.037 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -11.492 flat angles P-C4'-P energy: -3.643 tors. eta vs tors. theta energy: -4.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -101.334639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.334639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.334639 (E_RNA) where: Base-Base interactions energy: -40.515 where: short stacking energy: -36.792 Base-Backbone interact. energy: -0.448 local terms energy: -60.372406 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -15.530 flat angles P-C4'-P energy: -6.924 tors. eta vs tors. theta energy: -9.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -113.002295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.002295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.002295 (E_RNA) where: Base-Base interactions energy: -62.856 where: short stacking energy: -51.303 Base-Backbone interact. energy: -0.150 local terms energy: -49.996739 where: bonds (distance) C4'-P energy: -10.853 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -8.743 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: -6.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -101.081503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.081503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.081503 (E_RNA) where: Base-Base interactions energy: -41.733 where: short stacking energy: -40.174 Base-Backbone interact. energy: -0.738 local terms energy: -58.610590 where: bonds (distance) C4'-P energy: -12.531 bonds (distance) P-C4' energy: -13.596 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -7.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -75.474540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.474540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.474540 (E_RNA) where: Base-Base interactions energy: -33.195 where: short stacking energy: -29.103 Base-Backbone interact. energy: 0.051 local terms energy: -42.330695 where: bonds (distance) C4'-P energy: -9.206 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -9.603 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: 0.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -75.726878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.726878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.726878 (E_RNA) where: Base-Base interactions energy: -28.122 where: short stacking energy: -26.516 Base-Backbone interact. energy: -0.130 local terms energy: -47.474288 where: bonds (distance) C4'-P energy: -10.986 bonds (distance) P-C4' energy: -13.346 flat angles C4'-P-C4' energy: -12.256 flat angles P-C4'-P energy: -10.062 tors. eta vs tors. theta energy: -0.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -150.032373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.032373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.032373 (E_RNA) where: Base-Base interactions energy: -72.165 where: short stacking energy: -72.165 Base-Backbone interact. energy: -0.062 local terms energy: -77.805192 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -15.169 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -19.695 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: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -158.335452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.335452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.335452 (E_RNA) where: Base-Base interactions energy: -91.779 where: short stacking energy: -54.748 Base-Backbone interact. energy: -0.087 local terms energy: -66.469511 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -12.774 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -13.640 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: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -183.325726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.325726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.325726 (E_RNA) where: Base-Base interactions energy: -110.250 where: short stacking energy: -65.242 Base-Backbone interact. energy: -0.042 local terms energy: -73.033788 where: bonds (distance) C4'-P energy: -13.895 bonds (distance) P-C4' energy: -13.539 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -19.622 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: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -114.333837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.333837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.333837 (E_RNA) where: Base-Base interactions energy: -58.519 where: short stacking energy: -40.612 Base-Backbone interact. energy: -0.266 local terms energy: -55.548828 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -11.710 flat angles C4'-P-C4' energy: -14.945 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: -6.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -135.625769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.625769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.625769 (E_RNA) where: Base-Base interactions energy: -77.281 where: short stacking energy: -46.420 Base-Backbone interact. energy: -0.559 local terms energy: -57.786372 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -13.879 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -6.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -95.945623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.945623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.945623 (E_RNA) where: Base-Base interactions energy: -47.539 where: short stacking energy: -26.497 Base-Backbone interact. energy: 0.038 local terms energy: -48.445045 where: bonds (distance) C4'-P energy: -13.765 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -6.964 tors. eta vs tors. theta energy: 3.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -81.515974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.515974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.515974 (E_RNA) where: Base-Base interactions energy: -31.485 where: short stacking energy: -31.485 Base-Backbone interact. energy: -0.007 local terms energy: -50.023770 where: bonds (distance) C4'-P energy: -11.341 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -12.642 flat angles P-C4'-P energy: -9.029 tors. eta vs tors. theta energy: -3.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -93.360818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.360818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.360818 (E_RNA) where: Base-Base interactions energy: -45.465 where: short stacking energy: -34.014 Base-Backbone interact. energy: -0.507 local terms energy: -47.388415 where: bonds (distance) C4'-P energy: -9.391 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -11.036 flat angles P-C4'-P energy: -4.560 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: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -82.189094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.189094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.189094 (E_RNA) where: Base-Base interactions energy: -34.443 where: short stacking energy: -29.458 Base-Backbone interact. energy: 0.657 local terms energy: -48.402818 where: bonds (distance) C4'-P energy: -11.361 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -11.461 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -1.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -86.592954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.592954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.592954 (E_RNA) where: Base-Base interactions energy: -35.397 where: short stacking energy: -23.750 Base-Backbone interact. energy: 0.002 local terms energy: -51.197793 where: bonds (distance) C4'-P energy: -9.532 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -1.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -161.668435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.668435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.668435 (E_RNA) where: Base-Base interactions energy: -92.825 where: short stacking energy: -63.069 Base-Backbone interact. energy: -0.093 local terms energy: -68.750059 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -15.415 flat angles C4'-P-C4' energy: -12.982 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -15.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -213.776881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.776881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.776881 (E_RNA) where: Base-Base interactions energy: -143.930 where: short stacking energy: -69.221 Base-Backbone interact. energy: -0.411 local terms energy: -69.435782 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -13.635 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -15.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -145.462355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.462355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.462355 (E_RNA) where: Base-Base interactions energy: -85.753 where: short stacking energy: -61.526 Base-Backbone interact. energy: -0.368 local terms energy: -59.341971 where: bonds (distance) C4'-P energy: -10.613 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -11.846 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -13.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -163.988702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.988702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.988702 (E_RNA) where: Base-Base interactions energy: -104.887 where: short stacking energy: -35.894 Base-Backbone interact. energy: 5.668 local terms energy: -64.769477 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -11.995 flat angles P-C4'-P energy: -8.136 tors. eta vs tors. theta energy: -12.209 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: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -125.733091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.733091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.733091 (E_RNA) where: Base-Base interactions energy: -67.462 where: short stacking energy: -43.326 Base-Backbone interact. energy: -0.018 local terms energy: -58.253088 where: bonds (distance) C4'-P energy: -11.028 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -14.311 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -5.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -104.176248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.176248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.176248 (E_RNA) where: Base-Base interactions energy: -44.640 where: short stacking energy: -35.384 Base-Backbone interact. energy: -0.041 local terms energy: -59.495509 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -8.397 tors. eta vs tors. theta energy: -5.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -102.272441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.272441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.272441 (E_RNA) where: Base-Base interactions energy: -47.831 where: short stacking energy: -38.342 Base-Backbone interact. energy: -0.214 local terms energy: -54.227846 where: bonds (distance) C4'-P energy: -11.435 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -12.873 flat angles P-C4'-P energy: -5.970 tors. eta vs tors. theta energy: -7.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -91.591227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.591227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.591227 (E_RNA) where: Base-Base interactions energy: -46.591 where: short stacking energy: -31.767 Base-Backbone interact. energy: -0.128 local terms energy: -44.871886 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -14.154 flat angles C4'-P-C4' energy: -12.359 flat angles P-C4'-P energy: -6.530 tors. eta vs tors. theta energy: 0.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -80.406144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.406144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.406144 (E_RNA) where: Base-Base interactions energy: -30.158 where: short stacking energy: -19.367 Base-Backbone interact. energy: -0.246 local terms energy: -50.002595 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -13.356 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -7.761 tors. eta vs tors. theta energy: 1.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -78.117896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.117896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.117896 (E_RNA) where: Base-Base interactions energy: -36.193 where: short stacking energy: -26.081 Base-Backbone interact. energy: -0.464 local terms energy: -41.461218 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -5.338 flat angles P-C4'-P energy: -3.764 tors. eta vs tors. theta energy: -1.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -219.918740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.918740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.918740 (E_RNA) where: Base-Base interactions energy: -143.180 where: short stacking energy: -70.832 Base-Backbone interact. energy: -0.258 local terms energy: -76.480601 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -14.016 tors. eta vs tors. theta energy: -18.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -161.029294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.029294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.029294 (E_RNA) where: Base-Base interactions energy: -89.860 where: short stacking energy: -67.183 Base-Backbone interact. energy: -0.018 local terms energy: -71.151673 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -14.095 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -11.427 tors. eta vs tors. theta energy: -13.197 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: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -180.138516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.138516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.138516 (E_RNA) where: Base-Base interactions energy: -122.933 where: short stacking energy: -49.187 Base-Backbone interact. energy: -0.811 local terms energy: -56.394665 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -8.814 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -6.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -135.487671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.487671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.487671 (E_RNA) where: Base-Base interactions energy: -66.153 where: short stacking energy: -44.079 Base-Backbone interact. energy: 0.520 local terms energy: -69.854100 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: -13.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -134.146636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.146636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.146636 (E_RNA) where: Base-Base interactions energy: -74.049 where: short stacking energy: -47.409 Base-Backbone interact. energy: -0.086 local terms energy: -60.011754 where: bonds (distance) C4'-P energy: -10.095 bonds (distance) P-C4' energy: -10.728 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -11.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -110.262864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.262864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.262864 (E_RNA) where: Base-Base interactions energy: -51.762 where: short stacking energy: -39.735 Base-Backbone interact. energy: 0.325 local terms energy: -58.826113 where: bonds (distance) C4'-P energy: -11.950 bonds (distance) P-C4' energy: -12.612 flat angles C4'-P-C4' energy: -14.212 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -11.384 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: 6 Temperature: 1.200000 Total energy: -108.241358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.241358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.241358 (E_RNA) where: Base-Base interactions energy: -51.092 where: short stacking energy: -28.348 Base-Backbone interact. energy: -0.168 local terms energy: -56.981173 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -12.508 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -2.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -93.764110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.764110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.764110 (E_RNA) where: Base-Base interactions energy: -45.702 where: short stacking energy: -31.354 Base-Backbone interact. energy: -0.128 local terms energy: -47.934476 where: bonds (distance) C4'-P energy: -7.615 bonds (distance) P-C4' energy: -12.931 flat angles C4'-P-C4' energy: -9.246 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -6.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -89.601425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.601425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.601425 (E_RNA) where: Base-Base interactions energy: -41.481 where: short stacking energy: -29.421 Base-Backbone interact. energy: 0.062 local terms energy: -48.182301 where: bonds (distance) C4'-P energy: -14.110 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -12.769 flat angles P-C4'-P energy: -8.213 tors. eta vs tors. theta energy: 1.871 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: 10, replica: 7 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -75.441927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.441927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.441927 (E_RNA) where: Base-Base interactions energy: -29.715 where: short stacking energy: -13.142 Base-Backbone interact. energy: -0.455 local terms energy: -45.271532 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -14.224 flat angles C4'-P-C4' energy: -12.331 flat angles P-C4'-P energy: -7.419 tors. eta vs tors. theta energy: 1.628 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: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -225.138678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.138678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.138678 (E_RNA) where: Base-Base interactions energy: -144.255 where: short stacking energy: -67.806 Base-Backbone interact. energy: -0.215 local terms energy: -80.668559 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -13.890 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -22.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -179.178248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.178248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.178248 (E_RNA) where: Base-Base interactions energy: -106.136 where: short stacking energy: -64.845 Base-Backbone interact. energy: -0.021 local terms energy: -73.020833 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -14.706 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -15.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -155.772715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.772715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.772715 (E_RNA) where: Base-Base interactions energy: -88.270 where: short stacking energy: -53.069 Base-Backbone interact. energy: -2.633 local terms energy: -64.870051 where: bonds (distance) C4'-P energy: -11.983 bonds (distance) P-C4' energy: -10.666 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -14.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -152.421664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.421664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.421664 (E_RNA) where: Base-Base interactions energy: -83.419 where: short stacking energy: -47.862 Base-Backbone interact. energy: -0.792 local terms energy: -68.210985 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: -12.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -108.549096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.549096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.549096 (E_RNA) where: Base-Base interactions energy: -42.759 where: short stacking energy: -42.759 Base-Backbone interact. energy: -0.042 local terms energy: -65.748224 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: -8.348 tors. eta vs tors. theta energy: -13.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -122.520144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.520144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.520144 (E_RNA) where: Base-Base interactions energy: -77.327 where: short stacking energy: -37.765 Base-Backbone interact. energy: -0.112 local terms energy: -45.081276 where: bonds (distance) C4'-P energy: -14.267 bonds (distance) P-C4' energy: -9.074 flat angles C4'-P-C4' energy: -12.013 flat angles P-C4'-P energy: -4.241 tors. eta vs tors. theta energy: -5.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -93.634329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.634329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.634329 (E_RNA) where: Base-Base interactions energy: -48.191 where: short stacking energy: -28.112 Base-Backbone interact. energy: -0.127 local terms energy: -45.316109 where: bonds (distance) C4'-P energy: -12.149 bonds (distance) P-C4' energy: -13.078 flat angles C4'-P-C4' energy: -12.630 flat angles P-C4'-P energy: -3.218 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: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -82.835321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.835321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.835321 (E_RNA) where: Base-Base interactions energy: -46.496 where: short stacking energy: -36.105 Base-Backbone interact. energy: -0.062 local terms energy: -36.277493 where: bonds (distance) C4'-P energy: -10.136 bonds (distance) P-C4' energy: -11.507 flat angles C4'-P-C4' energy: -8.725 flat angles P-C4'-P energy: -1.192 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: 7 Temperature: 1.300000 Total energy: -81.660734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.660734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.660734 (E_RNA) where: Base-Base interactions energy: -33.149 where: short stacking energy: -33.149 Base-Backbone interact. energy: 1.857 local terms energy: -50.368623 where: bonds (distance) C4'-P energy: -11.192 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -5.987 tors. eta vs tors. theta energy: -2.310 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: 7 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -87.616240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.616240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.616240 (E_RNA) where: Base-Base interactions energy: -37.289 where: short stacking energy: -19.307 Base-Backbone interact. energy: 0.885 local terms energy: -51.212345 where: bonds (distance) C4'-P energy: -11.075 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -10.205 flat angles P-C4'-P energy: -5.468 tors. eta vs tors. theta energy: -7.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -225.041856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.041856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.041856 (E_RNA) where: Base-Base interactions energy: -142.866 where: short stacking energy: -70.368 Base-Backbone interact. energy: -0.055 local terms energy: -82.120813 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -11.574 tors. eta vs tors. theta energy: -21.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -259.167985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.167985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.167985 (E_RNA) where: Base-Base interactions energy: -181.957 where: short stacking energy: -72.318 Base-Backbone interact. energy: -0.277 local terms energy: -76.933961 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -19.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -153.740834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.740834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.740834 (E_RNA) where: Base-Base interactions energy: -78.961 where: short stacking energy: -50.446 Base-Backbone interact. energy: -0.695 local terms energy: -74.084946 where: bonds (distance) C4'-P energy: -12.169 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -16.753 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: 8 Temperature: 1.050000 Total energy: -154.032564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.032564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.032564 (E_RNA) where: Base-Base interactions energy: -86.866 where: short stacking energy: -60.977 Base-Backbone interact. energy: -1.036 local terms energy: -66.131100 where: bonds (distance) C4'-P energy: -9.318 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -13.978 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: 1 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -116.277210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.277210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.277210 (E_RNA) where: Base-Base interactions energy: -69.287 where: short stacking energy: -38.054 Base-Backbone interact. energy: -0.042 local terms energy: -46.948851 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -11.045 flat angles C4'-P-C4' energy: -11.951 flat angles P-C4'-P energy: -6.735 tors. eta vs tors. theta energy: -4.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -121.268690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.268690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.268690 (E_RNA) where: Base-Base interactions energy: -67.088 where: short stacking energy: -29.723 Base-Backbone interact. energy: -0.276 local terms energy: -53.905358 where: bonds (distance) C4'-P energy: -11.628 bonds (distance) P-C4' energy: -14.725 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -9.336 tors. eta vs tors. theta energy: -2.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -85.457078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.457078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.457078 (E_RNA) where: Base-Base interactions energy: -38.900 where: short stacking energy: -24.999 Base-Backbone interact. energy: -0.347 local terms energy: -46.210703 where: bonds (distance) C4'-P energy: -14.905 bonds (distance) P-C4' energy: -12.924 flat angles C4'-P-C4' energy: -12.948 flat angles P-C4'-P energy: -5.246 tors. eta vs tors. theta energy: -0.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -89.435371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.435371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.435371 (E_RNA) where: Base-Base interactions energy: -35.194 where: short stacking energy: -35.194 Base-Backbone interact. energy: -0.089 local terms energy: -54.153098 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -11.448 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -6.375 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: 9, replica: 7 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -85.445790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.445790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.445790 (E_RNA) where: Base-Base interactions energy: -33.505 where: short stacking energy: -32.873 Base-Backbone interact. energy: -0.040 local terms energy: -51.901191 where: bonds (distance) C4'-P energy: -11.084 bonds (distance) P-C4' energy: -15.589 flat angles C4'-P-C4' energy: -9.752 flat angles P-C4'-P energy: -7.345 tors. eta vs tors. theta energy: -8.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -81.193150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.193150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.193150 (E_RNA) where: Base-Base interactions energy: -34.407 where: short stacking energy: -25.388 Base-Backbone interact. energy: -0.042 local terms energy: -46.744513 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -8.508 flat angles C4'-P-C4' energy: -10.636 flat angles P-C4'-P energy: -8.591 tors. eta vs tors. theta energy: -4.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -227.863139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.863139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.863139 (E_RNA) where: Base-Base interactions energy: -150.247 where: short stacking energy: -75.881 Base-Backbone interact. energy: 1.006 local terms energy: -78.622745 where: bonds (distance) C4'-P energy: -15.042 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -15.097 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -18.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -266.173288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.173288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.173288 (E_RNA) where: Base-Base interactions energy: -191.746 where: short stacking energy: -74.151 Base-Backbone interact. energy: -0.040 local terms energy: -74.386366 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -14.083 flat angles P-C4'-P energy: -5.435 tors. eta vs tors. theta energy: -22.663 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: 3 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -146.340743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.340743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.340743 (E_RNA) where: Base-Base interactions energy: -78.474 where: short stacking energy: -54.473 Base-Backbone interact. energy: -0.403 local terms energy: -67.464059 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -14.330 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -12.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -166.084092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.084092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.084092 (E_RNA) where: Base-Base interactions energy: -104.720 where: short stacking energy: -51.934 Base-Backbone interact. energy: 0.777 local terms energy: -62.141192 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -15.166 flat angles C4'-P-C4' energy: -8.098 flat angles P-C4'-P energy: -8.290 tors. eta vs tors. theta energy: -13.305 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: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -153.040279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.040279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.040279 (E_RNA) where: Base-Base interactions energy: -109.616 where: short stacking energy: -41.640 Base-Backbone interact. energy: -0.399 local terms energy: -43.025285 where: bonds (distance) C4'-P energy: -16.482 bonds (distance) P-C4' energy: -11.124 flat angles C4'-P-C4' energy: -5.222 flat angles P-C4'-P energy: -7.765 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: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -122.388074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.388074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.388074 (E_RNA) where: Base-Base interactions energy: -59.529 where: short stacking energy: -35.678 Base-Backbone interact. energy: -0.190 local terms energy: -62.669905 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -10.128 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -8.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -96.795649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.795649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.795649 (E_RNA) where: Base-Base interactions energy: -45.409 where: short stacking energy: -46.009 Base-Backbone interact. energy: -0.117 local terms energy: -51.269917 where: bonds (distance) C4'-P energy: -6.740 bonds (distance) P-C4' energy: -13.886 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -5.826 tors. eta vs tors. theta energy: -10.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -139.773682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.773682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.773682 (E_RNA) where: Base-Base interactions energy: -77.676 where: short stacking energy: -45.006 Base-Backbone interact. energy: -0.202 local terms energy: -61.896304 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -12.136 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -8.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -83.069956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.069956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.069956 (E_RNA) where: Base-Base interactions energy: -35.830 where: short stacking energy: -33.504 Base-Backbone interact. energy: -0.078 local terms energy: -47.162326 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -10.652 flat angles C4'-P-C4' energy: -12.930 flat angles P-C4'-P energy: -8.674 tors. eta vs tors. theta energy: -0.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -75.843614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.843614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.843614 (E_RNA) where: Base-Base interactions energy: -28.382 where: short stacking energy: -24.890 Base-Backbone interact. energy: -0.548 local terms energy: -46.913232 where: bonds (distance) C4'-P energy: -12.687 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -6.410 flat angles P-C4'-P energy: -8.805 tors. eta vs tors. theta energy: -2.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -264.733167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.733167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.733167 (E_RNA) where: Base-Base interactions energy: -188.606 where: short stacking energy: -76.972 Base-Backbone interact. energy: -0.604 local terms energy: -75.523271 where: bonds (distance) C4'-P energy: -12.136 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -13.101 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -21.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -225.121408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.121408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.121408 (E_RNA) where: Base-Base interactions energy: -147.592 where: short stacking energy: -70.941 Base-Backbone interact. energy: 1.941 local terms energy: -79.470657 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -18.365 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: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -148.546095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.546095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.546095 (E_RNA) where: Base-Base interactions energy: -79.504 where: short stacking energy: -48.968 Base-Backbone interact. energy: -0.052 local terms energy: -68.990051 where: bonds (distance) C4'-P energy: -11.573 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -11.918 tors. eta vs tors. theta energy: -13.174 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: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -138.895587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.895587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.895587 (E_RNA) where: Base-Base interactions energy: -72.453 where: short stacking energy: -49.039 Base-Backbone interact. energy: -0.009 local terms energy: -66.433702 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -12.757 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -7.835 tors. eta vs tors. theta energy: -13.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -158.863794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.863794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.863794 (E_RNA) where: Base-Base interactions energy: -96.331 where: short stacking energy: -46.183 Base-Backbone interact. energy: -0.192 local terms energy: -62.339975 where: bonds (distance) C4'-P energy: -16.699 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -8.389 tors. eta vs tors. theta energy: -7.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -121.201005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.201005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.201005 (E_RNA) where: Base-Base interactions energy: -69.343 where: short stacking energy: -38.411 Base-Backbone interact. energy: -0.179 local terms energy: -51.678820 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -11.838 flat angles P-C4'-P energy: -3.383 tors. eta vs tors. theta energy: -8.739 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: 7 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -148.240004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.240004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.240004 (E_RNA) where: Base-Base interactions energy: -93.553 where: short stacking energy: -48.565 Base-Backbone interact. energy: -0.402 local terms energy: -54.285162 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -13.104 flat angles C4'-P-C4' energy: -11.843 flat angles P-C4'-P energy: -8.331 tors. eta vs tors. theta energy: -6.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -123.006824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.006824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.006824 (E_RNA) where: Base-Base interactions energy: -72.554 where: short stacking energy: -32.858 Base-Backbone interact. energy: -0.975 local terms energy: -49.478350 where: bonds (distance) C4'-P energy: -12.637 bonds (distance) P-C4' energy: -11.887 flat angles C4'-P-C4' energy: -11.317 flat angles P-C4'-P energy: -6.064 tors. eta vs tors. theta energy: -7.575 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: 10 Temperature: 1.300000 Total energy: -82.815459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.815459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.815459 (E_RNA) where: Base-Base interactions energy: -34.300 where: short stacking energy: -34.300 Base-Backbone interact. energy: -0.026 local terms energy: -48.488531 where: bonds (distance) C4'-P energy: -3.843 bonds (distance) P-C4' energy: -12.160 flat angles C4'-P-C4' energy: -10.231 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -12.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -84.548246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.548246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.548246 (E_RNA) where: Base-Base interactions energy: -36.217 where: short stacking energy: -34.112 Base-Backbone interact. energy: -0.169 local terms energy: -48.162249 where: bonds (distance) C4'-P energy: -8.492 bonds (distance) P-C4' energy: -12.736 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -7.793 tors. eta vs tors. theta energy: -3.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -269.644153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.644153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.644153 (E_RNA) where: Base-Base interactions energy: -195.693 where: short stacking energy: -76.571 Base-Backbone interact. energy: -0.063 local terms energy: -73.887550 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -8.121 tors. eta vs tors. theta energy: -20.713 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: 4 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -226.561914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.561914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.561914 (E_RNA) where: Base-Base interactions energy: -152.336 where: short stacking energy: -72.298 Base-Backbone interact. energy: 0.842 local terms energy: -75.067318 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -18.784 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -17.204 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: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -157.098741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.098741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.098741 (E_RNA) where: Base-Base interactions energy: -95.114 where: short stacking energy: -52.967 Base-Backbone interact. energy: -0.122 local terms energy: -61.862468 where: bonds (distance) C4'-P energy: -11.365 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -13.340 flat angles P-C4'-P energy: -7.853 tors. eta vs tors. theta energy: -14.316 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: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -179.864164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.864164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.864164 (E_RNA) where: Base-Base interactions energy: -109.945 where: short stacking energy: -50.279 Base-Backbone interact. energy: 0.644 local terms energy: -70.563351 where: bonds (distance) C4'-P energy: -15.087 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -11.353 tors. eta vs tors. theta energy: -12.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -133.221505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.221505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.221505 (E_RNA) where: Base-Base interactions energy: -66.665 where: short stacking energy: -47.467 Base-Backbone interact. energy: -0.005 local terms energy: -66.551363 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -13.708 flat angles P-C4'-P energy: -5.726 tors. eta vs tors. theta energy: -15.888 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: 7 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -185.299061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.299061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.299061 (E_RNA) where: Base-Base interactions energy: -124.812 where: short stacking energy: -49.582 Base-Backbone interact. energy: -0.267 local terms energy: -60.220394 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -12.010 flat angles P-C4'-P energy: -8.152 tors. eta vs tors. theta energy: -10.843 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: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -90.810850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.810850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.810850 (E_RNA) where: Base-Base interactions energy: -38.168 where: short stacking energy: -24.101 Base-Backbone interact. energy: -0.223 local terms energy: -52.420625 where: bonds (distance) C4'-P energy: -9.508 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -2.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -146.196646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.196646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.196646 (E_RNA) where: Base-Base interactions energy: -79.099 where: short stacking energy: -44.531 Base-Backbone interact. energy: -0.311 local terms energy: -66.786095 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -12.481 flat angles P-C4'-P energy: -9.274 tors. eta vs tors. theta energy: -15.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -82.537335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.537335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.537335 (E_RNA) where: Base-Base interactions energy: -35.086 where: short stacking energy: -25.263 Base-Backbone interact. energy: -0.022 local terms energy: -47.429241 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -11.770 flat angles C4'-P-C4' energy: -11.239 flat angles P-C4'-P energy: -6.785 tors. eta vs tors. theta energy: -3.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -73.830447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.830447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.830447 (E_RNA) where: Base-Base interactions energy: -24.620 where: short stacking energy: -24.041 Base-Backbone interact. energy: -0.159 local terms energy: -49.051711 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -12.597 flat angles P-C4'-P energy: -5.391 tors. eta vs tors. theta energy: -2.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -265.971725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.971725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.971725 (E_RNA) where: Base-Base interactions energy: -188.844 where: short stacking energy: -76.651 Base-Backbone interact. energy: -0.400 local terms energy: -76.727540 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -14.290 flat angles P-C4'-P energy: -8.798 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: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -215.915701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.915701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.915701 (E_RNA) where: Base-Base interactions energy: -139.362 where: short stacking energy: -67.488 Base-Backbone interact. energy: -0.129 local terms energy: -76.424417 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -16.693 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: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -184.059025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.059025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.059025 (E_RNA) where: Base-Base interactions energy: -113.545 where: short stacking energy: -61.546 Base-Backbone interact. energy: -0.104 local terms energy: -70.409768 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -14.663 flat angles P-C4'-P energy: -12.800 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: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -171.914028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.914028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.914028 (E_RNA) where: Base-Base interactions energy: -107.646 where: short stacking energy: -54.988 Base-Backbone interact. energy: -0.374 local terms energy: -63.894327 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -10.052 flat angles C4'-P-C4' energy: -15.885 flat angles P-C4'-P energy: -7.355 tors. eta vs tors. theta energy: -15.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -183.951752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.951752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.951752 (E_RNA) where: Base-Base interactions energy: -125.826 where: short stacking energy: -54.872 Base-Backbone interact. energy: -0.193 local terms energy: -57.932832 where: bonds (distance) C4'-P energy: -10.596 bonds (distance) P-C4' energy: -12.569 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -9.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -142.694433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.694433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.694433 (E_RNA) where: Base-Base interactions energy: -88.690 where: short stacking energy: -47.842 Base-Backbone interact. energy: -0.092 local terms energy: -53.912466 where: bonds (distance) C4'-P energy: -12.103 bonds (distance) P-C4' energy: -12.284 flat angles C4'-P-C4' energy: -14.248 flat angles P-C4'-P energy: -6.769 tors. eta vs tors. theta energy: -8.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -170.006200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.006200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.006200 (E_RNA) where: Base-Base interactions energy: -100.840 where: short stacking energy: -51.755 Base-Backbone interact. energy: -0.036 local terms energy: -69.129990 where: bonds (distance) C4'-P energy: -13.582 bonds (distance) P-C4' energy: -14.293 flat angles C4'-P-C4' energy: -16.192 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: -16.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -96.694318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.694318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.694318 (E_RNA) where: Base-Base interactions energy: -47.920 where: short stacking energy: -43.233 Base-Backbone interact. energy: -0.329 local terms energy: -48.445271 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -11.746 flat angles C4'-P-C4' energy: -7.841 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: -4.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -89.873057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.873057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.873057 (E_RNA) where: Base-Base interactions energy: -53.246 where: short stacking energy: -24.155 Base-Backbone interact. energy: 0.947 local terms energy: -37.574521 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -10.679 flat angles C4'-P-C4' energy: -9.095 flat angles P-C4'-P energy: -5.298 tors. eta vs tors. theta energy: -0.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -74.928900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.928900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.928900 (E_RNA) where: Base-Base interactions energy: -35.855 where: short stacking energy: -17.364 Base-Backbone interact. energy: -0.164 local terms energy: -38.909480 where: bonds (distance) C4'-P energy: -13.196 bonds (distance) P-C4' energy: -9.338 flat angles C4'-P-C4' energy: -11.683 flat angles P-C4'-P energy: -6.632 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: 5 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -264.380144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.380144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.380144 (E_RNA) where: Base-Base interactions energy: -185.740 where: short stacking energy: -77.112 Base-Backbone interact. energy: -0.083 local terms energy: -78.557607 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -20.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -221.450259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.450259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.450259 (E_RNA) where: Base-Base interactions energy: -150.100 where: short stacking energy: -71.346 Base-Backbone interact. energy: -0.102 local terms energy: -71.248564 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -12.873 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -16.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -184.629378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.629378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.629378 (E_RNA) where: Base-Base interactions energy: -113.873 where: short stacking energy: -59.533 Base-Backbone interact. energy: -0.216 local terms energy: -70.539681 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -13.574 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -12.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -157.461733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.461733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.461733 (E_RNA) where: Base-Base interactions energy: -98.199 where: short stacking energy: -53.820 Base-Backbone interact. energy: -0.196 local terms energy: -59.066803 where: bonds (distance) C4'-P energy: -11.038 bonds (distance) P-C4' energy: -13.695 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -11.602 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: 2 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -140.390739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.390739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.390739 (E_RNA) where: Base-Base interactions energy: -87.114 where: short stacking energy: -39.501 Base-Backbone interact. energy: -0.231 local terms energy: -53.045823 where: bonds (distance) C4'-P energy: -14.255 bonds (distance) P-C4' energy: -9.291 flat angles C4'-P-C4' energy: -13.329 flat angles P-C4'-P energy: -7.888 tors. eta vs tors. theta energy: -8.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -157.250989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.250989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.250989 (E_RNA) where: Base-Base interactions energy: -105.413 where: short stacking energy: -46.838 Base-Backbone interact. energy: -0.477 local terms energy: -51.361629 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -12.088 flat angles C4'-P-C4' energy: -9.281 flat angles P-C4'-P energy: -7.365 tors. eta vs tors. theta energy: -6.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -160.379289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.379289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.379289 (E_RNA) where: Base-Base interactions energy: -101.862 where: short stacking energy: -46.299 Base-Backbone interact. energy: -0.046 local terms energy: -58.471736 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -8.878 flat angles P-C4'-P energy: -7.060 tors. eta vs tors. theta energy: -13.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -83.155591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.155591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.155591 (E_RNA) where: Base-Base interactions energy: -28.032 where: short stacking energy: -28.032 Base-Backbone interact. energy: -0.076 local terms energy: -55.047354 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -13.505 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -11.612 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: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -87.357395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.357395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.357395 (E_RNA) where: Base-Base interactions energy: -35.300 where: short stacking energy: -34.429 Base-Backbone interact. energy: -0.133 local terms energy: -51.925165 where: bonds (distance) C4'-P energy: -9.678 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -14.597 flat angles P-C4'-P energy: -6.739 tors. eta vs tors. theta energy: -5.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -71.191358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.191358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.191358 (E_RNA) where: Base-Base interactions energy: -24.192 where: short stacking energy: -18.954 Base-Backbone interact. energy: -0.243 local terms energy: -46.756336 where: bonds (distance) C4'-P energy: -12.559 bonds (distance) P-C4' energy: -16.622 flat angles C4'-P-C4' energy: -9.459 flat angles P-C4'-P energy: -6.603 tors. eta vs tors. theta energy: -1.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -265.259042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.259042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.259042 (E_RNA) where: Base-Base interactions energy: -186.651 where: short stacking energy: -75.599 Base-Backbone interact. energy: -0.296 local terms energy: -78.311912 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -14.948 flat angles C4'-P-C4' energy: -14.557 flat angles P-C4'-P energy: -12.880 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: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -219.880261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.880261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.880261 (E_RNA) where: Base-Base interactions energy: -151.755 where: short stacking energy: -71.994 Base-Backbone interact. energy: -0.795 local terms energy: -67.330060 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -11.925 flat angles C4'-P-C4' energy: -14.184 flat angles P-C4'-P energy: -11.115 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: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -191.790022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.790022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.790022 (E_RNA) where: Base-Base interactions energy: -116.310 where: short stacking energy: -55.077 Base-Backbone interact. energy: 0.648 local terms energy: -76.128403 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: -15.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -162.717987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.717987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.717987 (E_RNA) where: Base-Base interactions energy: -100.296 where: short stacking energy: -57.088 Base-Backbone interact. energy: -0.216 local terms energy: -62.206504 where: bonds (distance) C4'-P energy: -12.947 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -13.154 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -8.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -162.932842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.932842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.932842 (E_RNA) where: Base-Base interactions energy: -96.051 where: short stacking energy: -55.646 Base-Backbone interact. energy: 0.549 local terms energy: -67.430907 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -12.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -156.614160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.614160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.614160 (E_RNA) where: Base-Base interactions energy: -92.416 where: short stacking energy: -55.775 Base-Backbone interact. energy: 1.424 local terms energy: -65.621861 where: bonds (distance) C4'-P energy: -11.759 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -13.819 flat angles P-C4'-P energy: -7.787 tors. eta vs tors. theta energy: -15.122 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: 14 Temperature: 1.200000 Total energy: -137.801051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.801051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.801051 (E_RNA) where: Base-Base interactions energy: -74.702 where: short stacking energy: -48.985 Base-Backbone interact. energy: -0.053 local terms energy: -63.046373 where: bonds (distance) C4'-P energy: -13.969 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -5.484 tors. eta vs tors. theta energy: -13.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -103.104709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.104709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.104709 (E_RNA) where: Base-Base interactions energy: -56.036 where: short stacking energy: -36.261 Base-Backbone interact. energy: 0.990 local terms energy: -48.059175 where: bonds (distance) C4'-P energy: -12.616 bonds (distance) P-C4' energy: -10.454 flat angles C4'-P-C4' energy: -14.361 flat angles P-C4'-P energy: -8.084 tors. eta vs tors. theta energy: -2.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -80.429586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.429586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.429586 (E_RNA) where: Base-Base interactions energy: -39.843 where: short stacking energy: -17.432 Base-Backbone interact. energy: -0.490 local terms energy: -40.096849 where: bonds (distance) C4'-P energy: -11.199 bonds (distance) P-C4' energy: -13.832 flat angles C4'-P-C4' energy: -9.863 flat angles P-C4'-P energy: -6.437 tors. eta vs tors. theta energy: 1.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -84.819365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.819365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.819365 (E_RNA) where: Base-Base interactions energy: -38.198 where: short stacking energy: -22.584 Base-Backbone interact. energy: 0.868 local terms energy: -47.489367 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -11.606 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: 3.527 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: 5 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -261.247866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.247866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.247866 (E_RNA) where: Base-Base interactions energy: -181.842 where: short stacking energy: -77.745 Base-Backbone interact. energy: -0.002 local terms energy: -79.403507 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -13.987 flat angles C4'-P-C4' energy: -14.822 flat angles P-C4'-P energy: -13.181 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: 2, replica: 4 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -220.793142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.793142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.793142 (E_RNA) where: Base-Base interactions energy: -148.360 where: short stacking energy: -64.537 Base-Backbone interact. energy: -0.272 local terms energy: -72.161019 where: bonds (distance) C4'-P energy: -13.491 bonds (distance) P-C4' energy: -14.382 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -14.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -182.839522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.839522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.839522 (E_RNA) where: Base-Base interactions energy: -110.525 where: short stacking energy: -49.933 Base-Backbone interact. energy: -1.421 local terms energy: -70.893901 where: bonds (distance) C4'-P energy: -13.333 bonds (distance) P-C4' energy: -15.499 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -11.366 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: 4, replica: 8 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -158.404299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.404299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.404299 (E_RNA) where: Base-Base interactions energy: -94.946 where: short stacking energy: -41.546 Base-Backbone interact. energy: 0.027 local terms energy: -63.485421 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: -5.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -168.602588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.602588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.602588 (E_RNA) where: Base-Base interactions energy: -109.394 where: short stacking energy: -52.128 Base-Backbone interact. energy: -0.464 local terms energy: -58.744941 where: bonds (distance) C4'-P energy: -7.686 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -9.083 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: 15 Temperature: 1.150000 Total energy: -136.801628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.801628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.801628 (E_RNA) where: Base-Base interactions energy: -82.323 where: short stacking energy: -44.490 Base-Backbone interact. energy: -0.302 local terms energy: -54.176847 where: bonds (distance) C4'-P energy: -11.619 bonds (distance) P-C4' energy: -14.850 flat angles C4'-P-C4' energy: -13.535 flat angles P-C4'-P energy: -5.975 tors. eta vs tors. theta energy: -8.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -101.396673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.396673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.396673 (E_RNA) where: Base-Base interactions energy: -49.635 where: short stacking energy: -37.439 Base-Backbone interact. energy: -0.026 local terms energy: -51.735539 where: bonds (distance) C4'-P energy: -7.925 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -3.946 tors. eta vs tors. theta energy: -9.434 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: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -83.783689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.783689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.783689 (E_RNA) where: Base-Base interactions energy: -26.996 where: short stacking energy: -26.996 Base-Backbone interact. energy: -0.169 local terms energy: -56.618638 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -16.902 flat angles P-C4'-P energy: -8.833 tors. eta vs tors. theta energy: -1.602 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: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -94.791196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.791196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.791196 (E_RNA) where: Base-Base interactions energy: -44.619 where: short stacking energy: -27.365 Base-Backbone interact. energy: -0.330 local terms energy: -49.842341 where: bonds (distance) C4'-P energy: -8.811 bonds (distance) P-C4' energy: -14.795 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -7.699 tors. eta vs tors. theta energy: -0.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -82.204839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.204839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.204839 (E_RNA) where: Base-Base interactions energy: -25.948 where: short stacking energy: -22.735 Base-Backbone interact. energy: -0.051 local terms energy: -56.206472 where: bonds (distance) C4'-P energy: -12.052 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -8.071 tors. eta vs tors. theta energy: -4.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -265.347724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.347724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.347724 (E_RNA) where: Base-Base interactions energy: -186.419 where: short stacking energy: -73.413 Base-Backbone interact. energy: -0.453 local terms energy: -78.475383 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -13.233 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -18.870 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: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -217.463618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.463618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.463618 (E_RNA) where: Base-Base interactions energy: -146.021 where: short stacking energy: -67.210 Base-Backbone interact. energy: -0.992 local terms energy: -70.450934 where: bonds (distance) C4'-P energy: -12.401 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -13.098 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -14.064 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: 1 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -182.742994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.742994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.742994 (E_RNA) where: Base-Base interactions energy: -111.648 where: short stacking energy: -65.397 Base-Backbone interact. energy: -0.235 local terms energy: -70.859344 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -16.047 flat angles C4'-P-C4' energy: -13.941 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -15.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -161.285078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.285078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.285078 (E_RNA) where: Base-Base interactions energy: -95.742 where: short stacking energy: -54.616 Base-Backbone interact. energy: -0.465 local terms energy: -65.078805 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -12.597 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -9.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -147.984779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.984779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.984779 (E_RNA) where: Base-Base interactions energy: -85.923 where: short stacking energy: -47.845 Base-Backbone interact. energy: -1.050 local terms energy: -61.012042 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -13.766 flat angles C4'-P-C4' energy: -9.841 flat angles P-C4'-P energy: -11.328 tors. eta vs tors. theta energy: -12.239 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: 16 Temperature: 1.150000 Total energy: -166.214836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.214836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.214836 (E_RNA) where: Base-Base interactions energy: -105.900 where: short stacking energy: -50.030 Base-Backbone interact. energy: -1.038 local terms energy: -59.277616 where: bonds (distance) C4'-P energy: -6.244 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -6.162 tors. eta vs tors. theta energy: -15.646 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: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -87.449374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.449374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.449374 (E_RNA) where: Base-Base interactions energy: -35.086 where: short stacking energy: -29.546 Base-Backbone interact. energy: 0.118 local terms energy: -52.480760 where: bonds (distance) C4'-P energy: -11.715 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -9.272 flat angles P-C4'-P energy: -8.813 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: 8, replica: 3 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -89.710298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.710298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.710298 (E_RNA) where: Base-Base interactions energy: -35.655 where: short stacking energy: -29.797 Base-Backbone interact. energy: -0.094 local terms energy: -53.960876 where: bonds (distance) C4'-P energy: -10.464 bonds (distance) P-C4' energy: -8.856 flat angles C4'-P-C4' energy: -13.473 flat angles P-C4'-P energy: -13.924 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: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -87.762009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.762009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.762009 (E_RNA) where: Base-Base interactions energy: -33.341 where: short stacking energy: -26.530 Base-Backbone interact. energy: -0.010 local terms energy: -54.410299 where: bonds (distance) C4'-P energy: -9.432 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -13.696 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -6.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -104.923971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.923971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.923971 (E_RNA) where: Base-Base interactions energy: -58.275 where: short stacking energy: -32.108 Base-Backbone interact. energy: -1.606 local terms energy: -45.043518 where: bonds (distance) C4'-P energy: -11.618 bonds (distance) P-C4' energy: -12.457 flat angles C4'-P-C4' energy: -12.313 flat angles P-C4'-P energy: -6.084 tors. eta vs tors. theta energy: -2.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -264.647103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.647103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.647103 (E_RNA) where: Base-Base interactions energy: -182.273 where: short stacking energy: -75.700 Base-Backbone interact. energy: -0.025 local terms energy: -82.349252 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -13.550 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: 2, replica: 4 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -217.175752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.175752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.175752 (E_RNA) where: Base-Base interactions energy: -143.267 where: short stacking energy: -66.094 Base-Backbone interact. energy: -0.113 local terms energy: -73.796100 where: bonds (distance) C4'-P energy: -11.705 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: -16.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -187.208555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.208555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.208555 (E_RNA) where: Base-Base interactions energy: -115.033 where: short stacking energy: -67.580 Base-Backbone interact. energy: -0.300 local terms energy: -71.875136 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -14.987 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -15.984 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: 8 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -187.231756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.231756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.231756 (E_RNA) where: Base-Base interactions energy: -119.262 where: short stacking energy: -53.288 Base-Backbone interact. energy: -0.362 local terms energy: -67.608040 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -13.491 flat angles P-C4'-P energy: -8.128 tors. eta vs tors. theta energy: -12.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -132.004618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.004618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.004618 (E_RNA) where: Base-Base interactions energy: -76.582 where: short stacking energy: -33.734 Base-Backbone interact. energy: -0.456 local terms energy: -54.966316 where: bonds (distance) C4'-P energy: -14.906 bonds (distance) P-C4' energy: -13.549 flat angles C4'-P-C4' energy: -12.957 flat angles P-C4'-P energy: -10.239 tors. eta vs tors. theta energy: -3.316 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: 6, replica: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -154.498406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.498406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.498406 (E_RNA) where: Base-Base interactions energy: -99.038 where: short stacking energy: -44.756 Base-Backbone interact. energy: -0.807 local terms energy: -54.653808 where: bonds (distance) C4'-P energy: -11.189 bonds (distance) P-C4' energy: -12.284 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -8.709 tors. eta vs tors. theta energy: -6.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -90.269671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.269671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.269671 (E_RNA) where: Base-Base interactions energy: -43.124 where: short stacking energy: -35.231 Base-Backbone interact. energy: -0.134 local terms energy: -47.011173 where: bonds (distance) C4'-P energy: -9.697 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -11.350 flat angles P-C4'-P energy: -4.484 tors. eta vs tors. theta energy: -2.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -82.805142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.805142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.805142 (E_RNA) where: Base-Base interactions energy: -41.251 where: short stacking energy: -25.976 Base-Backbone interact. energy: 3.815 local terms energy: -45.368454 where: bonds (distance) C4'-P energy: -13.491 bonds (distance) P-C4' energy: -11.787 flat angles C4'-P-C4' energy: -8.402 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: 0.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -108.349251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.349251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.349251 (E_RNA) where: Base-Base interactions energy: -53.739 where: short stacking energy: -32.145 Base-Backbone interact. energy: -0.016 local terms energy: -54.595014 where: bonds (distance) C4'-P energy: -14.669 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -9.612 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -4.857 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: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -77.803222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.803222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.803222 (E_RNA) where: Base-Base interactions energy: -34.036 where: short stacking energy: -21.206 Base-Backbone interact. energy: 0.399 local terms energy: -44.166488 where: bonds (distance) C4'-P energy: -8.003 bonds (distance) P-C4' energy: -15.566 flat angles C4'-P-C4' energy: -7.874 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -0.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -261.114980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.114980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.114980 (E_RNA) where: Base-Base interactions energy: -185.926 where: short stacking energy: -77.693 Base-Backbone interact. energy: -0.002 local terms energy: -75.187005 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -13.391 flat angles C4'-P-C4' energy: -13.451 flat angles P-C4'-P energy: -9.358 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: 2, replica: 4 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -224.957687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.957687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.957687 (E_RNA) where: Base-Base interactions energy: -146.820 where: short stacking energy: -72.485 Base-Backbone interact. energy: -0.065 local terms energy: -78.071911 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -15.841 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: 18 Temperature: 1.000000 Total energy: -195.494959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.494959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.494959 (E_RNA) where: Base-Base interactions energy: -126.663 where: short stacking energy: -52.819 Base-Backbone interact. energy: -0.624 local terms energy: -68.207929 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -15.605 flat angles P-C4'-P energy: -6.971 tors. eta vs tors. theta energy: -10.901 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: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -181.361063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.361063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.361063 (E_RNA) where: Base-Base interactions energy: -119.016 where: short stacking energy: -65.094 Base-Backbone interact. energy: -0.254 local terms energy: -62.090848 where: bonds (distance) C4'-P energy: -13.400 bonds (distance) P-C4' energy: -11.501 flat angles C4'-P-C4' energy: -8.777 flat angles P-C4'-P energy: -9.365 tors. eta vs tors. theta energy: -19.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -125.583593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.583593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.583593 (E_RNA) where: Base-Base interactions energy: -66.015 where: short stacking energy: -41.654 Base-Backbone interact. energy: -0.452 local terms energy: -59.116322 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -15.653 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -3.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -143.923506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.923506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.923506 (E_RNA) where: Base-Base interactions energy: -91.209 where: short stacking energy: -54.260 Base-Backbone interact. energy: -0.123 local terms energy: -52.592353 where: bonds (distance) C4'-P energy: -10.952 bonds (distance) P-C4' energy: -8.233 flat angles C4'-P-C4' energy: -11.164 flat angles P-C4'-P energy: -11.348 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: 7, replica: 10 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -93.798769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.798769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.798769 (E_RNA) where: Base-Base interactions energy: -42.521 where: short stacking energy: -30.381 Base-Backbone interact. energy: -0.177 local terms energy: -51.100878 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -13.404 flat angles C4'-P-C4' energy: -12.207 flat angles P-C4'-P energy: -6.895 tors. eta vs tors. theta energy: -4.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -100.848540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.848540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.848540 (E_RNA) where: Base-Base interactions energy: -51.549 where: short stacking energy: -37.356 Base-Backbone interact. energy: 0.687 local terms energy: -49.987415 where: bonds (distance) C4'-P energy: -13.741 bonds (distance) P-C4' energy: -11.274 flat angles C4'-P-C4' energy: -11.518 flat angles P-C4'-P energy: -7.461 tors. eta vs tors. theta energy: -5.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -91.085872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.085872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.085872 (E_RNA) where: Base-Base interactions energy: -50.216 where: short stacking energy: -35.761 Base-Backbone interact. energy: 0.860 local terms energy: -41.729556 where: bonds (distance) C4'-P energy: -8.709 bonds (distance) P-C4' energy: -11.066 flat angles C4'-P-C4' energy: -8.074 flat angles P-C4'-P energy: -12.323 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: 10, replica: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -84.293962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.293962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.293962 (E_RNA) where: Base-Base interactions energy: -37.950 where: short stacking energy: -23.228 Base-Backbone interact. energy: -0.258 local terms energy: -46.086398 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -10.325 flat angles C4'-P-C4' energy: -12.237 flat angles P-C4'-P energy: -6.040 tors. eta vs tors. theta energy: -1.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -262.743331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.743331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.743331 (E_RNA) where: Base-Base interactions energy: -187.231 where: short stacking energy: -71.036 Base-Backbone interact. energy: -0.009 local terms energy: -75.502775 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -13.155 flat angles P-C4'-P energy: -9.720 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: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -218.443434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.443434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.443434 (E_RNA) where: Base-Base interactions energy: -145.623 where: short stacking energy: -71.316 Base-Backbone interact. energy: 0.979 local terms energy: -73.799096 where: bonds (distance) C4'-P energy: -14.527 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -17.477 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -14.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -163.245356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.245356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.245356 (E_RNA) where: Base-Base interactions energy: -103.845 where: short stacking energy: -55.487 Base-Backbone interact. energy: -0.114 local terms energy: -59.286530 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -12.930 flat angles C4'-P-C4' energy: -13.228 flat angles P-C4'-P energy: -7.080 tors. eta vs tors. theta energy: -11.802 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: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -188.350838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.350838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.350838 (E_RNA) where: Base-Base interactions energy: -122.861 where: short stacking energy: -51.963 Base-Backbone interact. energy: -1.014 local terms energy: -64.476397 where: bonds (distance) C4'-P energy: -11.044 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: -14.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -165.457243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.457243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.457243 (E_RNA) where: Base-Base interactions energy: -101.059 where: short stacking energy: -50.757 Base-Backbone interact. energy: -0.133 local terms energy: -64.265518 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -15.417 flat angles C4'-P-C4' energy: -12.662 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -12.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -171.984833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.984833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.984833 (E_RNA) where: Base-Base interactions energy: -108.048 where: short stacking energy: -61.856 Base-Backbone interact. energy: -0.002 local terms energy: -63.934898 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -11.822 flat angles P-C4'-P energy: -5.555 tors. eta vs tors. theta energy: -15.231 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: 10 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -101.878726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.878726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.878726 (E_RNA) where: Base-Base interactions energy: -44.466 where: short stacking energy: -36.493 Base-Backbone interact. energy: -1.039 local terms energy: -56.373609 where: bonds (distance) C4'-P energy: -11.580 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -10.593 flat angles P-C4'-P energy: -5.305 tors. eta vs tors. theta energy: -10.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -93.685896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.685896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.685896 (E_RNA) where: Base-Base interactions energy: -40.128 where: short stacking energy: -36.156 Base-Backbone interact. energy: -0.051 local terms energy: -53.506657 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -6.441 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -10.831 tors. eta vs tors. theta energy: -6.165 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: 19 Temperature: 1.300000 Total energy: -89.924572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.924572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.924572 (E_RNA) where: Base-Base interactions energy: -37.740 where: short stacking energy: -37.740 Base-Backbone interact. energy: -0.130 local terms energy: -52.054711 where: bonds (distance) C4'-P energy: -10.997 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -9.977 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -7.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -92.996952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.996952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.996952 (E_RNA) where: Base-Base interactions energy: -47.511 where: short stacking energy: -22.088 Base-Backbone interact. energy: -0.189 local terms energy: -45.297404 where: bonds (distance) C4'-P energy: -7.250 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -12.818 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: 0.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -271.538626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.538626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.538626 (E_RNA) where: Base-Base interactions energy: -194.809 where: short stacking energy: -82.304 Base-Backbone interact. energy: -0.825 local terms energy: -75.904386 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -9.054 tors. eta vs tors. theta energy: -20.375 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: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -223.732455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.732455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.732455 (E_RNA) where: Base-Base interactions energy: -144.692 where: short stacking energy: -62.756 Base-Backbone interact. energy: -1.252 local terms energy: -77.788420 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: -18.237 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: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -190.809769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.809769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.809769 (E_RNA) where: Base-Base interactions energy: -122.811 where: short stacking energy: -62.194 Base-Backbone interact. energy: -2.771 local terms energy: -65.227871 where: bonds (distance) C4'-P energy: -13.739 bonds (distance) P-C4' energy: -14.016 flat angles C4'-P-C4' energy: -13.417 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -12.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -165.058801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.058801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.058801 (E_RNA) where: Base-Base interactions energy: -108.002 where: short stacking energy: -62.825 Base-Backbone interact. energy: -0.016 local terms energy: -57.041418 where: bonds (distance) C4'-P energy: -9.233 bonds (distance) P-C4' energy: -14.738 flat angles C4'-P-C4' energy: -13.041 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -10.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -168.757540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.757540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.757540 (E_RNA) where: Base-Base interactions energy: -100.494 where: short stacking energy: -49.082 Base-Backbone interact. energy: -0.246 local terms energy: -68.017570 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -12.437 flat angles C4'-P-C4' energy: -12.987 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -16.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -159.792455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.792455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.792455 (E_RNA) where: Base-Base interactions energy: -109.916 where: short stacking energy: -48.009 Base-Backbone interact. energy: -0.111 local terms energy: -49.765608 where: bonds (distance) C4'-P energy: -11.211 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -13.394 flat angles P-C4'-P energy: -3.118 tors. eta vs tors. theta energy: -6.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -149.929628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.929628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.929628 (E_RNA) where: Base-Base interactions energy: -84.827 where: short stacking energy: -42.376 Base-Backbone interact. energy: -0.309 local terms energy: -64.792948 where: bonds (distance) C4'-P energy: -13.504 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -16.133 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -9.068 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: 20 Temperature: 1.250000 Total energy: -92.363347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.363347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.363347 (E_RNA) where: Base-Base interactions energy: -43.354 where: short stacking energy: -37.990 Base-Backbone interact. energy: -0.117 local terms energy: -48.892996 where: bonds (distance) C4'-P energy: -7.294 bonds (distance) P-C4' energy: -11.111 flat angles C4'-P-C4' energy: -13.941 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -6.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -77.741336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.741336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.741336 (E_RNA) where: Base-Base interactions energy: -30.301 where: short stacking energy: -30.301 Base-Backbone interact. energy: -0.100 local terms energy: -47.340812 where: bonds (distance) C4'-P energy: -12.589 bonds (distance) P-C4' energy: -14.098 flat angles C4'-P-C4' energy: -8.040 flat angles P-C4'-P energy: -7.098 tors. eta vs tors. theta energy: -5.516 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: 20 Temperature: 1.350000 Total energy: -80.153097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.153097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.153097 (E_RNA) where: Base-Base interactions energy: -36.651 where: short stacking energy: -31.430 Base-Backbone interact. energy: -0.041 local terms energy: -43.460899 where: bonds (distance) C4'-P energy: -5.897 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -8.122 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: -6.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -266.521362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.521362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.521362 (E_RNA) where: Base-Base interactions energy: -181.974 where: short stacking energy: -76.090 Base-Backbone interact. energy: -0.001 local terms energy: -84.545528 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -15.550 flat angles C4'-P-C4' energy: -17.339 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -20.687 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: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -218.777172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.777172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.777172 (E_RNA) where: Base-Base interactions energy: -144.516 where: short stacking energy: -60.049 Base-Backbone interact. energy: -0.043 local terms energy: -74.218952 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -15.990 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -15.050 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: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -186.364076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.364076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.364076 (E_RNA) where: Base-Base interactions energy: -125.570 where: short stacking energy: -54.098 Base-Backbone interact. energy: -0.278 local terms energy: -60.515621 where: bonds (distance) C4'-P energy: -12.068 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -11.197 flat angles P-C4'-P energy: -9.476 tors. eta vs tors. theta energy: -11.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -161.849141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.849141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.849141 (E_RNA) where: Base-Base interactions energy: -97.124 where: short stacking energy: -57.882 Base-Backbone interact. energy: -0.009 local terms energy: -64.716352 where: bonds (distance) C4'-P energy: -13.347 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -14.026 flat angles P-C4'-P energy: -9.340 tors. eta vs tors. theta energy: -11.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -170.829612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.829612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.829612 (E_RNA) where: Base-Base interactions energy: -102.939 where: short stacking energy: -54.232 Base-Backbone interact. energy: 0.175 local terms energy: -68.065848 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -11.683 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -11.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -203.504395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.504395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.504395 (E_RNA) where: Base-Base interactions energy: -144.231 where: short stacking energy: -65.805 Base-Backbone interact. energy: -0.142 local terms energy: -59.131203 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -12.389 flat angles C4'-P-C4' energy: -11.103 flat angles P-C4'-P energy: -6.883 tors. eta vs tors. theta energy: -15.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -168.665574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.665574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.665574 (E_RNA) where: Base-Base interactions energy: -102.377 where: short stacking energy: -58.167 Base-Backbone interact. energy: -0.019 local terms energy: -66.268994 where: bonds (distance) C4'-P energy: -11.136 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -12.585 flat angles P-C4'-P energy: -7.527 tors. eta vs tors. theta energy: -18.220 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: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -86.753221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.753221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.753221 (E_RNA) where: Base-Base interactions energy: -36.091 where: short stacking energy: -36.191 Base-Backbone interact. energy: -0.177 local terms energy: -50.485229 where: bonds (distance) C4'-P energy: -11.021 bonds (distance) P-C4' energy: -11.295 flat angles C4'-P-C4' energy: -14.600 flat angles P-C4'-P energy: -5.869 tors. eta vs tors. theta energy: -7.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -91.838710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.838710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.838710 (E_RNA) where: Base-Base interactions energy: -45.026 where: short stacking energy: -25.995 Base-Backbone interact. energy: -0.125 local terms energy: -46.687899 where: bonds (distance) C4'-P energy: -12.015 bonds (distance) P-C4' energy: -14.087 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -6.517 tors. eta vs tors. theta energy: 0.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -80.860465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.860465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.860465 (E_RNA) where: Base-Base interactions energy: -32.626 where: short stacking energy: -23.905 Base-Backbone interact. energy: -0.101 local terms energy: -48.132936 where: bonds (distance) C4'-P energy: -10.692 bonds (distance) P-C4' energy: -13.781 flat angles C4'-P-C4' energy: -7.667 flat angles P-C4'-P energy: -7.009 tors. eta vs tors. theta energy: -8.983 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: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -261.643164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.643164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.643164 (E_RNA) where: Base-Base interactions energy: -180.561 where: short stacking energy: -79.092 Base-Backbone interact. energy: -0.001 local terms energy: -81.081584 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: -21.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -223.140562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.140562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.140562 (E_RNA) where: Base-Base interactions energy: -147.593 where: short stacking energy: -67.255 Base-Backbone interact. energy: -0.402 local terms energy: -75.145757 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -14.207 tors. eta vs tors. theta energy: -18.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -179.132593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.132593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.132593 (E_RNA) where: Base-Base interactions energy: -117.963 where: short stacking energy: -36.670 Base-Backbone interact. energy: -0.980 local terms energy: -60.189948 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -10.932 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -6.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -163.913600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.913600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.913600 (E_RNA) where: Base-Base interactions energy: -98.455 where: short stacking energy: -53.793 Base-Backbone interact. energy: -0.523 local terms energy: -64.935493 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -14.918 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -9.372 tors. eta vs tors. theta energy: -10.573 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: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -211.641846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.641846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.641846 (E_RNA) where: Base-Base interactions energy: -141.858 where: short stacking energy: -57.645 Base-Backbone interact. energy: -0.105 local terms energy: -69.678584 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -7.164 tors. eta vs tors. theta energy: -15.229 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: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -163.141765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.141765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.141765 (E_RNA) where: Base-Base interactions energy: -103.587 where: short stacking energy: -44.425 Base-Backbone interact. energy: -0.306 local terms energy: -59.249232 where: bonds (distance) C4'-P energy: -10.377 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -13.848 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -11.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -148.950832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.950832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.950832 (E_RNA) where: Base-Base interactions energy: -87.774 where: short stacking energy: -41.192 Base-Backbone interact. energy: -0.153 local terms energy: -61.023518 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -11.673 flat angles P-C4'-P energy: -8.965 tors. eta vs tors. theta energy: -8.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -84.185129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.185129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.185129 (E_RNA) where: Base-Base interactions energy: -30.288 where: short stacking energy: -30.009 Base-Backbone interact. energy: -0.275 local terms energy: -53.621934 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -10.394 flat angles C4'-P-C4' energy: -9.656 flat angles P-C4'-P energy: -8.167 tors. eta vs tors. theta energy: -9.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -74.528045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.528045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.528045 (E_RNA) where: Base-Base interactions energy: -37.639 where: short stacking energy: -28.508 Base-Backbone interact. energy: 0.133 local terms energy: -37.021545 where: bonds (distance) C4'-P energy: -12.104 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -4.081 flat angles P-C4'-P energy: -7.290 tors. eta vs tors. theta energy: 2.899 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: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -78.995232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.995232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.995232 (E_RNA) where: Base-Base interactions energy: -36.252 where: short stacking energy: -21.325 Base-Backbone interact. energy: -0.181 local terms energy: -42.562661 where: bonds (distance) C4'-P energy: -13.021 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -12.064 flat angles P-C4'-P energy: -6.367 tors. eta vs tors. theta energy: 4.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -263.900997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.900997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.900997 (E_RNA) where: Base-Base interactions energy: -186.824 where: short stacking energy: -73.541 Base-Backbone interact. energy: -0.206 local terms energy: -76.871543 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -15.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -225.524222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.524222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.524222 (E_RNA) where: Base-Base interactions energy: -145.967 where: short stacking energy: -65.825 Base-Backbone interact. energy: -2.199 local terms energy: -77.358444 where: bonds (distance) C4'-P energy: -12.997 bonds (distance) P-C4' energy: -12.981 flat angles C4'-P-C4' energy: -18.322 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -19.691 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: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -157.721154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.721154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.721154 (E_RNA) where: Base-Base interactions energy: -101.868 where: short stacking energy: -48.877 Base-Backbone interact. energy: -0.249 local terms energy: -55.603959 where: bonds (distance) C4'-P energy: -9.970 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -14.832 flat angles P-C4'-P energy: -5.844 tors. eta vs tors. theta energy: -10.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -248.641641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.641641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.641641 (E_RNA) where: Base-Base interactions energy: -178.019 where: short stacking energy: -71.916 Base-Backbone interact. energy: -0.015 local terms energy: -70.607197 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -13.990 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -17.284 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: 5, replica: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -175.159629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.159629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.159629 (E_RNA) where: Base-Base interactions energy: -108.241 where: short stacking energy: -57.170 Base-Backbone interact. energy: -0.041 local terms energy: -66.878198 where: bonds (distance) C4'-P energy: -10.021 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -15.905 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: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -153.183419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.183419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.183419 (E_RNA) where: Base-Base interactions energy: -92.703 where: short stacking energy: -48.169 Base-Backbone interact. energy: -0.096 local terms energy: -60.385278 where: bonds (distance) C4'-P energy: -11.974 bonds (distance) P-C4' energy: -16.555 flat angles C4'-P-C4' energy: -11.193 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -9.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -155.978937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.978937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.978937 (E_RNA) where: Base-Base interactions energy: -90.967 where: short stacking energy: -51.508 Base-Backbone interact. energy: -0.029 local terms energy: -64.983112 where: bonds (distance) C4'-P energy: -10.931 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -12.449 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: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -89.485313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.485313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.485313 (E_RNA) where: Base-Base interactions energy: -37.565 where: short stacking energy: -37.565 Base-Backbone interact. energy: 0.540 local terms energy: -52.460738 where: bonds (distance) C4'-P energy: -12.379 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -13.925 flat angles P-C4'-P energy: -9.616 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: 9, replica: 3 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -83.239648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.239648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.239648 (E_RNA) where: Base-Base interactions energy: -38.676 where: short stacking energy: -23.154 Base-Backbone interact. energy: -0.206 local terms energy: -44.358249 where: bonds (distance) C4'-P energy: -11.491 bonds (distance) P-C4' energy: -10.943 flat angles C4'-P-C4' energy: -10.383 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -3.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -78.294239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.294239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.294239 (E_RNA) where: Base-Base interactions energy: -23.379 where: short stacking energy: -22.922 Base-Backbone interact. energy: -0.318 local terms energy: -54.597270 where: bonds (distance) C4'-P energy: -13.773 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -2.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -264.377448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.377448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.377448 (E_RNA) where: Base-Base interactions energy: -194.619 where: short stacking energy: -69.824 Base-Backbone interact. energy: -0.023 local terms energy: -69.735587 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -13.577 flat angles P-C4'-P energy: -8.227 tors. eta vs tors. theta energy: -15.370 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: 24 Temperature: 0.950000 Total energy: -230.527650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.527650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.527650 (E_RNA) where: Base-Base interactions energy: -151.845 where: short stacking energy: -69.815 Base-Backbone interact. energy: -1.072 local terms energy: -77.610605 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -18.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -255.956010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.956010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.956010 (E_RNA) where: Base-Base interactions energy: -182.373 where: short stacking energy: -75.356 Base-Backbone interact. energy: -0.033 local terms energy: -73.550367 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -9.312 tors. eta vs tors. theta energy: -17.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -155.077618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.077618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.077618 (E_RNA) where: Base-Base interactions energy: -91.354 where: short stacking energy: -51.678 Base-Backbone interact. energy: -0.127 local terms energy: -63.596458 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -13.553 flat angles C4'-P-C4' energy: -13.284 flat angles P-C4'-P energy: -7.558 tors. eta vs tors. theta energy: -13.349 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: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -150.948598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.948598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.948598 (E_RNA) where: Base-Base interactions energy: -97.704 where: short stacking energy: -53.137 Base-Backbone interact. energy: -0.254 local terms energy: -52.990164 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -11.235 flat angles P-C4'-P energy: -5.436 tors. eta vs tors. theta energy: -4.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -166.345906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.345906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.345906 (E_RNA) where: Base-Base interactions energy: -106.177 where: short stacking energy: -51.611 Base-Backbone interact. energy: -0.190 local terms energy: -59.978539 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -10.962 flat angles C4'-P-C4' energy: -11.916 flat angles P-C4'-P energy: -8.769 tors. eta vs tors. theta energy: -11.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -142.489726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.489726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.489726 (E_RNA) where: Base-Base interactions energy: -77.951 where: short stacking energy: -44.189 Base-Backbone interact. energy: -0.115 local terms energy: -64.423698 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -11.527 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -8.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -110.556092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.556092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.556092 (E_RNA) where: Base-Base interactions energy: -52.597 where: short stacking energy: -40.770 Base-Backbone interact. energy: -0.859 local terms energy: -57.100066 where: bonds (distance) C4'-P energy: -11.763 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -9.949 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -8.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -93.063807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.063807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.063807 (E_RNA) where: Base-Base interactions energy: -49.862 where: short stacking energy: -27.401 Base-Backbone interact. energy: -0.502 local terms energy: -42.699413 where: bonds (distance) C4'-P energy: -11.142 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -10.921 flat angles P-C4'-P energy: -5.248 tors. eta vs tors. theta energy: -1.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -71.721672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.721672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.721672 (E_RNA) where: Base-Base interactions energy: -28.806 where: short stacking energy: -17.354 Base-Backbone interact. energy: -0.371 local terms energy: -42.544968 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -10.317 flat angles P-C4'-P energy: -5.553 tors. eta vs tors. theta energy: 1.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -265.948515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.948515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.948515 (E_RNA) where: Base-Base interactions energy: -195.718 where: short stacking energy: -70.218 Base-Backbone interact. energy: -0.185 local terms energy: -70.045809 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -18.032 flat angles C4'-P-C4' energy: -9.869 flat angles P-C4'-P energy: -8.155 tors. eta vs tors. theta energy: -18.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -255.052661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.052661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.052661 (E_RNA) where: Base-Base interactions energy: -179.350 where: short stacking energy: -77.827 Base-Backbone interact. energy: -0.008 local terms energy: -75.694464 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -6.634 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: 3, replica: 4 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -213.462098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.462098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.462098 (E_RNA) where: Base-Base interactions energy: -144.219 where: short stacking energy: -72.146 Base-Backbone interact. energy: -0.018 local terms energy: -69.224950 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -8.665 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -17.228 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: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -171.558209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.558209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.558209 (E_RNA) where: Base-Base interactions energy: -101.063 where: short stacking energy: -54.172 Base-Backbone interact. energy: -0.985 local terms energy: -69.509338 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -15.320 flat angles C4'-P-C4' energy: -15.092 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -13.005 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: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -145.190951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.190951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.190951 (E_RNA) where: Base-Base interactions energy: -85.192 where: short stacking energy: -41.638 Base-Backbone interact. energy: -0.055 local terms energy: -59.943848 where: bonds (distance) C4'-P energy: -12.054 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -15.134 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -7.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -150.421050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.421050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.421050 (E_RNA) where: Base-Base interactions energy: -86.397 where: short stacking energy: -51.784 Base-Backbone interact. energy: -0.021 local terms energy: -64.002609 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -12.273 flat angles P-C4'-P energy: -9.658 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: 7, replica: 7 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -161.867235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.867235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.867235 (E_RNA) where: Base-Base interactions energy: -109.038 where: short stacking energy: -45.639 Base-Backbone interact. energy: 1.612 local terms energy: -54.441647 where: bonds (distance) C4'-P energy: -10.185 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -13.136 flat angles P-C4'-P energy: -1.522 tors. eta vs tors. theta energy: -12.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -89.772964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.772964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.772964 (E_RNA) where: Base-Base interactions energy: -45.665 where: short stacking energy: -17.219 Base-Backbone interact. energy: -0.139 local terms energy: -43.969696 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -7.185 flat angles P-C4'-P energy: -5.674 tors. eta vs tors. theta energy: 1.498 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: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -83.918399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.918399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.918399 (E_RNA) where: Base-Base interactions energy: -40.143 where: short stacking energy: -23.661 Base-Backbone interact. energy: -0.210 local terms energy: -43.565414 where: bonds (distance) C4'-P energy: -9.951 bonds (distance) P-C4' energy: -14.810 flat angles C4'-P-C4' energy: -11.359 flat angles P-C4'-P energy: -7.120 tors. eta vs tors. theta energy: -0.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -80.877417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.877417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.877417 (E_RNA) where: Base-Base interactions energy: -31.828 where: short stacking energy: -31.828 Base-Backbone interact. energy: -0.192 local terms energy: -48.856803 where: bonds (distance) C4'-P energy: -12.240 bonds (distance) P-C4' energy: -14.761 flat angles C4'-P-C4' energy: -12.823 flat angles P-C4'-P energy: -3.009 tors. eta vs tors. theta energy: -6.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -264.053095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.053095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.053095 (E_RNA) where: Base-Base interactions energy: -187.339 where: short stacking energy: -79.091 Base-Backbone interact. energy: -0.127 local terms energy: -76.587302 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -14.619 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -21.170 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: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -260.611094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.611094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.611094 (E_RNA) where: Base-Base interactions energy: -190.583 where: short stacking energy: -70.535 Base-Backbone interact. energy: -0.086 local terms energy: -69.941821 where: bonds (distance) C4'-P energy: -11.312 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -17.200 flat angles P-C4'-P energy: -7.666 tors. eta vs tors. theta energy: -18.545 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: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -214.705646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.705646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.705646 (E_RNA) where: Base-Base interactions energy: -137.757 where: short stacking energy: -66.216 Base-Backbone interact. energy: -0.875 local terms energy: -76.074531 where: bonds (distance) C4'-P energy: -11.122 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -19.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -160.601459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.601459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.601459 (E_RNA) where: Base-Base interactions energy: -101.225 where: short stacking energy: -50.215 Base-Backbone interact. energy: -0.167 local terms energy: -59.210018 where: bonds (distance) C4'-P energy: -10.852 bonds (distance) P-C4' energy: -15.923 flat angles C4'-P-C4' energy: -14.172 flat angles P-C4'-P energy: -7.776 tors. eta vs tors. theta energy: -10.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -159.641151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.641151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.641151 (E_RNA) where: Base-Base interactions energy: -94.019 where: short stacking energy: -50.814 Base-Backbone interact. energy: -0.005 local terms energy: -65.616515 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -13.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -137.579497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.579497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.579497 (E_RNA) where: Base-Base interactions energy: -82.584 where: short stacking energy: -45.201 Base-Backbone interact. energy: -0.016 local terms energy: -54.979238 where: bonds (distance) C4'-P energy: -10.977 bonds (distance) P-C4' energy: -14.865 flat angles C4'-P-C4' energy: -14.160 flat angles P-C4'-P energy: -6.804 tors. eta vs tors. theta energy: -8.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -148.170658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.170658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.170658 (E_RNA) where: Base-Base interactions energy: -91.737 where: short stacking energy: -44.880 Base-Backbone interact. energy: -0.064 local terms energy: -56.369523 where: bonds (distance) C4'-P energy: -10.348 bonds (distance) P-C4' energy: -13.544 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -6.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -91.737205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.737205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.737205 (E_RNA) where: Base-Base interactions energy: -38.778 where: short stacking energy: -26.617 Base-Backbone interact. energy: -0.029 local terms energy: -52.930060 where: bonds (distance) C4'-P energy: -11.183 bonds (distance) P-C4' energy: -13.698 flat angles C4'-P-C4' energy: -13.127 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -2.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -90.204190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.204190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.204190 (E_RNA) where: Base-Base interactions energy: -46.176 where: short stacking energy: -20.633 Base-Backbone interact. energy: -0.225 local terms energy: -43.803220 where: bonds (distance) C4'-P energy: -11.812 bonds (distance) P-C4' energy: -12.101 flat angles C4'-P-C4' energy: -12.923 flat angles P-C4'-P energy: -8.032 tors. eta vs tors. theta energy: 1.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -81.160642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.160642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.160642 (E_RNA) where: Base-Base interactions energy: -27.913 where: short stacking energy: -21.072 Base-Backbone interact. energy: -0.220 local terms energy: -53.027754 where: bonds (distance) C4'-P energy: -13.610 bonds (distance) P-C4' energy: -12.074 flat angles C4'-P-C4' energy: -10.751 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: -4.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -277.945535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.945535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.945535 (E_RNA) where: Base-Base interactions energy: -200.856 where: short stacking energy: -79.543 Base-Backbone interact. energy: -0.040 local terms energy: -77.049584 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -13.801 flat angles P-C4'-P energy: -6.744 tors. eta vs tors. theta energy: -22.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -259.027214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.027214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.027214 (E_RNA) where: Base-Base interactions energy: -186.615 where: short stacking energy: -68.251 Base-Backbone interact. energy: -0.195 local terms energy: -72.216995 where: bonds (distance) C4'-P energy: -16.338 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -15.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -209.796754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.796754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.796754 (E_RNA) where: Base-Base interactions energy: -140.922 where: short stacking energy: -68.062 Base-Backbone interact. energy: -0.038 local terms energy: -68.836433 where: bonds (distance) C4'-P energy: -11.546 bonds (distance) P-C4' energy: -14.507 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -16.853 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: 27 Temperature: 1.050000 Total energy: -169.848156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.848156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.848156 (E_RNA) where: Base-Base interactions energy: -103.281 where: short stacking energy: -59.528 Base-Backbone interact. energy: -0.004 local terms energy: -66.562548 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -11.842 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: -15.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -169.163219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.163219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.163219 (E_RNA) where: Base-Base interactions energy: -107.690 where: short stacking energy: -62.560 Base-Backbone interact. energy: 1.193 local terms energy: -62.666313 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -14.824 flat angles C4'-P-C4' energy: -11.187 flat angles P-C4'-P energy: -7.525 tors. eta vs tors. theta energy: -16.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -154.501645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.501645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.501645 (E_RNA) where: Base-Base interactions energy: -102.784 where: short stacking energy: -43.363 Base-Backbone interact. energy: 1.405 local terms energy: -53.123440 where: bonds (distance) C4'-P energy: -10.890 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -13.237 flat angles P-C4'-P energy: -6.810 tors. eta vs tors. theta energy: -6.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -98.458324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.458324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.458324 (E_RNA) where: Base-Base interactions energy: -38.715 where: short stacking energy: -27.331 Base-Backbone interact. energy: -0.099 local terms energy: -59.644801 where: bonds (distance) C4'-P energy: -11.789 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -9.228 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -10.444 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: 8, replica: 3 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -82.098866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.098866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.098866 (E_RNA) where: Base-Base interactions energy: -38.346 where: short stacking energy: -21.101 Base-Backbone interact. energy: -0.230 local terms energy: -43.523689 where: bonds (distance) C4'-P energy: -10.777 bonds (distance) P-C4' energy: -12.676 flat angles C4'-P-C4' energy: -10.426 flat angles P-C4'-P energy: -8.832 tors. eta vs tors. theta energy: -0.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -83.150574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.150574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.150574 (E_RNA) where: Base-Base interactions energy: -35.915 where: short stacking energy: -27.376 Base-Backbone interact. energy: 0.571 local terms energy: -47.806194 where: bonds (distance) C4'-P energy: -12.074 bonds (distance) P-C4' energy: -11.491 flat angles C4'-P-C4' energy: -13.475 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -0.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -80.521894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.521894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.521894 (E_RNA) where: Base-Base interactions energy: -38.241 where: short stacking energy: -31.772 Base-Backbone interact. energy: -0.367 local terms energy: -41.913296 where: bonds (distance) C4'-P energy: -10.700 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -7.813 flat angles P-C4'-P energy: -9.579 tors. eta vs tors. theta energy: -0.011 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: 1, replica: 2 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -268.493851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.493851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.493851 (E_RNA) where: Base-Base interactions energy: -198.440 where: short stacking energy: -77.528 Base-Backbone interact. energy: 0.312 local terms energy: -70.365406 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -14.086 flat angles P-C4'-P energy: -4.915 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: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -252.618365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.618365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.618365 (E_RNA) where: Base-Base interactions energy: -179.167 where: short stacking energy: -63.891 Base-Backbone interact. energy: -0.241 local terms energy: -73.210747 where: bonds (distance) C4'-P energy: -13.824 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -13.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -206.046225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.046225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.046225 (E_RNA) where: Base-Base interactions energy: -135.611 where: short stacking energy: -58.533 Base-Backbone interact. energy: -0.687 local terms energy: -69.748293 where: bonds (distance) C4'-P energy: -14.753 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -10.640 tors. eta vs tors. theta energy: -12.376 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: 9 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -169.947468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.947468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.947468 (E_RNA) where: Base-Base interactions energy: -101.189 where: short stacking energy: -54.026 Base-Backbone interact. energy: -0.016 local terms energy: -68.742168 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -10.255 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -15.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -159.008505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.008505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.008505 (E_RNA) where: Base-Base interactions energy: -92.216 where: short stacking energy: -52.167 Base-Backbone interact. energy: -0.154 local terms energy: -66.638007 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -7.144 tors. eta vs tors. theta energy: -13.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -142.588248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.588248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.588248 (E_RNA) where: Base-Base interactions energy: -83.115 where: short stacking energy: -41.432 Base-Backbone interact. energy: 0.045 local terms energy: -59.518663 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -8.663 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -11.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -90.619641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.619641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.619641 (E_RNA) where: Base-Base interactions energy: -45.816 where: short stacking energy: -35.069 Base-Backbone interact. energy: -0.028 local terms energy: -44.775201 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -11.960 flat angles P-C4'-P energy: -6.420 tors. eta vs tors. theta energy: 1.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -83.564387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.564387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.564387 (E_RNA) where: Base-Base interactions energy: -37.458 where: short stacking energy: -27.433 Base-Backbone interact. energy: -0.932 local terms energy: -45.173981 where: bonds (distance) C4'-P energy: -8.475 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -11.404 flat angles P-C4'-P energy: -8.951 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: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -143.148688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.148688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.148688 (E_RNA) where: Base-Base interactions energy: -81.957 where: short stacking energy: -32.166 Base-Backbone interact. energy: 0.310 local terms energy: -61.502450 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -12.287 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -5.958 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: 10 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -76.121143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.121143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.121143 (E_RNA) where: Base-Base interactions energy: -32.141 where: short stacking energy: -32.241 Base-Backbone interact. energy: 0.609 local terms energy: -44.588979 where: bonds (distance) C4'-P energy: -7.099 bonds (distance) P-C4' energy: -6.789 flat angles C4'-P-C4' energy: -11.086 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -7.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -261.949308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.949308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.949308 (E_RNA) where: Base-Base interactions energy: -181.219 where: short stacking energy: -78.323 Base-Backbone interact. energy: -0.753 local terms energy: -79.977633 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -20.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -257.821184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.821184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.821184 (E_RNA) where: Base-Base interactions energy: -187.570 where: short stacking energy: -67.487 Base-Backbone interact. energy: -0.146 local terms energy: -70.105578 where: bonds (distance) C4'-P energy: -12.870 bonds (distance) P-C4' energy: -15.707 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -8.143 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: 3, replica: 4 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -204.748892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.748892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.748892 (E_RNA) where: Base-Base interactions energy: -130.513 where: short stacking energy: -55.186 Base-Backbone interact. energy: -0.660 local terms energy: -73.575911 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -14.928 flat angles C4'-P-C4' energy: -12.266 flat angles P-C4'-P energy: -12.425 tors. eta vs tors. theta energy: -15.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -166.541090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.541090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.541090 (E_RNA) where: Base-Base interactions energy: -93.552 where: short stacking energy: -54.310 Base-Backbone interact. energy: -0.051 local terms energy: -72.938085 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -14.679 flat angles C4'-P-C4' energy: -15.499 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: -16.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -158.189488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.189488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.189488 (E_RNA) where: Base-Base interactions energy: -91.057 where: short stacking energy: -48.362 Base-Backbone interact. energy: -0.198 local terms energy: -66.934956 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -12.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -153.530278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.530278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.530278 (E_RNA) where: Base-Base interactions energy: -88.108 where: short stacking energy: -46.918 Base-Backbone interact. energy: 0.208 local terms energy: -65.630062 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -8.898 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: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -97.095141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.095141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.095141 (E_RNA) where: Base-Base interactions energy: -40.679 where: short stacking energy: -40.679 Base-Backbone interact. energy: -0.066 local terms energy: -56.350422 where: bonds (distance) C4'-P energy: -9.731 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -7.833 tors. eta vs tors. theta energy: -7.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -156.227951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.227951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.227951 (E_RNA) where: Base-Base interactions energy: -103.957 where: short stacking energy: -51.811 Base-Backbone interact. energy: -0.374 local terms energy: -51.896926 where: bonds (distance) C4'-P energy: -11.254 bonds (distance) P-C4' energy: -11.920 flat angles C4'-P-C4' energy: -13.556 flat angles P-C4'-P energy: -9.411 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: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -82.624102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.624102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.624102 (E_RNA) where: Base-Base interactions energy: -33.140 where: short stacking energy: -23.881 Base-Backbone interact. energy: -0.118 local terms energy: -49.366471 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -12.350 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -3.698 tors. eta vs tors. theta energy: -3.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -86.569339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.569339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.569339 (E_RNA) where: Base-Base interactions energy: -29.298 where: short stacking energy: -29.298 Base-Backbone interact. energy: -0.079 local terms energy: -57.192276 where: bonds (distance) C4'-P energy: -9.206 bonds (distance) P-C4' energy: -14.427 flat angles C4'-P-C4' energy: -13.677 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -10.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -264.374211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.374211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.374211 (E_RNA) where: Base-Base interactions energy: -190.306 where: short stacking energy: -74.279 Base-Backbone interact. energy: -0.097 local terms energy: -73.971708 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -13.225 flat angles P-C4'-P energy: -9.392 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: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -262.657613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.657613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.657613 (E_RNA) where: Base-Base interactions energy: -188.545 where: short stacking energy: -70.729 Base-Backbone interact. energy: -0.557 local terms energy: -73.555009 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -11.704 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -16.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -173.461943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.461943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.461943 (E_RNA) where: Base-Base interactions energy: -104.208 where: short stacking energy: -59.306 Base-Backbone interact. energy: -1.185 local terms energy: -68.068577 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -12.778 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -14.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -197.603229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.603229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.603229 (E_RNA) where: Base-Base interactions energy: -128.039 where: short stacking energy: -57.374 Base-Backbone interact. energy: 0.091 local terms energy: -69.655258 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -7.028 tors. eta vs tors. theta energy: -14.759 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: 8 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -173.987057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.987057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.987057 (E_RNA) where: Base-Base interactions energy: -105.289 where: short stacking energy: -65.249 Base-Backbone interact. energy: -0.614 local terms energy: -68.084264 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -11.323 flat angles C4'-P-C4' energy: -15.513 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -16.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -152.212388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.212388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.212388 (E_RNA) where: Base-Base interactions energy: -93.868 where: short stacking energy: -50.676 Base-Backbone interact. energy: -0.026 local terms energy: -58.317610 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -12.385 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -8.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -201.834041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.834041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.834041 (E_RNA) where: Base-Base interactions energy: -129.785 where: short stacking energy: -55.628 Base-Backbone interact. energy: -0.000 local terms energy: -72.049232 where: bonds (distance) C4'-P energy: -10.840 bonds (distance) P-C4' energy: -13.533 flat angles C4'-P-C4' energy: -18.440 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -19.523 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: 3 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -82.399887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.399887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.399887 (E_RNA) where: Base-Base interactions energy: -36.375 where: short stacking energy: -34.023 Base-Backbone interact. energy: -0.011 local terms energy: -46.014536 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -14.046 flat angles C4'-P-C4' energy: -11.336 flat angles P-C4'-P energy: -4.718 tors. eta vs tors. theta energy: -0.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -76.295336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.295336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.295336 (E_RNA) where: Base-Base interactions energy: -29.012 where: short stacking energy: -29.012 Base-Backbone interact. energy: -0.168 local terms energy: -47.115072 where: bonds (distance) C4'-P energy: -10.633 bonds (distance) P-C4' energy: -12.855 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -6.129 tors. eta vs tors. theta energy: -0.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -74.504274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.504274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.504274 (E_RNA) where: Base-Base interactions energy: -24.367 where: short stacking energy: -19.832 Base-Backbone interact. energy: -0.304 local terms energy: -49.833417 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -9.345 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -1.305 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: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -266.389657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.389657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.389657 (E_RNA) where: Base-Base interactions energy: -186.983 where: short stacking energy: -76.086 Base-Backbone interact. energy: -0.083 local terms energy: -79.324283 where: bonds (distance) C4'-P energy: -15.308 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -16.525 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -20.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -260.392499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.392499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.392499 (E_RNA) where: Base-Base interactions energy: -184.106 where: short stacking energy: -69.172 Base-Backbone interact. energy: -0.522 local terms energy: -75.764308 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -17.432 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -9.971 tors. eta vs tors. theta energy: -19.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -178.483480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.483480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.483480 (E_RNA) where: Base-Base interactions energy: -107.010 where: short stacking energy: -64.637 Base-Backbone interact. energy: -0.003 local terms energy: -71.470197 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -11.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -190.342337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.342337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.342337 (E_RNA) where: Base-Base interactions energy: -126.110 where: short stacking energy: -56.868 Base-Backbone interact. energy: -0.102 local terms energy: -64.130436 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -12.064 flat angles C4'-P-C4' energy: -13.816 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -13.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -163.851878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.851878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.851878 (E_RNA) where: Base-Base interactions energy: -101.508 where: short stacking energy: -58.368 Base-Backbone interact. energy: 1.711 local terms energy: -64.054622 where: bonds (distance) C4'-P energy: -11.161 bonds (distance) P-C4' energy: -14.701 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: -14.427 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: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -230.956170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.956170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.956170 (E_RNA) where: Base-Base interactions energy: -166.321 where: short stacking energy: -65.830 Base-Backbone interact. energy: -0.063 local terms energy: -64.572608 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -7.306 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -16.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -150.586784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.586784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.586784 (E_RNA) where: Base-Base interactions energy: -87.733 where: short stacking energy: -49.849 Base-Backbone interact. energy: -0.002 local terms energy: -62.851546 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -12.501 flat angles C4'-P-C4' energy: -13.561 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -10.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -88.610180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.610180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.610180 (E_RNA) where: Base-Base interactions energy: -38.042 where: short stacking energy: -37.594 Base-Backbone interact. energy: -0.219 local terms energy: -50.348675 where: bonds (distance) C4'-P energy: -11.813 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -13.106 flat angles P-C4'-P energy: -9.581 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: 9, replica: 3 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -88.527340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.527340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.527340 (E_RNA) where: Base-Base interactions energy: -38.476 where: short stacking energy: -38.424 Base-Backbone interact. energy: -0.483 local terms energy: -49.568262 where: bonds (distance) C4'-P energy: -12.137 bonds (distance) P-C4' energy: -10.024 flat angles C4'-P-C4' energy: -11.913 flat angles P-C4'-P energy: -2.744 tors. eta vs tors. theta energy: -12.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -88.448506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.448506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.448506 (E_RNA) where: Base-Base interactions energy: -40.477 where: short stacking energy: -20.794 Base-Backbone interact. energy: 1.052 local terms energy: -49.022743 where: bonds (distance) C4'-P energy: -13.464 bonds (distance) P-C4' energy: -12.564 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -9.652 tors. eta vs tors. theta energy: 2.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -268.726977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.726977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.726977 (E_RNA) where: Base-Base interactions energy: -192.234 where: short stacking energy: -81.850 Base-Backbone interact. energy: -0.586 local terms energy: -75.906123 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -9.189 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: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -261.966207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.966207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.966207 (E_RNA) where: Base-Base interactions energy: -183.552 where: short stacking energy: -66.702 Base-Backbone interact. energy: -0.291 local terms energy: -78.123565 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -16.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -205.468083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.468083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.468083 (E_RNA) where: Base-Base interactions energy: -136.272 where: short stacking energy: -64.239 Base-Backbone interact. energy: -0.127 local terms energy: -69.068492 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -10.781 flat angles P-C4'-P energy: -12.685 tors. eta vs tors. theta energy: -14.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -176.899882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.899882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.899882 (E_RNA) where: Base-Base interactions energy: -109.252 where: short stacking energy: -49.054 Base-Backbone interact. energy: -0.321 local terms energy: -67.326441 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -13.414 flat angles P-C4'-P energy: -11.506 tors. eta vs tors. theta energy: -12.071 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: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -240.185418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.185418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.185418 (E_RNA) where: Base-Base interactions energy: -166.011 where: short stacking energy: -70.612 Base-Backbone interact. energy: 0.749 local terms energy: -74.923405 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -13.033 flat angles C4'-P-C4' energy: -15.410 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -19.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -148.200461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.200461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.200461 (E_RNA) where: Base-Base interactions energy: -91.965 where: short stacking energy: -48.671 Base-Backbone interact. energy: -1.509 local terms energy: -54.726447 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -11.672 flat angles C4'-P-C4' energy: -9.663 flat angles P-C4'-P energy: -6.949 tors. eta vs tors. theta energy: -10.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -146.524564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.524564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.524564 (E_RNA) where: Base-Base interactions energy: -87.626 where: short stacking energy: -50.961 Base-Backbone interact. energy: -0.115 local terms energy: -58.784234 where: bonds (distance) C4'-P energy: -11.784 bonds (distance) P-C4' energy: -13.258 flat angles C4'-P-C4' energy: -12.144 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: -13.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -82.537235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.537235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.537235 (E_RNA) where: Base-Base interactions energy: -31.813 where: short stacking energy: -31.813 Base-Backbone interact. energy: 0.970 local terms energy: -51.693508 where: bonds (distance) C4'-P energy: -9.739 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -11.703 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -4.402 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: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -104.114775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.114775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.114775 (E_RNA) where: Base-Base interactions energy: -47.626 where: short stacking energy: -47.626 Base-Backbone interact. energy: -0.185 local terms energy: -56.303795 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -9.473 flat angles P-C4'-P energy: -7.142 tors. eta vs tors. theta energy: -7.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -81.118514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.118514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.118514 (E_RNA) where: Base-Base interactions energy: -22.618 where: short stacking energy: -21.918 Base-Backbone interact. energy: -0.279 local terms energy: -58.221951 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -10.039 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -3.593 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: 2 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -270.409172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.409172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.409172 (E_RNA) where: Base-Base interactions energy: -197.599 where: short stacking energy: -79.872 Base-Backbone interact. energy: -0.019 local terms energy: -72.791752 where: bonds (distance) C4'-P energy: -12.857 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -14.411 flat angles P-C4'-P energy: -4.869 tors. eta vs tors. theta energy: -24.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -256.106563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.106563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.106563 (E_RNA) where: Base-Base interactions energy: -180.400 where: short stacking energy: -64.433 Base-Backbone interact. energy: -0.055 local terms energy: -75.651583 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: -15.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -211.498387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.498387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.498387 (E_RNA) where: Base-Base interactions energy: -139.082 where: short stacking energy: -66.409 Base-Backbone interact. energy: -0.127 local terms energy: -72.289769 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -7.443 tors. eta vs tors. theta energy: -18.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -263.676383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.676383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.676383 (E_RNA) where: Base-Base interactions energy: -194.004 where: short stacking energy: -67.104 Base-Backbone interact. energy: -0.507 local terms energy: -69.165676 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -11.643 flat angles C4'-P-C4' energy: -13.364 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -18.543 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: 7 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -173.022451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.022451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.022451 (E_RNA) where: Base-Base interactions energy: -102.618 where: short stacking energy: -41.856 Base-Backbone interact. energy: -0.660 local terms energy: -69.744419 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -10.695 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: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -151.582955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.582955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.582955 (E_RNA) where: Base-Base interactions energy: -87.704 where: short stacking energy: -46.765 Base-Backbone interact. energy: -0.027 local terms energy: -63.852031 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -13.738 flat angles C4'-P-C4' energy: -14.736 flat angles P-C4'-P energy: -7.779 tors. eta vs tors. theta energy: -14.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -155.627980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.627980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.627980 (E_RNA) where: Base-Base interactions energy: -101.526 where: short stacking energy: -56.950 Base-Backbone interact. energy: -0.148 local terms energy: -53.953511 where: bonds (distance) C4'-P energy: -12.610 bonds (distance) P-C4' energy: -13.766 flat angles C4'-P-C4' energy: -10.333 flat angles P-C4'-P energy: -7.964 tors. eta vs tors. theta energy: -9.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -93.612798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.612798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.612798 (E_RNA) where: Base-Base interactions energy: -36.644 where: short stacking energy: -31.748 Base-Backbone interact. energy: -0.037 local terms energy: -56.931533 where: bonds (distance) C4'-P energy: -9.869 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -15.740 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -6.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -87.191748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.191748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.191748 (E_RNA) where: Base-Base interactions energy: -34.675 where: short stacking energy: -34.675 Base-Backbone interact. energy: -0.258 local terms energy: -52.259213 where: bonds (distance) C4'-P energy: -12.582 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -10.021 flat angles P-C4'-P energy: -6.969 tors. eta vs tors. theta energy: -6.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -81.048855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.048855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.048855 (E_RNA) where: Base-Base interactions energy: -36.125 where: short stacking energy: -19.788 Base-Backbone interact. energy: 0.028 local terms energy: -44.952393 where: bonds (distance) C4'-P energy: -9.573 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -6.335 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: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -263.018074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.018074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.018074 (E_RNA) where: Base-Base interactions energy: -191.709 where: short stacking energy: -71.358 Base-Backbone interact. energy: -0.159 local terms energy: -71.150662 where: bonds (distance) C4'-P energy: -11.565 bonds (distance) P-C4' energy: -12.372 flat angles C4'-P-C4' energy: -18.602 flat angles P-C4'-P energy: -10.016 tors. eta vs tors. theta energy: -18.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -260.536794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.536794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.536794 (E_RNA) where: Base-Base interactions energy: -181.620 where: short stacking energy: -76.199 Base-Backbone interact. energy: -0.000 local terms energy: -78.916717 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -23.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -262.398455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.398455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.398455 (E_RNA) where: Base-Base interactions energy: -195.993 where: short stacking energy: -65.309 Base-Backbone interact. energy: -0.140 local terms energy: -66.265531 where: bonds (distance) C4'-P energy: -12.448 bonds (distance) P-C4' energy: -17.213 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -6.309 tors. eta vs tors. theta energy: -16.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -213.948929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.948929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.948929 (E_RNA) where: Base-Base interactions energy: -137.984 where: short stacking energy: -69.575 Base-Backbone interact. energy: -0.097 local terms energy: -75.868296 where: bonds (distance) C4'-P energy: -12.907 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -17.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -152.664099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.664099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.664099 (E_RNA) where: Base-Base interactions energy: -86.490 where: short stacking energy: -50.475 Base-Backbone interact. energy: -0.006 local terms energy: -66.167885 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -5.573 tors. eta vs tors. theta energy: -14.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -143.017888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.017888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.017888 (E_RNA) where: Base-Base interactions energy: -88.535 where: short stacking energy: -49.702 Base-Backbone interact. energy: -0.492 local terms energy: -53.990382 where: bonds (distance) C4'-P energy: -13.403 bonds (distance) P-C4' energy: -12.100 flat angles C4'-P-C4' energy: -11.439 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -6.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -146.251423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.251423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.251423 (E_RNA) where: Base-Base interactions energy: -89.494 where: short stacking energy: -46.563 Base-Backbone interact. energy: -0.002 local terms energy: -56.755300 where: bonds (distance) C4'-P energy: -10.252 bonds (distance) P-C4' energy: -12.545 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -7.346 tors. eta vs tors. theta energy: -9.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -103.077827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.077827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.077827 (E_RNA) where: Base-Base interactions energy: -46.509 where: short stacking energy: -28.785 Base-Backbone interact. energy: 1.255 local terms energy: -57.823364 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -15.478 flat angles C4'-P-C4' energy: -12.862 flat angles P-C4'-P energy: -9.046 tors. eta vs tors. theta energy: -5.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -80.533026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.533026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.533026 (E_RNA) where: Base-Base interactions energy: -26.552 where: short stacking energy: -25.551 Base-Backbone interact. energy: -0.125 local terms energy: -53.856087 where: bonds (distance) C4'-P energy: -12.691 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -13.455 flat angles P-C4'-P energy: -9.580 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: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -82.252446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.252446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.252446 (E_RNA) where: Base-Base interactions energy: -39.845 where: short stacking energy: -30.303 Base-Backbone interact. energy: 1.695 local terms energy: -44.101868 where: bonds (distance) C4'-P energy: -9.362 bonds (distance) P-C4' energy: -9.825 flat angles C4'-P-C4' energy: -10.654 flat angles P-C4'-P energy: -8.567 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: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -266.704758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.704758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.704758 (E_RNA) where: Base-Base interactions energy: -189.220 where: short stacking energy: -69.539 Base-Backbone interact. energy: -0.254 local terms energy: -77.230612 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -15.081 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: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -257.729443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.729443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.729443 (E_RNA) where: Base-Base interactions energy: -183.806 where: short stacking energy: -69.040 Base-Backbone interact. energy: -0.314 local terms energy: -73.609461 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -18.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -267.473808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.473808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.473808 (E_RNA) where: Base-Base interactions energy: -189.387 where: short stacking energy: -72.485 Base-Backbone interact. energy: -0.100 local terms energy: -77.987384 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -14.909 flat angles C4'-P-C4' energy: -14.637 flat angles P-C4'-P energy: -7.920 tors. eta vs tors. theta energy: -23.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -188.503566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.503566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.503566 (E_RNA) where: Base-Base interactions energy: -121.991 where: short stacking energy: -53.828 Base-Backbone interact. energy: -0.109 local terms energy: -66.403737 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -11.292 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -13.598 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: 9 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -152.008484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.008484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.008484 (E_RNA) where: Base-Base interactions energy: -94.629 where: short stacking energy: -50.714 Base-Backbone interact. energy: -0.055 local terms energy: -57.323682 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -12.330 flat angles C4'-P-C4' energy: -14.591 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -7.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -148.766650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.766650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.766650 (E_RNA) where: Base-Base interactions energy: -95.536 where: short stacking energy: -33.989 Base-Backbone interact. energy: -0.163 local terms energy: -53.067412 where: bonds (distance) C4'-P energy: -11.647 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -10.309 flat angles P-C4'-P energy: -9.963 tors. eta vs tors. theta energy: -4.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -146.110216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.110216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.110216 (E_RNA) where: Base-Base interactions energy: -92.383 where: short stacking energy: -49.876 Base-Backbone interact. energy: -0.362 local terms energy: -53.365365 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -12.107 flat angles C4'-P-C4' energy: -14.781 flat angles P-C4'-P energy: -6.220 tors. eta vs tors. theta energy: -7.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -105.132663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.132663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.132663 (E_RNA) where: Base-Base interactions energy: -55.290 where: short stacking energy: -40.987 Base-Backbone interact. energy: -0.001 local terms energy: -49.841739 where: bonds (distance) C4'-P energy: -12.187 bonds (distance) P-C4' energy: -10.058 flat angles C4'-P-C4' energy: -12.663 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: -6.467 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: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -107.581456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.581456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.581456 (E_RNA) where: Base-Base interactions energy: -69.315 where: short stacking energy: -38.084 Base-Backbone interact. energy: 0.284 local terms energy: -38.550222 where: bonds (distance) C4'-P energy: -11.714 bonds (distance) P-C4' energy: -12.020 flat angles C4'-P-C4' energy: -8.608 flat angles P-C4'-P energy: -3.007 tors. eta vs tors. theta energy: -3.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -82.813422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.813422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.813422 (E_RNA) where: Base-Base interactions energy: -37.388 where: short stacking energy: -13.897 Base-Backbone interact. energy: -0.361 local terms energy: -45.064712 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -11.049 flat angles P-C4'-P energy: -6.624 tors. eta vs tors. theta energy: 1.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -265.229979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.229979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.229979 (E_RNA) where: Base-Base interactions energy: -189.262 where: short stacking energy: -73.739 Base-Backbone interact. energy: -0.045 local terms energy: -75.922564 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -12.163 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -18.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -264.487901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.487901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.487901 (E_RNA) where: Base-Base interactions energy: -186.526 where: short stacking energy: -69.596 Base-Backbone interact. energy: -0.247 local terms energy: -77.714853 where: bonds (distance) C4'-P energy: -11.532 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -17.894 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: 2 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -255.954335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.954335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.954335 (E_RNA) where: Base-Base interactions energy: -179.878 where: short stacking energy: -76.340 Base-Backbone interact. energy: -0.273 local terms energy: -75.803949 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -11.710 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -10.937 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: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -202.395974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.395974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.395974 (E_RNA) where: Base-Base interactions energy: -128.090 where: short stacking energy: -62.734 Base-Backbone interact. energy: -0.347 local terms energy: -73.958564 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -16.846 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -17.223 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: 36 Temperature: 1.100000 Total energy: -165.128476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.128476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.128476 (E_RNA) where: Base-Base interactions energy: -98.712 where: short stacking energy: -59.544 Base-Backbone interact. energy: -0.290 local terms energy: -66.126723 where: bonds (distance) C4'-P energy: -9.957 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -14.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -150.163524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.163524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.163524 (E_RNA) where: Base-Base interactions energy: -90.417 where: short stacking energy: -42.268 Base-Backbone interact. energy: 0.920 local terms energy: -60.666700 where: bonds (distance) C4'-P energy: -9.320 bonds (distance) P-C4' energy: -11.755 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -10.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -152.441127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.441127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.441127 (E_RNA) where: Base-Base interactions energy: -89.450 where: short stacking energy: -49.233 Base-Backbone interact. energy: -0.710 local terms energy: -62.281272 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -6.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -88.157289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.157289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.157289 (E_RNA) where: Base-Base interactions energy: -57.305 where: short stacking energy: -35.560 Base-Backbone interact. energy: 6.019 local terms energy: -36.871559 where: bonds (distance) C4'-P energy: -10.187 bonds (distance) P-C4' energy: -11.317 flat angles C4'-P-C4' energy: -4.973 flat angles P-C4'-P energy: -8.906 tors. eta vs tors. theta energy: -1.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -83.381465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.381465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.381465 (E_RNA) where: Base-Base interactions energy: -28.466 where: short stacking energy: -28.243 Base-Backbone interact. energy: -0.001 local terms energy: -54.914025 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -2.110 tors. eta vs tors. theta energy: -7.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -109.817391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.817391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.817391 (E_RNA) where: Base-Base interactions energy: -63.717 where: short stacking energy: -29.419 Base-Backbone interact. energy: -0.160 local terms energy: -45.940229 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -10.134 flat angles P-C4'-P energy: -2.843 tors. eta vs tors. theta energy: -3.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -258.994340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.994340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.994340 (E_RNA) where: Base-Base interactions energy: -179.519 where: short stacking energy: -65.581 Base-Backbone interact. energy: -0.100 local terms energy: -79.375876 where: bonds (distance) C4'-P energy: -16.847 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -15.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -260.751064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.751064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.751064 (E_RNA) where: Base-Base interactions energy: -189.630 where: short stacking energy: -70.907 Base-Backbone interact. energy: -0.015 local terms energy: -71.105963 where: bonds (distance) C4'-P energy: -9.225 bonds (distance) P-C4' energy: -16.562 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -18.032 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: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -253.277767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.277767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.277767 (E_RNA) where: Base-Base interactions energy: -182.455 where: short stacking energy: -66.909 Base-Backbone interact. energy: -0.156 local terms energy: -70.666482 where: bonds (distance) C4'-P energy: -11.901 bonds (distance) P-C4' energy: -15.018 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -15.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -197.897444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.897444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.897444 (E_RNA) where: Base-Base interactions energy: -136.762 where: short stacking energy: -66.886 Base-Backbone interact. energy: -0.467 local terms energy: -60.668554 where: bonds (distance) C4'-P energy: -12.483 bonds (distance) P-C4' energy: -11.222 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -5.399 tors. eta vs tors. theta energy: -16.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -173.695755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.695755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.695755 (E_RNA) where: Base-Base interactions energy: -105.763 where: short stacking energy: -63.849 Base-Backbone interact. energy: -0.174 local terms energy: -67.758132 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -11.039 flat angles C4'-P-C4' energy: -12.756 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -14.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -152.320356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.320356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.320356 (E_RNA) where: Base-Base interactions energy: -93.510 where: short stacking energy: -49.721 Base-Backbone interact. energy: -0.046 local terms energy: -58.764654 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -13.082 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -7.846 tors. eta vs tors. theta energy: -8.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -144.614072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.614072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.614072 (E_RNA) where: Base-Base interactions energy: -84.634 where: short stacking energy: -48.481 Base-Backbone interact. energy: -0.007 local terms energy: -59.973778 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -11.727 flat angles P-C4'-P energy: -9.748 tors. eta vs tors. theta energy: -8.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -88.679162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.679162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.679162 (E_RNA) where: Base-Base interactions energy: -40.936 where: short stacking energy: -37.221 Base-Backbone interact. energy: 0.032 local terms energy: -47.775149 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -12.980 flat angles C4'-P-C4' energy: -5.629 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -5.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -81.113841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.113841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.113841 (E_RNA) where: Base-Base interactions energy: -32.379 where: short stacking energy: -21.004 Base-Backbone interact. energy: -0.504 local terms energy: -48.230672 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -12.211 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: 4.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -75.474775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.474775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.474775 (E_RNA) where: Base-Base interactions energy: -38.808 where: short stacking energy: -22.245 Base-Backbone interact. energy: 0.529 local terms energy: -37.196556 where: bonds (distance) C4'-P energy: -4.984 bonds (distance) P-C4' energy: -12.457 flat angles C4'-P-C4' energy: -12.220 flat angles P-C4'-P energy: -7.392 tors. eta vs tors. theta energy: -0.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -264.602324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.602324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.602324 (E_RNA) where: Base-Base interactions energy: -190.472 where: short stacking energy: -72.113 Base-Backbone interact. energy: -0.319 local terms energy: -73.811289 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -13.697 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -16.302 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: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -255.983939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.983939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.983939 (E_RNA) where: Base-Base interactions energy: -185.692 where: short stacking energy: -78.338 Base-Backbone interact. energy: -0.001 local terms energy: -70.291298 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -10.380 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -8.431 tors. eta vs tors. theta energy: -17.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -260.385699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.385699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.385699 (E_RNA) where: Base-Base interactions energy: -184.014 where: short stacking energy: -68.490 Base-Backbone interact. energy: -0.122 local terms energy: -76.249456 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -17.502 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: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -194.857995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.857995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.857995 (E_RNA) where: Base-Base interactions energy: -133.329 where: short stacking energy: -57.002 Base-Backbone interact. energy: 1.553 local terms energy: -63.082445 where: bonds (distance) C4'-P energy: -13.684 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -4.274 tors. eta vs tors. theta energy: -13.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -172.624692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.624692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.624692 (E_RNA) where: Base-Base interactions energy: -105.658 where: short stacking energy: -60.151 Base-Backbone interact. energy: 0.202 local terms energy: -67.168143 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -14.765 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -12.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -163.992331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.992331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.992331 (E_RNA) where: Base-Base interactions energy: -92.294 where: short stacking energy: -50.902 Base-Backbone interact. energy: -0.131 local terms energy: -71.567571 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -8.444 tors. eta vs tors. theta energy: -13.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -138.685460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.685460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.685460 (E_RNA) where: Base-Base interactions energy: -76.572 where: short stacking energy: -39.016 Base-Backbone interact. energy: -0.090 local terms energy: -62.023708 where: bonds (distance) C4'-P energy: -12.344 bonds (distance) P-C4' energy: -13.028 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -7.012 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: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -138.862946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.862946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.862946 (E_RNA) where: Base-Base interactions energy: -80.500 where: short stacking energy: -36.620 Base-Backbone interact. energy: -0.176 local terms energy: -58.187065 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -12.418 flat angles C4'-P-C4' energy: -12.444 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -8.684 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: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -82.887957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.887957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.887957 (E_RNA) where: Base-Base interactions energy: -26.796 where: short stacking energy: -26.509 Base-Backbone interact. energy: -0.115 local terms energy: -55.976699 where: bonds (distance) C4'-P energy: -10.392 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -12.686 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -3.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -80.781254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.781254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.781254 (E_RNA) where: Base-Base interactions energy: -32.677 where: short stacking energy: -32.487 Base-Backbone interact. energy: 1.142 local terms energy: -49.246830 where: bonds (distance) C4'-P energy: -13.018 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -4.335 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -2.380 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: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -269.559707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.559707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.559707 (E_RNA) where: Base-Base interactions energy: -198.326 where: short stacking energy: -70.764 Base-Backbone interact. energy: -0.067 local terms energy: -71.166912 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -16.977 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: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -272.843554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.843554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.843554 (E_RNA) where: Base-Base interactions energy: -200.523 where: short stacking energy: -72.044 Base-Backbone interact. energy: -0.160 local terms energy: -72.160206 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -12.752 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -8.010 tors. eta vs tors. theta energy: -16.481 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: 2 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -256.766315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.766315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.766315 (E_RNA) where: Base-Base interactions energy: -184.910 where: short stacking energy: -64.666 Base-Backbone interact. energy: -0.007 local terms energy: -71.848870 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -13.328 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -8.455 tors. eta vs tors. theta energy: -18.719 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: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -161.659332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.659332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.659332 (E_RNA) where: Base-Base interactions energy: -98.566 where: short stacking energy: -48.557 Base-Backbone interact. energy: -1.124 local terms energy: -61.969913 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -12.192 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -10.444 tors. eta vs tors. theta energy: -8.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -198.616068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.616068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.616068 (E_RNA) where: Base-Base interactions energy: -138.485 where: short stacking energy: -65.710 Base-Backbone interact. energy: -0.163 local terms energy: -59.967994 where: bonds (distance) C4'-P energy: -12.599 bonds (distance) P-C4' energy: -7.870 flat angles C4'-P-C4' energy: -16.497 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: -14.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -173.578047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.578047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.578047 (E_RNA) where: Base-Base interactions energy: -109.388 where: short stacking energy: -57.902 Base-Backbone interact. energy: -0.418 local terms energy: -63.771476 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -10.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -143.717930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.717930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.717930 (E_RNA) where: Base-Base interactions energy: -103.753 where: short stacking energy: -41.163 Base-Backbone interact. energy: -0.233 local terms energy: -39.732218 where: bonds (distance) C4'-P energy: -4.319 bonds (distance) P-C4' energy: -11.829 flat angles C4'-P-C4' energy: -12.021 flat angles P-C4'-P energy: -6.747 tors. eta vs tors. theta energy: -4.816 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: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -140.496956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.496956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.496956 (E_RNA) where: Base-Base interactions energy: -91.144 where: short stacking energy: -42.411 Base-Backbone interact. energy: 0.449 local terms energy: -49.801791 where: bonds (distance) C4'-P energy: -11.577 bonds (distance) P-C4' energy: -10.728 flat angles C4'-P-C4' energy: -6.616 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -10.240 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: 39 Temperature: 1.300000 Total energy: -81.147691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.147691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.147691 (E_RNA) where: Base-Base interactions energy: -28.420 where: short stacking energy: -28.079 Base-Backbone interact. energy: -0.152 local terms energy: -52.575583 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -12.004 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -4.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -75.331778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.331778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.331778 (E_RNA) where: Base-Base interactions energy: -33.123 where: short stacking energy: -19.103 Base-Backbone interact. energy: -0.128 local terms energy: -42.080890 where: bonds (distance) C4'-P energy: -8.675 bonds (distance) P-C4' energy: -11.507 flat angles C4'-P-C4' energy: -14.307 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: 1.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -268.100755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.100755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.100755 (E_RNA) where: Base-Base interactions energy: -190.461 where: short stacking energy: -79.454 Base-Backbone interact. energy: -0.231 local terms energy: -77.409215 where: bonds (distance) C4'-P energy: -13.051 bonds (distance) P-C4' energy: -14.451 flat angles C4'-P-C4' energy: -15.642 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -21.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -262.875467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.875467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.875467 (E_RNA) where: Base-Base interactions energy: -187.656 where: short stacking energy: -71.343 Base-Backbone interact. energy: -0.057 local terms energy: -75.162276 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -15.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -254.607027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.607027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.607027 (E_RNA) where: Base-Base interactions energy: -177.705 where: short stacking energy: -65.965 Base-Backbone interact. energy: -0.080 local terms energy: -76.822622 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -11.210 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -21.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -192.213245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.213245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.213245 (E_RNA) where: Base-Base interactions energy: -124.867 where: short stacking energy: -63.177 Base-Backbone interact. energy: -0.051 local terms energy: -67.295949 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -14.134 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -14.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -161.036793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.036793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.036793 (E_RNA) where: Base-Base interactions energy: -100.630 where: short stacking energy: -41.820 Base-Backbone interact. energy: -0.566 local terms energy: -59.840372 where: bonds (distance) C4'-P energy: -14.366 bonds (distance) P-C4' energy: -13.933 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -8.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -191.887517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.887517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.887517 (E_RNA) where: Base-Base interactions energy: -127.737 where: short stacking energy: -58.249 Base-Backbone interact. energy: -0.779 local terms energy: -63.371812 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -12.296 flat angles C4'-P-C4' energy: -12.016 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -13.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -141.983538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.983538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.983538 (E_RNA) where: Base-Base interactions energy: -84.881 where: short stacking energy: -42.134 Base-Backbone interact. energy: -0.117 local terms energy: -56.985772 where: bonds (distance) C4'-P energy: -9.647 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -8.974 tors. eta vs tors. theta energy: -6.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -136.556774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.556774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.556774 (E_RNA) where: Base-Base interactions energy: -82.485 where: short stacking energy: -40.750 Base-Backbone interact. energy: -1.077 local terms energy: -52.994690 where: bonds (distance) C4'-P energy: -7.242 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -14.139 flat angles P-C4'-P energy: -7.586 tors. eta vs tors. theta energy: -8.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -82.533613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.533613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.533613 (E_RNA) where: Base-Base interactions energy: -29.223 where: short stacking energy: -29.223 Base-Backbone interact. energy: -0.058 local terms energy: -53.253166 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -12.671 flat angles C4'-P-C4' energy: -9.543 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -7.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -83.408117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.408117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.408117 (E_RNA) where: Base-Base interactions energy: -29.043 where: short stacking energy: -28.305 Base-Backbone interact. energy: -0.050 local terms energy: -54.314926 where: bonds (distance) C4'-P energy: -11.999 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -8.727 flat angles P-C4'-P energy: -12.299 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: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -277.899970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.899970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.899970 (E_RNA) where: Base-Base interactions energy: -196.894 where: short stacking energy: -77.448 Base-Backbone interact. energy: -0.021 local terms energy: -80.984612 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -17.165 flat angles P-C4'-P energy: -7.369 tors. eta vs tors. theta energy: -22.870 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: 6 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -267.826244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.826244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.826244 (E_RNA) where: Base-Base interactions energy: -199.274 where: short stacking energy: -76.098 Base-Backbone interact. energy: -0.087 local terms energy: -68.465074 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -12.750 flat angles C4'-P-C4' energy: -14.048 flat angles P-C4'-P energy: -6.883 tors. eta vs tors. theta energy: -18.242 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: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -251.888823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.888823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.888823 (E_RNA) where: Base-Base interactions energy: -179.102 where: short stacking energy: -77.117 Base-Backbone interact. energy: -0.010 local terms energy: -72.776864 where: bonds (distance) C4'-P energy: -13.551 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -7.799 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: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -205.023489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.023489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.023489 (E_RNA) where: Base-Base interactions energy: -132.904 where: short stacking energy: -62.873 Base-Backbone interact. energy: -0.013 local terms energy: -72.106054 where: bonds (distance) C4'-P energy: -9.908 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -15.024 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -18.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -187.807856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.807856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.807856 (E_RNA) where: Base-Base interactions energy: -127.493 where: short stacking energy: -49.051 Base-Backbone interact. energy: -0.378 local terms energy: -59.936418 where: bonds (distance) C4'-P energy: -12.543 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -11.886 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -11.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -178.176633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.176633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.176633 (E_RNA) where: Base-Base interactions energy: -113.581 where: short stacking energy: -50.181 Base-Backbone interact. energy: 0.388 local terms energy: -64.983137 where: bonds (distance) C4'-P energy: -12.003 bonds (distance) P-C4' energy: -12.510 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -13.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -138.844219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.844219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.844219 (E_RNA) where: Base-Base interactions energy: -79.463 where: short stacking energy: -37.164 Base-Backbone interact. energy: -0.652 local terms energy: -58.729321 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -13.152 flat angles C4'-P-C4' energy: -16.363 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -5.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -88.427799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.427799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.427799 (E_RNA) where: Base-Base interactions energy: -33.446 where: short stacking energy: -33.446 Base-Backbone interact. energy: -0.068 local terms energy: -54.913291 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -14.508 flat angles P-C4'-P energy: -8.201 tors. eta vs tors. theta energy: -1.566 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: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -89.829893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.829893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.829893 (E_RNA) where: Base-Base interactions energy: -33.534 where: short stacking energy: -33.534 Base-Backbone interact. energy: -0.058 local terms energy: -56.237770 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -13.916 flat angles C4'-P-C4' energy: -12.151 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -7.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -75.871618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.871618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.871618 (E_RNA) where: Base-Base interactions energy: -34.914 where: short stacking energy: -29.457 Base-Backbone interact. energy: -0.439 local terms energy: -40.518498 where: bonds (distance) C4'-P energy: -12.460 bonds (distance) P-C4' energy: -12.629 flat angles C4'-P-C4' energy: -10.563 flat angles P-C4'-P energy: -4.623 tors. eta vs tors. theta energy: -0.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -272.650331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.650331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.650331 (E_RNA) where: Base-Base interactions energy: -203.167 where: short stacking energy: -72.599 Base-Backbone interact. energy: -0.090 local terms energy: -69.393732 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -6.696 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: 2, replica: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -272.431404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.431404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.431404 (E_RNA) where: Base-Base interactions energy: -197.091 where: short stacking energy: -74.087 Base-Backbone interact. energy: -0.004 local terms energy: -75.336080 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -14.871 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -5.756 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: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -251.384221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.384221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.384221 (E_RNA) where: Base-Base interactions energy: -176.977 where: short stacking energy: -79.963 Base-Backbone interact. energy: -0.054 local terms energy: -74.353345 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -13.697 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: -21.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -205.141160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.141160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.141160 (E_RNA) where: Base-Base interactions energy: -139.926 where: short stacking energy: -59.948 Base-Backbone interact. energy: -0.230 local terms energy: -64.984617 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -14.649 flat angles C4'-P-C4' energy: -15.580 flat angles P-C4'-P energy: -7.294 tors. eta vs tors. theta energy: -12.576 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: 4 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -181.766990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.766990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.766990 (E_RNA) where: Base-Base interactions energy: -115.662 where: short stacking energy: -49.766 Base-Backbone interact. energy: 0.470 local terms energy: -66.574529 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -12.454 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -7.564 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: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -163.091048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.091048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.091048 (E_RNA) where: Base-Base interactions energy: -112.524 where: short stacking energy: -45.942 Base-Backbone interact. energy: -0.060 local terms energy: -50.507551 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -12.694 flat angles C4'-P-C4' energy: -8.341 flat angles P-C4'-P energy: -5.889 tors. eta vs tors. theta energy: -10.426 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: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -135.798751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.798751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.798751 (E_RNA) where: Base-Base interactions energy: -77.817 where: short stacking energy: -39.542 Base-Backbone interact. energy: -0.213 local terms energy: -57.768736 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -13.469 flat angles C4'-P-C4' energy: -9.844 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -6.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -116.716058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.716058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.716058 (E_RNA) where: Base-Base interactions energy: -62.821 where: short stacking energy: -52.587 Base-Backbone interact. energy: -0.002 local terms energy: -53.893462 where: bonds (distance) C4'-P energy: -5.541 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -11.550 flat angles P-C4'-P energy: -5.398 tors. eta vs tors. theta energy: -14.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -78.148445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.148445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.148445 (E_RNA) where: Base-Base interactions energy: -36.747 where: short stacking energy: -31.766 Base-Backbone interact. energy: -0.252 local terms energy: -41.149152 where: bonds (distance) C4'-P energy: -11.543 bonds (distance) P-C4' energy: -9.100 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -4.329 tors. eta vs tors. theta energy: -0.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -81.988891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.988891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.988891 (E_RNA) where: Base-Base interactions energy: -35.904 where: short stacking energy: -35.904 Base-Backbone interact. energy: 1.084 local terms energy: -47.168816 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -12.797 flat angles C4'-P-C4' energy: -4.137 flat angles P-C4'-P energy: -8.259 tors. eta vs tors. theta energy: -6.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -260.081219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.081219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.081219 (E_RNA) where: Base-Base interactions energy: -188.988 where: short stacking energy: -69.900 Base-Backbone interact. energy: -0.093 local terms energy: -71.000366 where: bonds (distance) C4'-P energy: -14.093 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -18.396 flat angles P-C4'-P energy: -5.737 tors. eta vs tors. theta energy: -16.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -266.625322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.625322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.625322 (E_RNA) where: Base-Base interactions energy: -191.477 where: short stacking energy: -78.371 Base-Backbone interact. energy: -0.052 local terms energy: -75.096400 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -2.257 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: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -258.420933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.420933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.420933 (E_RNA) where: Base-Base interactions energy: -184.607 where: short stacking energy: -71.260 Base-Backbone interact. energy: -0.021 local terms energy: -73.792318 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -13.013 flat angles C4'-P-C4' energy: -13.206 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -18.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -215.324614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.324614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.324614 (E_RNA) where: Base-Base interactions energy: -148.311 where: short stacking energy: -64.159 Base-Backbone interact. energy: -0.198 local terms energy: -66.815019 where: bonds (distance) C4'-P energy: -14.554 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -11.569 flat angles P-C4'-P energy: -7.249 tors. eta vs tors. theta energy: -16.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -184.158878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.158878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.158878 (E_RNA) where: Base-Base interactions energy: -125.412 where: short stacking energy: -57.128 Base-Backbone interact. energy: -0.088 local terms energy: -58.658110 where: bonds (distance) C4'-P energy: -7.925 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -4.588 tors. eta vs tors. theta energy: -16.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -151.784416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.784416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.784416 (E_RNA) where: Base-Base interactions energy: -91.499 where: short stacking energy: -46.678 Base-Backbone interact. energy: -0.344 local terms energy: -59.940701 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -10.883 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -10.354 tors. eta vs tors. theta energy: -10.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -184.749802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.749802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.749802 (E_RNA) where: Base-Base interactions energy: -130.736 where: short stacking energy: -35.212 Base-Backbone interact. energy: -0.414 local terms energy: -53.599951 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -10.638 tors. eta vs tors. theta energy: -1.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -112.035842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.035842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.035842 (E_RNA) where: Base-Base interactions energy: -57.550 where: short stacking energy: -38.331 Base-Backbone interact. energy: -0.011 local terms energy: -54.474533 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -13.129 flat angles C4'-P-C4' energy: -12.787 flat angles P-C4'-P energy: -3.054 tors. eta vs tors. theta energy: -9.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -81.157687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.157687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.157687 (E_RNA) where: Base-Base interactions energy: -31.177 where: short stacking energy: -22.171 Base-Backbone interact. energy: 1.354 local terms energy: -51.335503 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -12.759 flat angles C4'-P-C4' energy: -9.755 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -1.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -86.141564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.141564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.141564 (E_RNA) where: Base-Base interactions energy: -30.819 where: short stacking energy: -26.855 Base-Backbone interact. energy: -0.945 local terms energy: -54.378103 where: bonds (distance) C4'-P energy: -8.936 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -13.542 flat angles P-C4'-P energy: -8.119 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: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -261.606217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.606217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.606217 (E_RNA) where: Base-Base interactions energy: -184.731 where: short stacking energy: -73.749 Base-Backbone interact. energy: -0.096 local terms energy: -76.779801 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -11.971 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: 2, replica: 6 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -255.999473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.999473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.999473 (E_RNA) where: Base-Base interactions energy: -187.214 where: short stacking energy: -72.554 Base-Backbone interact. energy: -0.153 local terms energy: -68.632402 where: bonds (distance) C4'-P energy: -8.613 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -14.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -254.883819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.883819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.883819 (E_RNA) where: Base-Base interactions energy: -177.740 where: short stacking energy: -81.263 Base-Backbone interact. energy: -0.053 local terms energy: -77.090243 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -21.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -213.009356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.009356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.009356 (E_RNA) where: Base-Base interactions energy: -137.960 where: short stacking energy: -64.809 Base-Backbone interact. energy: -0.439 local terms energy: -74.610564 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -17.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -198.332880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.332880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.332880 (E_RNA) where: Base-Base interactions energy: -130.043 where: short stacking energy: -53.954 Base-Backbone interact. energy: -0.098 local terms energy: -68.192267 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -14.025 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -12.065 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: 7 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -145.465100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.465100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.465100 (E_RNA) where: Base-Base interactions energy: -93.050 where: short stacking energy: -50.507 Base-Backbone interact. energy: -0.113 local terms energy: -52.301862 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -13.217 flat angles P-C4'-P energy: -3.302 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: 7, replica: 1 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -215.810356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.810356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.810356 (E_RNA) where: Base-Base interactions energy: -156.649 where: short stacking energy: -57.110 Base-Backbone interact. energy: 0.333 local terms energy: -59.494297 where: bonds (distance) C4'-P energy: -12.125 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -13.359 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -7.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -110.161973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.161973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.161973 (E_RNA) where: Base-Base interactions energy: -55.699 where: short stacking energy: -36.007 Base-Backbone interact. energy: 0.575 local terms energy: -55.038007 where: bonds (distance) C4'-P energy: -11.267 bonds (distance) P-C4' energy: -12.169 flat angles C4'-P-C4' energy: -14.905 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -7.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -112.713982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.713982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.713982 (E_RNA) where: Base-Base interactions energy: -64.390 where: short stacking energy: -33.994 Base-Backbone interact. energy: -0.394 local terms energy: -47.930831 where: bonds (distance) C4'-P energy: -14.849 bonds (distance) P-C4' energy: -10.171 flat angles C4'-P-C4' energy: -9.775 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -2.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -88.931140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.931140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.931140 (E_RNA) where: Base-Base interactions energy: -38.766 where: short stacking energy: -27.653 Base-Backbone interact. energy: 0.279 local terms energy: -50.443936 where: bonds (distance) C4'-P energy: -11.683 bonds (distance) P-C4' energy: -14.371 flat angles C4'-P-C4' energy: -11.770 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -3.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -274.299577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.299577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.299577 (E_RNA) where: Base-Base interactions energy: -194.450 where: short stacking energy: -76.969 Base-Backbone interact. energy: -0.196 local terms energy: -79.653966 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -16.436 flat angles P-C4'-P energy: -8.574 tors. eta vs tors. theta energy: -23.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -258.733312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.733312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.733312 (E_RNA) where: Base-Base interactions energy: -181.045 where: short stacking energy: -73.991 Base-Backbone interact. energy: -0.139 local terms energy: -77.548614 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -13.133 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -20.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -259.725058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.725058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.725058 (E_RNA) where: Base-Base interactions energy: -187.999 where: short stacking energy: -73.542 Base-Backbone interact. energy: -0.103 local terms energy: -71.623073 where: bonds (distance) C4'-P energy: -13.391 bonds (distance) P-C4' energy: -16.936 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -7.712 tors. eta vs tors. theta energy: -15.736 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: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -213.900011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.900011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.900011 (E_RNA) where: Base-Base interactions energy: -150.290 where: short stacking energy: -57.613 Base-Backbone interact. energy: 0.059 local terms energy: -63.668664 where: bonds (distance) C4'-P energy: -12.729 bonds (distance) P-C4' energy: -15.300 flat angles C4'-P-C4' energy: -13.910 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -11.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -194.267950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.267950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.267950 (E_RNA) where: Base-Base interactions energy: -134.152 where: short stacking energy: -57.947 Base-Backbone interact. energy: -0.949 local terms energy: -59.166968 where: bonds (distance) C4'-P energy: -13.178 bonds (distance) P-C4' energy: -12.299 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -8.500 tors. eta vs tors. theta energy: -9.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -215.872668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.872668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.872668 (E_RNA) where: Base-Base interactions energy: -158.074 where: short stacking energy: -55.389 Base-Backbone interact. energy: -0.813 local terms energy: -56.985638 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -11.847 flat angles C4'-P-C4' energy: -12.037 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -6.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -143.752685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.752685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.752685 (E_RNA) where: Base-Base interactions energy: -85.976 where: short stacking energy: -45.143 Base-Backbone interact. energy: 0.879 local terms energy: -58.656075 where: bonds (distance) C4'-P energy: -12.605 bonds (distance) P-C4' energy: -11.773 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -8.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -114.054744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.054744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.054744 (E_RNA) where: Base-Base interactions energy: -70.445 where: short stacking energy: -29.222 Base-Backbone interact. energy: -0.245 local terms energy: -43.364844 where: bonds (distance) C4'-P energy: -9.677 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -10.511 flat angles P-C4'-P energy: -7.465 tors. eta vs tors. theta energy: -1.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -88.251634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.251634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.251634 (E_RNA) where: Base-Base interactions energy: -32.497 where: short stacking energy: -28.032 Base-Backbone interact. energy: 0.555 local terms energy: -56.308867 where: bonds (distance) C4'-P energy: -10.225 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -5.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -75.670675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.670675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.670675 (E_RNA) where: Base-Base interactions energy: -32.772 where: short stacking energy: -30.082 Base-Backbone interact. energy: -0.620 local terms energy: -42.278001 where: bonds (distance) C4'-P energy: -11.284 bonds (distance) P-C4' energy: -10.796 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -3.100 tors. eta vs tors. theta energy: -2.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -263.323056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.323056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.323056 (E_RNA) where: Base-Base interactions energy: -181.709 where: short stacking energy: -77.844 Base-Backbone interact. energy: -0.202 local terms energy: -81.412431 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -14.488 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -21.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -257.482475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.482475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.482475 (E_RNA) where: Base-Base interactions energy: -185.256 where: short stacking energy: -75.815 Base-Backbone interact. energy: -0.060 local terms energy: -72.166292 where: bonds (distance) C4'-P energy: -10.761 bonds (distance) P-C4' energy: -11.748 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -12.806 tors. eta vs tors. theta energy: -20.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -255.373286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.373286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.373286 (E_RNA) where: Base-Base interactions energy: -184.002 where: short stacking energy: -68.282 Base-Backbone interact. energy: -0.231 local terms energy: -71.140111 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -12.587 flat angles C4'-P-C4' energy: -14.515 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -17.450 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: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -208.054883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.054883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.054883 (E_RNA) where: Base-Base interactions energy: -136.714 where: short stacking energy: -64.626 Base-Backbone interact. energy: -1.094 local terms energy: -70.247623 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -12.854 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -5.239 tors. eta vs tors. theta energy: -17.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -240.284936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.284936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.284936 (E_RNA) where: Base-Base interactions energy: -176.717 where: short stacking energy: -70.075 Base-Backbone interact. energy: -0.632 local terms energy: -62.935344 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -10.998 flat angles C4'-P-C4' energy: -13.649 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: -15.673 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: 46 Temperature: 1.150000 Total energy: -186.233374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.233374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.233374 (E_RNA) where: Base-Base interactions energy: -129.093 where: short stacking energy: -64.433 Base-Backbone interact. energy: -0.014 local terms energy: -57.126742 where: bonds (distance) C4'-P energy: -10.075 bonds (distance) P-C4' energy: -14.753 flat angles C4'-P-C4' energy: -12.281 flat angles P-C4'-P energy: -6.957 tors. eta vs tors. theta energy: -13.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -113.057718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.057718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.057718 (E_RNA) where: Base-Base interactions energy: -49.066 where: short stacking energy: -39.865 Base-Backbone interact. energy: 0.338 local terms energy: -64.330018 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -11.464 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -9.018 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: 7 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -131.546398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.546398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.546398 (E_RNA) where: Base-Base interactions energy: -73.866 where: short stacking energy: -34.283 Base-Backbone interact. energy: -0.144 local terms energy: -57.535813 where: bonds (distance) C4'-P energy: -12.630 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -12.750 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -2.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -83.864244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.864244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.864244 (E_RNA) where: Base-Base interactions energy: -30.564 where: short stacking energy: -30.564 Base-Backbone interact. energy: -0.157 local terms energy: -53.143732 where: bonds (distance) C4'-P energy: -11.937 bonds (distance) P-C4' energy: -14.405 flat angles C4'-P-C4' energy: -11.563 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -4.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -91.029694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.029694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.029694 (E_RNA) where: Base-Base interactions energy: -37.303 where: short stacking energy: -33.716 Base-Backbone interact. energy: -0.204 local terms energy: -53.522210 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -14.137 flat angles C4'-P-C4' energy: -12.780 flat angles P-C4'-P energy: -9.674 tors. eta vs tors. theta energy: -2.696 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: 5 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -263.546849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.546849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.546849 (E_RNA) where: Base-Base interactions energy: -192.112 where: short stacking energy: -76.515 Base-Backbone interact. energy: -0.001 local terms energy: -71.433396 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -13.211 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -3.362 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: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -263.740545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.740545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.740545 (E_RNA) where: Base-Base interactions energy: -198.383 where: short stacking energy: -72.858 Base-Backbone interact. energy: -0.529 local terms energy: -64.828497 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -11.510 flat angles P-C4'-P energy: -7.147 tors. eta vs tors. theta energy: -15.569 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: 2 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -255.151484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.151484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.151484 (E_RNA) where: Base-Base interactions energy: -176.011 where: short stacking energy: -74.483 Base-Backbone interact. energy: -0.122 local terms energy: -79.018193 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -11.987 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: 4, replica: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -257.582869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.582869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.582869 (E_RNA) where: Base-Base interactions energy: -190.258 where: short stacking energy: -68.043 Base-Backbone interact. energy: -0.119 local terms energy: -67.205963 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -5.524 tors. eta vs tors. theta energy: -14.000 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: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -198.053299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.053299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.053299 (E_RNA) where: Base-Base interactions energy: -130.783 where: short stacking energy: -60.599 Base-Backbone interact. energy: -1.501 local terms energy: -65.769841 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -12.441 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -13.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -91.351833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.351833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.351833 (E_RNA) where: Base-Base interactions energy: -50.300 where: short stacking energy: -43.833 Base-Backbone interact. energy: -0.197 local terms energy: -40.855098 where: bonds (distance) C4'-P energy: -11.772 bonds (distance) P-C4' energy: -11.967 flat angles C4'-P-C4' energy: -11.328 flat angles P-C4'-P energy: -1.780 tors. eta vs tors. theta energy: -4.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -146.546564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.546564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.546564 (E_RNA) where: Base-Base interactions energy: -80.664 where: short stacking energy: -37.164 Base-Backbone interact. energy: 0.051 local terms energy: -65.933418 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -13.643 flat angles C4'-P-C4' energy: -17.301 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -9.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -137.169536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.169536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.169536 (E_RNA) where: Base-Base interactions energy: -72.336 where: short stacking energy: -38.162 Base-Backbone interact. energy: -0.024 local terms energy: -64.809578 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -10.041 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -11.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -86.869904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.869904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.869904 (E_RNA) where: Base-Base interactions energy: -32.161 where: short stacking energy: -32.130 Base-Backbone interact. energy: -0.370 local terms energy: -54.339035 where: bonds (distance) C4'-P energy: -10.866 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -15.550 flat angles P-C4'-P energy: -7.627 tors. eta vs tors. theta energy: -4.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -83.509878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.509878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.509878 (E_RNA) where: Base-Base interactions energy: -39.519 where: short stacking energy: -27.915 Base-Backbone interact. energy: -0.058 local terms energy: -43.932427 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -12.484 flat angles C4'-P-C4' energy: -8.401 flat angles P-C4'-P energy: -4.061 tors. eta vs tors. theta energy: -5.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -262.859140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.859140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.859140 (E_RNA) where: Base-Base interactions energy: -185.278 where: short stacking energy: -76.825 Base-Backbone interact. energy: -0.045 local terms energy: -77.536308 where: bonds (distance) C4'-P energy: -12.021 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -11.579 tors. eta vs tors. theta energy: -21.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -256.306899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.306899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.306899 (E_RNA) where: Base-Base interactions energy: -180.751 where: short stacking energy: -68.229 Base-Backbone interact. energy: 1.117 local terms energy: -76.672593 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -16.448 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -20.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -259.141637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.141637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.141637 (E_RNA) where: Base-Base interactions energy: -186.945 where: short stacking energy: -69.100 Base-Backbone interact. energy: -0.173 local terms energy: -72.024056 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -19.576 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -16.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -251.251832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.251832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.251832 (E_RNA) where: Base-Base interactions energy: -177.856 where: short stacking energy: -70.784 Base-Backbone interact. energy: -0.096 local terms energy: -73.300242 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -12.302 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -12.626 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: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -192.037369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.037369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.037369 (E_RNA) where: Base-Base interactions energy: -121.171 where: short stacking energy: -50.077 Base-Backbone interact. energy: -0.063 local terms energy: -70.803576 where: bonds (distance) C4'-P energy: -13.404 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -12.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -138.474857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.474857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.474857 (E_RNA) where: Base-Base interactions energy: -82.903 where: short stacking energy: -43.563 Base-Backbone interact. energy: -0.140 local terms energy: -55.432054 where: bonds (distance) C4'-P energy: -10.778 bonds (distance) P-C4' energy: -13.330 flat angles C4'-P-C4' energy: -15.874 flat angles P-C4'-P energy: -7.591 tors. eta vs tors. theta energy: -7.859 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: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -143.484703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.484703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.484703 (E_RNA) where: Base-Base interactions energy: -88.986 where: short stacking energy: -46.596 Base-Backbone interact. energy: 0.606 local terms energy: -55.104826 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -12.838 flat angles C4'-P-C4' energy: -11.847 flat angles P-C4'-P energy: -5.927 tors. eta vs tors. theta energy: -8.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -137.504371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.504371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.504371 (E_RNA) where: Base-Base interactions energy: -92.563 where: short stacking energy: -55.976 Base-Backbone interact. energy: 2.005 local terms energy: -46.946133 where: bonds (distance) C4'-P energy: -10.404 bonds (distance) P-C4' energy: -10.553 flat angles C4'-P-C4' energy: -11.787 flat angles P-C4'-P energy: -7.155 tors. eta vs tors. theta energy: -7.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -82.644974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.644974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.644974 (E_RNA) where: Base-Base interactions energy: -38.104 where: short stacking energy: -38.104 Base-Backbone interact. energy: -0.072 local terms energy: -44.468744 where: bonds (distance) C4'-P energy: -11.456 bonds (distance) P-C4' energy: -9.484 flat angles C4'-P-C4' energy: -12.433 flat angles P-C4'-P energy: -0.974 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: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -81.387482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.387482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.387482 (E_RNA) where: Base-Base interactions energy: -34.505 where: short stacking energy: -29.610 Base-Backbone interact. energy: -0.153 local terms energy: -46.729131 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -14.761 flat angles P-C4'-P energy: -3.702 tors. eta vs tors. theta energy: -1.442 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: 5 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -262.261105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.261105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.261105 (E_RNA) where: Base-Base interactions energy: -181.804 where: short stacking energy: -75.750 Base-Backbone interact. energy: -0.191 local terms energy: -80.266096 where: bonds (distance) C4'-P energy: -15.501 bonds (distance) P-C4' energy: -14.290 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -13.831 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: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -268.180210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.180210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.180210 (E_RNA) where: Base-Base interactions energy: -199.003 where: short stacking energy: -68.478 Base-Backbone interact. energy: -0.157 local terms energy: -69.020619 where: bonds (distance) C4'-P energy: -12.213 bonds (distance) P-C4' energy: -14.087 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -14.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -253.899752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.899752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.899752 (E_RNA) where: Base-Base interactions energy: -179.582 where: short stacking energy: -67.321 Base-Backbone interact. energy: -0.217 local terms energy: -74.100334 where: bonds (distance) C4'-P energy: -12.932 bonds (distance) P-C4' energy: -15.147 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -15.992 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: 2 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -249.971296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.971296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.971296 (E_RNA) where: Base-Base interactions energy: -178.128 where: short stacking energy: -69.697 Base-Backbone interact. energy: -0.246 local terms energy: -71.597682 where: bonds (distance) C4'-P energy: -12.417 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -12.445 flat angles P-C4'-P energy: -8.672 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: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -200.025335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.025335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.025335 (E_RNA) where: Base-Base interactions energy: -136.725 where: short stacking energy: -66.364 Base-Backbone interact. energy: -0.078 local terms energy: -63.221702 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -13.642 flat angles P-C4'-P energy: -5.171 tors. eta vs tors. theta energy: -14.213 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: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -142.895069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.895069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.895069 (E_RNA) where: Base-Base interactions energy: -89.662 where: short stacking energy: -47.805 Base-Backbone interact. energy: 2.591 local terms energy: -55.823967 where: bonds (distance) C4'-P energy: -12.382 bonds (distance) P-C4' energy: -13.704 flat angles C4'-P-C4' energy: -14.499 flat angles P-C4'-P energy: -5.851 tors. eta vs tors. theta energy: -9.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -148.371980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.371980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.371980 (E_RNA) where: Base-Base interactions energy: -92.420 where: short stacking energy: -46.526 Base-Backbone interact. energy: -0.064 local terms energy: -55.887878 where: bonds (distance) C4'-P energy: -15.311 bonds (distance) P-C4' energy: -15.317 flat angles C4'-P-C4' energy: -10.498 flat angles P-C4'-P energy: -6.098 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: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -153.053449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.053449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.053449 (E_RNA) where: Base-Base interactions energy: -93.679 where: short stacking energy: -33.963 Base-Backbone interact. energy: 0.148 local terms energy: -59.522728 where: bonds (distance) C4'-P energy: -12.037 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -14.481 flat angles P-C4'-P energy: -7.192 tors. eta vs tors. theta energy: -9.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -83.565183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.565183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.565183 (E_RNA) where: Base-Base interactions energy: -33.115 where: short stacking energy: -33.115 Base-Backbone interact. energy: -0.036 local terms energy: -50.414594 where: bonds (distance) C4'-P energy: -11.895 bonds (distance) P-C4' energy: -7.294 flat angles C4'-P-C4' energy: -15.256 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -6.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -84.378242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.378242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.378242 (E_RNA) where: Base-Base interactions energy: -34.232 where: short stacking energy: -24.574 Base-Backbone interact. energy: -1.035 local terms energy: -49.111480 where: bonds (distance) C4'-P energy: -11.173 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -11.133 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: -2.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -267.117607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.117607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.117607 (E_RNA) where: Base-Base interactions energy: -186.110 where: short stacking energy: -68.524 Base-Backbone interact. energy: -0.731 local terms energy: -80.275970 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -17.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -260.977198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.977198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.977198 (E_RNA) where: Base-Base interactions energy: -182.528 where: short stacking energy: -76.068 Base-Backbone interact. energy: -0.000 local terms energy: -78.449385 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: -22.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -258.051941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.051941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.051941 (E_RNA) where: Base-Base interactions energy: -182.721 where: short stacking energy: -72.136 Base-Backbone interact. energy: -0.002 local terms energy: -75.328774 where: bonds (distance) C4'-P energy: -13.418 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -13.730 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -21.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -249.448826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.448826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.448826 (E_RNA) where: Base-Base interactions energy: -182.799 where: short stacking energy: -69.769 Base-Backbone interact. energy: -0.148 local terms energy: -66.502215 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -12.533 flat angles C4'-P-C4' energy: -14.095 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -15.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -212.669320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.669320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.669320 (E_RNA) where: Base-Base interactions energy: -141.927 where: short stacking energy: -70.650 Base-Backbone interact. energy: -0.084 local terms energy: -70.657819 where: bonds (distance) C4'-P energy: -9.922 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -16.412 flat angles P-C4'-P energy: -10.847 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: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -134.361836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.361836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.361836 (E_RNA) where: Base-Base interactions energy: -77.830 where: short stacking energy: -35.184 Base-Backbone interact. energy: -0.181 local terms energy: -56.350640 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -12.703 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -7.860 tors. eta vs tors. theta energy: -3.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -151.592716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.592716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.592716 (E_RNA) where: Base-Base interactions energy: -87.454 where: short stacking energy: -39.414 Base-Backbone interact. energy: -0.147 local terms energy: -63.991704 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -13.768 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -11.384 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: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -138.092903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.092903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.092903 (E_RNA) where: Base-Base interactions energy: -85.942 where: short stacking energy: -47.202 Base-Backbone interact. energy: -0.118 local terms energy: -52.031931 where: bonds (distance) C4'-P energy: -11.416 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -11.996 flat angles P-C4'-P energy: -5.037 tors. eta vs tors. theta energy: -8.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -94.209212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.209212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.209212 (E_RNA) where: Base-Base interactions energy: -41.057 where: short stacking energy: -28.395 Base-Backbone interact. energy: -0.423 local terms energy: -52.729051 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -16.159 flat angles C4'-P-C4' energy: -12.340 flat angles P-C4'-P energy: -1.317 tors. eta vs tors. theta energy: -7.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -73.190366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.190366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.190366 (E_RNA) where: Base-Base interactions energy: -22.803 where: short stacking energy: -22.166 Base-Backbone interact. energy: -0.165 local terms energy: -50.222293 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -9.280 flat angles P-C4'-P energy: -6.172 tors. eta vs tors. theta energy: -4.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -263.814191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.814191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.814191 (E_RNA) where: Base-Base interactions energy: -191.454 where: short stacking energy: -73.082 Base-Backbone interact. energy: -0.506 local terms energy: -71.854068 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -15.372 flat angles C4'-P-C4' energy: -14.678 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -16.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -260.618672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.618672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.618672 (E_RNA) where: Base-Base interactions energy: -181.680 where: short stacking energy: -77.561 Base-Backbone interact. energy: -0.078 local terms energy: -78.861042 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -14.446 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -21.301 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: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -253.570135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.570135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.570135 (E_RNA) where: Base-Base interactions energy: -176.570 where: short stacking energy: -77.325 Base-Backbone interact. energy: -0.093 local terms energy: -76.906715 where: bonds (distance) C4'-P energy: -13.052 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -8.890 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: 4, replica: 6 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -255.658231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.658231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.658231 (E_RNA) where: Base-Base interactions energy: -188.485 where: short stacking energy: -66.639 Base-Backbone interact. energy: -0.173 local terms energy: -67.000590 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -12.640 flat angles C4'-P-C4' energy: -13.488 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -16.556 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: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -209.652467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.652467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.652467 (E_RNA) where: Base-Base interactions energy: -134.190 where: short stacking energy: -61.593 Base-Backbone interact. energy: -0.162 local terms energy: -75.300130 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -9.615 tors. eta vs tors. theta energy: -18.442 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: 51 Temperature: 1.150000 Total energy: -156.901776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.901776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.901776 (E_RNA) where: Base-Base interactions energy: -94.283 where: short stacking energy: -55.693 Base-Backbone interact. energy: -0.008 local terms energy: -62.611527 where: bonds (distance) C4'-P energy: -11.784 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -15.072 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -10.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -144.194335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.194335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.194335 (E_RNA) where: Base-Base interactions energy: -92.981 where: short stacking energy: -42.829 Base-Backbone interact. energy: -0.135 local terms energy: -51.077968 where: bonds (distance) C4'-P energy: -13.584 bonds (distance) P-C4' energy: -13.007 flat angles C4'-P-C4' energy: -12.914 flat angles P-C4'-P energy: -4.100 tors. eta vs tors. theta energy: -7.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -149.192930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.192930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.192930 (E_RNA) where: Base-Base interactions energy: -85.155 where: short stacking energy: -50.139 Base-Backbone interact. energy: -0.156 local terms energy: -63.882038 where: bonds (distance) C4'-P energy: -12.497 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -12.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -79.167970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.167970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.167970 (E_RNA) where: Base-Base interactions energy: -30.517 where: short stacking energy: -30.517 Base-Backbone interact. energy: -0.094 local terms energy: -48.557219 where: bonds (distance) C4'-P energy: -8.567 bonds (distance) P-C4' energy: -12.799 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -9.436 tors. eta vs tors. theta energy: -3.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -79.569520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.569520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.569520 (E_RNA) where: Base-Base interactions energy: -30.727 where: short stacking energy: -30.727 Base-Backbone interact. energy: -0.108 local terms energy: -48.734995 where: bonds (distance) C4'-P energy: -7.818 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -11.865 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -3.367 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: 2 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -264.129563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.129563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.129563 (E_RNA) where: Base-Base interactions energy: -182.380 where: short stacking energy: -74.378 Base-Backbone interact. energy: -0.038 local terms energy: -81.711716 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -19.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -259.786154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.786154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.786154 (E_RNA) where: Base-Base interactions energy: -184.159 where: short stacking energy: -69.923 Base-Backbone interact. energy: -0.521 local terms energy: -75.106336 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -14.003 flat angles P-C4'-P energy: -11.703 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: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -255.421088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.421088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.421088 (E_RNA) where: Base-Base interactions energy: -179.706 where: short stacking energy: -72.301 Base-Backbone interact. energy: -0.054 local terms energy: -75.661869 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -17.773 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: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -254.644579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.644579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.644579 (E_RNA) where: Base-Base interactions energy: -183.706 where: short stacking energy: -70.893 Base-Backbone interact. energy: -0.020 local terms energy: -70.919355 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -14.168 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -7.347 tors. eta vs tors. theta energy: -17.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -208.873144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.873144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.873144 (E_RNA) where: Base-Base interactions energy: -145.459 where: short stacking energy: -70.344 Base-Backbone interact. energy: -0.168 local terms energy: -63.246800 where: bonds (distance) C4'-P energy: -11.514 bonds (distance) P-C4' energy: -9.979 flat angles C4'-P-C4' energy: -12.297 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -15.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -156.093630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.093630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.093630 (E_RNA) where: Base-Base interactions energy: -87.063 where: short stacking energy: -47.338 Base-Backbone interact. energy: -0.007 local terms energy: -69.024343 where: bonds (distance) C4'-P energy: -16.413 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -9.116 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: 7, replica: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -138.837864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.837864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.837864 (E_RNA) where: Base-Base interactions energy: -73.689 where: short stacking energy: -32.423 Base-Backbone interact. energy: -0.133 local terms energy: -65.016357 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -5.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -114.534031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.534031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.534031 (E_RNA) where: Base-Base interactions energy: -60.455 where: short stacking energy: -31.650 Base-Backbone interact. energy: -0.096 local terms energy: -53.983331 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -6.088 tors. eta vs tors. theta energy: -1.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -81.106164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.106164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.106164 (E_RNA) where: Base-Base interactions energy: -32.789 where: short stacking energy: -20.911 Base-Backbone interact. energy: -0.125 local terms energy: -48.191553 where: bonds (distance) C4'-P energy: -12.182 bonds (distance) P-C4' energy: -10.515 flat angles C4'-P-C4' energy: -15.944 flat angles P-C4'-P energy: -11.194 tors. eta vs tors. theta energy: 1.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -91.660757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.660757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.660757 (E_RNA) where: Base-Base interactions energy: -33.292 where: short stacking energy: -33.292 Base-Backbone interact. energy: -0.003 local terms energy: -58.365908 where: bonds (distance) C4'-P energy: -12.187 bonds (distance) P-C4' energy: -14.059 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -3.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -264.504272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.504272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.504272 (E_RNA) where: Base-Base interactions energy: -183.664 where: short stacking energy: -69.334 Base-Backbone interact. energy: -0.058 local terms energy: -80.782874 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -15.184 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -10.292 tors. eta vs tors. theta energy: -21.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -254.239497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.239497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.239497 (E_RNA) where: Base-Base interactions energy: -180.210 where: short stacking energy: -66.979 Base-Backbone interact. energy: -0.182 local terms energy: -73.847351 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -13.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -257.672607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.672607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.672607 (E_RNA) where: Base-Base interactions energy: -184.545 where: short stacking energy: -69.238 Base-Backbone interact. energy: -0.095 local terms energy: -73.033124 where: bonds (distance) C4'-P energy: -11.581 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -8.514 tors. eta vs tors. theta energy: -19.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -211.760700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.760700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.760700 (E_RNA) where: Base-Base interactions energy: -145.384 where: short stacking energy: -70.848 Base-Backbone interact. energy: -0.412 local terms energy: -65.964291 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -11.007 flat angles C4'-P-C4' energy: -13.838 flat angles P-C4'-P energy: -6.709 tors. eta vs tors. theta energy: -20.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -248.511858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.511858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.511858 (E_RNA) where: Base-Base interactions energy: -179.413 where: short stacking energy: -66.318 Base-Backbone interact. energy: -0.256 local terms energy: -68.842660 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -10.048 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -14.339 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: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -148.293244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.293244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.293244 (E_RNA) where: Base-Base interactions energy: -92.303 where: short stacking energy: -50.247 Base-Backbone interact. energy: -0.369 local terms energy: -55.620372 where: bonds (distance) C4'-P energy: -8.976 bonds (distance) P-C4' energy: -12.042 flat angles C4'-P-C4' energy: -13.049 flat angles P-C4'-P energy: -7.681 tors. eta vs tors. theta energy: -13.872 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: 7 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -165.386396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.386396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.386396 (E_RNA) where: Base-Base interactions energy: -97.730 where: short stacking energy: -52.758 Base-Backbone interact. energy: -0.132 local terms energy: -67.524003 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -15.345 flat angles C4'-P-C4' energy: -14.725 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -15.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -98.138050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.138050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.138050 (E_RNA) where: Base-Base interactions energy: -45.719 where: short stacking energy: -30.693 Base-Backbone interact. energy: -0.067 local terms energy: -52.352860 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -12.589 flat angles C4'-P-C4' energy: -15.465 flat angles P-C4'-P energy: -9.307 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: 10 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -84.312973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.312973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.312973 (E_RNA) where: Base-Base interactions energy: -37.720 where: short stacking energy: -35.698 Base-Backbone interact. energy: -0.171 local terms energy: -46.422241 where: bonds (distance) C4'-P energy: -9.938 bonds (distance) P-C4' energy: -13.314 flat angles C4'-P-C4' energy: -7.711 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: -6.819 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: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -82.038339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.038339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.038339 (E_RNA) where: Base-Base interactions energy: -35.371 where: short stacking energy: -22.892 Base-Backbone interact. energy: -0.101 local terms energy: -46.566635 where: bonds (distance) C4'-P energy: -9.362 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -8.644 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -3.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -263.265667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.265667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.265667 (E_RNA) where: Base-Base interactions energy: -187.709 where: short stacking energy: -68.902 Base-Backbone interact. energy: -0.306 local terms energy: -75.250422 where: bonds (distance) C4'-P energy: -14.484 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -14.278 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: 2 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -258.158130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.158130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.158130 (E_RNA) where: Base-Base interactions energy: -177.695 where: short stacking energy: -73.113 Base-Backbone interact. energy: -0.000 local terms energy: -80.462720 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -23.266 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: 54 Temperature: 1.000000 Total energy: -257.643383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.643383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.643383 (E_RNA) where: Base-Base interactions energy: -193.336 where: short stacking energy: -69.427 Base-Backbone interact. energy: -0.118 local terms energy: -64.189639 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -11.859 flat angles C4'-P-C4' energy: -16.396 flat angles P-C4'-P energy: -1.596 tors. eta vs tors. theta energy: -18.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -206.804828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.804828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.804828 (E_RNA) where: Base-Base interactions energy: -136.276 where: short stacking energy: -65.389 Base-Backbone interact. energy: -0.016 local terms energy: -70.513288 where: bonds (distance) C4'-P energy: -9.789 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -19.981 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: 6 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -243.267828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.267828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.267828 (E_RNA) where: Base-Base interactions energy: -180.296 where: short stacking energy: -62.306 Base-Backbone interact. energy: -0.042 local terms energy: -62.929739 where: bonds (distance) C4'-P energy: -12.522 bonds (distance) P-C4' energy: -11.440 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -7.290 tors. eta vs tors. theta energy: -16.929 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: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -147.957168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.957168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.957168 (E_RNA) where: Base-Base interactions energy: -88.132 where: short stacking energy: -45.900 Base-Backbone interact. energy: 2.098 local terms energy: -61.923117 where: bonds (distance) C4'-P energy: -11.106 bonds (distance) P-C4' energy: -13.677 flat angles C4'-P-C4' energy: -14.899 flat angles P-C4'-P energy: -7.820 tors. eta vs tors. theta energy: -14.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -145.605309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.605309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.605309 (E_RNA) where: Base-Base interactions energy: -91.090 where: short stacking energy: -48.439 Base-Backbone interact. energy: -0.009 local terms energy: -54.505780 where: bonds (distance) C4'-P energy: -10.629 bonds (distance) P-C4' energy: -16.060 flat angles C4'-P-C4' energy: -11.841 flat angles P-C4'-P energy: -6.571 tors. eta vs tors. theta energy: -9.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -82.691144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.691144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.691144 (E_RNA) where: Base-Base interactions energy: -31.514 where: short stacking energy: -31.514 Base-Backbone interact. energy: -0.172 local terms energy: -51.006068 where: bonds (distance) C4'-P energy: -10.955 bonds (distance) P-C4' energy: -13.258 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -6.852 tors. eta vs tors. theta energy: -5.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -81.481847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.481847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.481847 (E_RNA) where: Base-Base interactions energy: -32.037 where: short stacking energy: -30.318 Base-Backbone interact. energy: 0.243 local terms energy: -49.687472 where: bonds (distance) C4'-P energy: -10.394 bonds (distance) P-C4' energy: -11.467 flat angles C4'-P-C4' energy: -13.716 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -1.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -99.290932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.290932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.290932 (E_RNA) where: Base-Base interactions energy: -40.053 where: short stacking energy: -28.150 Base-Backbone interact. energy: -0.115 local terms energy: -59.122818 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -17.387 flat angles C4'-P-C4' energy: -11.888 flat angles P-C4'-P energy: -7.677 tors. eta vs tors. theta energy: -7.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -266.663010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.663010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.663010 (E_RNA) where: Base-Base interactions energy: -194.398 where: short stacking energy: -68.644 Base-Backbone interact. energy: -0.614 local terms energy: -71.650457 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -12.352 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: -16.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -268.098956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.098956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.098956 (E_RNA) where: Base-Base interactions energy: -196.838 where: short stacking energy: -78.072 Base-Backbone interact. energy: -0.119 local terms energy: -71.142359 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -13.093 flat angles P-C4'-P energy: -6.361 tors. eta vs tors. theta energy: -19.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -256.292257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.292257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.292257 (E_RNA) where: Base-Base interactions energy: -185.972 where: short stacking energy: -65.954 Base-Backbone interact. energy: -0.118 local terms energy: -70.202261 where: bonds (distance) C4'-P energy: -12.108 bonds (distance) P-C4' energy: -14.410 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -9.619 tors. eta vs tors. theta energy: -16.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -260.560810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.560810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.560810 (E_RNA) where: Base-Base interactions energy: -186.886 where: short stacking energy: -69.158 Base-Backbone interact. energy: -0.057 local terms energy: -73.617919 where: bonds (distance) C4'-P energy: -15.261 bonds (distance) P-C4' energy: -17.141 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -6.205 tors. eta vs tors. theta energy: -20.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -205.223483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.223483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.223483 (E_RNA) where: Base-Base interactions energy: -137.221 where: short stacking energy: -63.353 Base-Backbone interact. energy: -0.451 local terms energy: -67.551930 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -13.925 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -6.862 tors. eta vs tors. theta energy: -15.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -148.253989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.253989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.253989 (E_RNA) where: Base-Base interactions energy: -94.675 where: short stacking energy: -50.930 Base-Backbone interact. energy: -0.159 local terms energy: -53.419638 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -6.942 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -7.470 tors. eta vs tors. theta energy: -8.779 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: 55 Temperature: 1.200000 Total energy: -148.192429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.192429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.192429 (E_RNA) where: Base-Base interactions energy: -87.401 where: short stacking energy: -47.479 Base-Backbone interact. energy: -0.130 local terms energy: -60.661593 where: bonds (distance) C4'-P energy: -13.180 bonds (distance) P-C4' energy: -14.730 flat angles C4'-P-C4' energy: -14.100 flat angles P-C4'-P energy: -10.108 tors. eta vs tors. theta energy: -8.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -95.162511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.162511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.162511 (E_RNA) where: Base-Base interactions energy: -35.688 where: short stacking energy: -34.752 Base-Backbone interact. energy: -0.073 local terms energy: -59.401146 where: bonds (distance) C4'-P energy: -13.855 bonds (distance) P-C4' energy: -13.462 flat angles C4'-P-C4' energy: -12.328 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -9.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -81.106089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.106089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.106089 (E_RNA) where: Base-Base interactions energy: -43.529 where: short stacking energy: -23.635 Base-Backbone interact. energy: 0.079 local terms energy: -37.656794 where: bonds (distance) C4'-P energy: -10.220 bonds (distance) P-C4' energy: -12.802 flat angles C4'-P-C4' energy: -10.056 flat angles P-C4'-P energy: -7.305 tors. eta vs tors. theta energy: 2.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -72.293685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.293685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.293685 (E_RNA) where: Base-Base interactions energy: -25.010 where: short stacking energy: -25.010 Base-Backbone interact. energy: -0.106 local terms energy: -47.177114 where: bonds (distance) C4'-P energy: -10.157 bonds (distance) P-C4' energy: -13.341 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -5.266 tors. eta vs tors. theta energy: -2.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -269.892387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.892387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.892387 (E_RNA) where: Base-Base interactions energy: -188.900 where: short stacking energy: -75.868 Base-Backbone interact. energy: -0.074 local terms energy: -80.918875 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -14.692 flat angles C4'-P-C4' energy: -15.585 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -23.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -273.229240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.229240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.229240 (E_RNA) where: Base-Base interactions energy: -199.407 where: short stacking energy: -74.324 Base-Backbone interact. energy: -0.126 local terms energy: -73.696305 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -7.145 tors. eta vs tors. theta energy: -16.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -258.590439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.590439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.590439 (E_RNA) where: Base-Base interactions energy: -185.617 where: short stacking energy: -71.797 Base-Backbone interact. energy: -0.394 local terms energy: -72.579268 where: bonds (distance) C4'-P energy: -12.869 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -11.117 tors. eta vs tors. theta energy: -16.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -253.536006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.536006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.536006 (E_RNA) where: Base-Base interactions energy: -183.010 where: short stacking energy: -75.365 Base-Backbone interact. energy: 0.216 local terms energy: -70.742117 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -11.349 flat angles P-C4'-P energy: -4.803 tors. eta vs tors. theta energy: -24.223 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: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -203.288322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.288322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.288322 (E_RNA) where: Base-Base interactions energy: -129.332 where: short stacking energy: -58.851 Base-Backbone interact. energy: -0.044 local terms energy: -73.912313 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -14.136 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -16.378 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: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -144.413146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.413146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.413146 (E_RNA) where: Base-Base interactions energy: -87.483 where: short stacking energy: -52.541 Base-Backbone interact. energy: -0.203 local terms energy: -56.727316 where: bonds (distance) C4'-P energy: -12.306 bonds (distance) P-C4' energy: -12.426 flat angles C4'-P-C4' energy: -14.661 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -7.415 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: 7, replica: 9 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -129.537450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.537450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.537450 (E_RNA) where: Base-Base interactions energy: -74.442 where: short stacking energy: -34.152 Base-Backbone interact. energy: -0.012 local terms energy: -55.082982 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -10.772 flat angles C4'-P-C4' energy: -14.666 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -4.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -85.705601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.705601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.705601 (E_RNA) where: Base-Base interactions energy: -40.734 where: short stacking energy: -40.734 Base-Backbone interact. energy: 1.273 local terms energy: -46.245060 where: bonds (distance) C4'-P energy: -13.601 bonds (distance) P-C4' energy: -11.663 flat angles C4'-P-C4' energy: -9.725 flat angles P-C4'-P energy: -8.274 tors. eta vs tors. theta energy: -2.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -116.904720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.904720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.904720 (E_RNA) where: Base-Base interactions energy: -54.419 where: short stacking energy: -28.415 Base-Backbone interact. energy: -0.151 local terms energy: -62.334637 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -17.154 flat angles C4'-P-C4' energy: -14.293 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -6.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -82.287672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.287672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.287672 (E_RNA) where: Base-Base interactions energy: -37.417 where: short stacking energy: -25.249 Base-Backbone interact. energy: -0.355 local terms energy: -44.515892 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -15.735 flat angles C4'-P-C4' energy: -10.659 flat angles P-C4'-P energy: -6.772 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: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -265.696386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.696386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.696386 (E_RNA) where: Base-Base interactions energy: -191.263 where: short stacking energy: -77.966 Base-Backbone interact. energy: -0.111 local terms energy: -74.321545 where: bonds (distance) C4'-P energy: -13.519 bonds (distance) P-C4' energy: -13.282 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -21.913 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: 1 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -263.151503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.151503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.151503 (E_RNA) where: Base-Base interactions energy: -194.480 where: short stacking energy: -64.580 Base-Backbone interact. energy: -0.106 local terms energy: -68.566017 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -13.827 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -14.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -254.167049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.167049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.167049 (E_RNA) where: Base-Base interactions energy: -183.929 where: short stacking energy: -66.340 Base-Backbone interact. energy: -0.100 local terms energy: -70.138320 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -11.207 flat angles C4'-P-C4' energy: -15.554 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -16.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -253.017111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.017111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.017111 (E_RNA) where: Base-Base interactions energy: -179.954 where: short stacking energy: -75.396 Base-Backbone interact. energy: -0.365 local terms energy: -72.697939 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -7.985 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -18.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -207.644995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.644995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.644995 (E_RNA) where: Base-Base interactions energy: -140.838 where: short stacking energy: -68.874 Base-Backbone interact. energy: -0.473 local terms energy: -66.333015 where: bonds (distance) C4'-P energy: -9.948 bonds (distance) P-C4' energy: -11.000 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -10.653 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: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -127.369699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.369699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.369699 (E_RNA) where: Base-Base interactions energy: -68.895 where: short stacking energy: -42.200 Base-Backbone interact. energy: -0.203 local terms energy: -58.272335 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -12.329 flat angles C4'-P-C4' energy: -8.739 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -12.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -167.604930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.604930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.604930 (E_RNA) where: Base-Base interactions energy: -105.613 where: short stacking energy: -51.019 Base-Backbone interact. energy: -0.549 local terms energy: -61.443732 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -12.628 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -6.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -85.274502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.274502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.274502 (E_RNA) where: Base-Base interactions energy: -34.731 where: short stacking energy: -34.731 Base-Backbone interact. energy: -0.158 local terms energy: -50.385981 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -15.587 flat angles C4'-P-C4' energy: -10.596 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -1.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -86.458520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.458520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.458520 (E_RNA) where: Base-Base interactions energy: -35.154 where: short stacking energy: -35.154 Base-Backbone interact. energy: 0.039 local terms energy: -51.343881 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -11.892 flat angles P-C4'-P energy: -3.571 tors. eta vs tors. theta energy: -5.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -87.883694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.883694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.883694 (E_RNA) where: Base-Base interactions energy: -30.222 where: short stacking energy: -20.593 Base-Backbone interact. energy: -0.046 local terms energy: -57.616121 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -12.866 flat angles C4'-P-C4' energy: -10.690 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -6.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -257.965233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.965233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.965233 (E_RNA) where: Base-Base interactions energy: -187.465 where: short stacking energy: -65.453 Base-Backbone interact. energy: -0.191 local terms energy: -70.308642 where: bonds (distance) C4'-P energy: -11.388 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -18.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -264.008207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.008207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.008207 (E_RNA) where: Base-Base interactions energy: -192.312 where: short stacking energy: -75.763 Base-Backbone interact. energy: -0.241 local terms energy: -71.454784 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -11.837 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -19.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -258.345060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.345060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.345060 (E_RNA) where: Base-Base interactions energy: -177.021 where: short stacking energy: -69.006 Base-Backbone interact. energy: -0.029 local terms energy: -81.294671 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -16.189 flat angles P-C4'-P energy: -8.706 tors. eta vs tors. theta energy: -22.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -247.469232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.469232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.469232 (E_RNA) where: Base-Base interactions energy: -181.021 where: short stacking energy: -64.869 Base-Backbone interact. energy: -0.187 local terms energy: -66.261053 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -14.053 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -10.062 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: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -201.088259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.088259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.088259 (E_RNA) where: Base-Base interactions energy: -142.139 where: short stacking energy: -69.186 Base-Backbone interact. energy: -0.456 local terms energy: -58.493573 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -11.595 flat angles C4'-P-C4' energy: -9.463 flat angles P-C4'-P energy: -6.154 tors. eta vs tors. theta energy: -16.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -102.094094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.094094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.094094 (E_RNA) where: Base-Base interactions energy: -52.615 where: short stacking energy: -16.767 Base-Backbone interact. energy: -0.446 local terms energy: -49.032986 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -5.087 tors. eta vs tors. theta energy: 2.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -153.500889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.500889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.500889 (E_RNA) where: Base-Base interactions energy: -116.483 where: short stacking energy: -52.988 Base-Backbone interact. energy: -0.763 local terms energy: -36.254319 where: bonds (distance) C4'-P energy: -11.938 bonds (distance) P-C4' energy: -3.946 flat angles C4'-P-C4' energy: -11.546 flat angles P-C4'-P energy: -1.292 tors. eta vs tors. theta energy: -7.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -90.407281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.407281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.407281 (E_RNA) where: Base-Base interactions energy: -39.136 where: short stacking energy: -35.129 Base-Backbone interact. energy: -0.995 local terms energy: -50.276405 where: bonds (distance) C4'-P energy: -12.339 bonds (distance) P-C4' energy: -7.132 flat angles C4'-P-C4' energy: -12.840 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -9.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -92.347486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.347486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.347486 (E_RNA) where: Base-Base interactions energy: -41.838 where: short stacking energy: -39.294 Base-Backbone interact. energy: -0.005 local terms energy: -50.503784 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -13.637 flat angles C4'-P-C4' energy: -9.961 flat angles P-C4'-P energy: -1.894 tors. eta vs tors. theta energy: -10.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -77.997115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.997115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.997115 (E_RNA) where: Base-Base interactions energy: -24.500 where: short stacking energy: -24.085 Base-Backbone interact. energy: -0.020 local terms energy: -53.477332 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -13.013 flat angles P-C4'-P energy: -8.514 tors. eta vs tors. theta energy: -4.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -275.627115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.627115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.627115 (E_RNA) where: Base-Base interactions energy: -200.431 where: short stacking energy: -77.085 Base-Backbone interact. energy: -0.408 local terms energy: -74.787785 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -5.222 tors. eta vs tors. theta energy: -17.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -260.359901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.359901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.359901 (E_RNA) where: Base-Base interactions energy: -186.784 where: short stacking energy: -76.058 Base-Backbone interact. energy: -0.028 local terms energy: -73.548412 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -12.532 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -19.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -256.224459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.224459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.224459 (E_RNA) where: Base-Base interactions energy: -181.321 where: short stacking energy: -65.636 Base-Backbone interact. energy: -0.164 local terms energy: -74.739555 where: bonds (distance) C4'-P energy: -12.033 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -17.015 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: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -265.136999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.136999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.136999 (E_RNA) where: Base-Base interactions energy: -199.513 where: short stacking energy: -72.005 Base-Backbone interact. energy: -0.122 local terms energy: -65.501635 where: bonds (distance) C4'-P energy: -10.937 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -15.114 flat angles P-C4'-P energy: -8.474 tors. eta vs tors. theta energy: -16.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -199.791535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.791535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.791535 (E_RNA) where: Base-Base interactions energy: -131.639 where: short stacking energy: -56.968 Base-Backbone interact. energy: -0.373 local terms energy: -67.779898 where: bonds (distance) C4'-P energy: -12.025 bonds (distance) P-C4' energy: -16.858 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -14.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -171.721702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.721702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.721702 (E_RNA) where: Base-Base interactions energy: -103.312 where: short stacking energy: -59.135 Base-Backbone interact. energy: -0.361 local terms energy: -68.048875 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -13.108 flat angles C4'-P-C4' energy: -17.098 flat angles P-C4'-P energy: -10.663 tors. eta vs tors. theta energy: -12.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -94.378608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.378608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.378608 (E_RNA) where: Base-Base interactions energy: -32.439 where: short stacking energy: -32.439 Base-Backbone interact. energy: -0.017 local terms energy: -61.923057 where: bonds (distance) C4'-P energy: -16.246 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -13.397 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -6.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -85.780156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.780156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.780156 (E_RNA) where: Base-Base interactions energy: -35.456 where: short stacking energy: -35.456 Base-Backbone interact. energy: -0.179 local terms energy: -50.145348 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -14.008 flat angles C4'-P-C4' energy: -8.190 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -5.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -84.682527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.682527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.682527 (E_RNA) where: Base-Base interactions energy: -41.105 where: short stacking energy: -31.789 Base-Backbone interact. energy: -0.222 local terms energy: -43.355290 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -12.734 flat angles C4'-P-C4' energy: -11.611 flat angles P-C4'-P energy: -4.523 tors. eta vs tors. theta energy: -0.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -78.148307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.148307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.148307 (E_RNA) where: Base-Base interactions energy: -32.152 where: short stacking energy: -31.366 Base-Backbone interact. energy: -0.112 local terms energy: -45.884348 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -8.864 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -5.111 tors. eta vs tors. theta energy: -0.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -267.407718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.407718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.407718 (E_RNA) where: Base-Base interactions energy: -183.531 where: short stacking energy: -73.614 Base-Backbone interact. energy: -0.135 local terms energy: -83.741468 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -16.893 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -21.254 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: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -270.020614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.020614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.020614 (E_RNA) where: Base-Base interactions energy: -197.615 where: short stacking energy: -69.173 Base-Backbone interact. energy: -0.438 local terms energy: -71.968379 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -18.998 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: 5 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -252.254713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.254713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.254713 (E_RNA) where: Base-Base interactions energy: -187.608 where: short stacking energy: -71.270 Base-Backbone interact. energy: -0.075 local terms energy: -64.571319 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -11.927 flat angles C4'-P-C4' energy: -13.936 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -13.445 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: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -250.325014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.325014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.325014 (E_RNA) where: Base-Base interactions energy: -181.811 where: short stacking energy: -65.401 Base-Backbone interact. energy: -0.119 local terms energy: -68.394942 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -4.605 tors. eta vs tors. theta energy: -14.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -206.586958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.586958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.586958 (E_RNA) where: Base-Base interactions energy: -136.450 where: short stacking energy: -68.918 Base-Backbone interact. energy: -0.699 local terms energy: -69.437170 where: bonds (distance) C4'-P energy: -11.516 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -14.009 flat angles P-C4'-P energy: -7.164 tors. eta vs tors. theta energy: -18.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -158.618123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.618123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.618123 (E_RNA) where: Base-Base interactions energy: -101.775 where: short stacking energy: -56.472 Base-Backbone interact. energy: -0.060 local terms energy: -56.782489 where: bonds (distance) C4'-P energy: -4.772 bonds (distance) P-C4' energy: -10.749 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -14.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -87.022489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.022489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.022489 (E_RNA) where: Base-Base interactions energy: -29.955 where: short stacking energy: -21.092 Base-Backbone interact. energy: -0.097 local terms energy: -56.970098 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -0.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -93.147455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.147455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.147455 (E_RNA) where: Base-Base interactions energy: -47.691 where: short stacking energy: -22.875 Base-Backbone interact. energy: 1.873 local terms energy: -47.328496 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -14.323 flat angles C4'-P-C4' energy: -13.458 flat angles P-C4'-P energy: -6.193 tors. eta vs tors. theta energy: 2.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -75.683944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.683944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.683944 (E_RNA) where: Base-Base interactions energy: -18.294 where: short stacking energy: -18.294 Base-Backbone interact. energy: -1.054 local terms energy: -56.336205 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -12.519 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -2.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -71.871101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.871101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.871101 (E_RNA) where: Base-Base interactions energy: -29.013 where: short stacking energy: -24.716 Base-Backbone interact. energy: 0.153 local terms energy: -43.010843 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -7.926 flat angles C4'-P-C4' energy: -12.445 flat angles P-C4'-P energy: -6.709 tors. eta vs tors. theta energy: -1.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -267.439065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.439065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.439065 (E_RNA) where: Base-Base interactions energy: -190.945 where: short stacking energy: -77.657 Base-Backbone interact. energy: -0.058 local terms energy: -76.435668 where: bonds (distance) C4'-P energy: -17.432 bonds (distance) P-C4' energy: -13.305 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -9.744 tors. eta vs tors. theta energy: -20.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -273.215500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.215500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.215500 (E_RNA) where: Base-Base interactions energy: -199.683 where: short stacking energy: -67.969 Base-Backbone interact. energy: -0.159 local terms energy: -73.374038 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -6.593 tors. eta vs tors. theta energy: -18.466 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: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -254.107630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.107630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.107630 (E_RNA) where: Base-Base interactions energy: -179.688 where: short stacking energy: -69.470 Base-Backbone interact. energy: -0.090 local terms energy: -74.329329 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -16.256 flat angles P-C4'-P energy: -8.437 tors. eta vs tors. theta energy: -19.075 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: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -244.849133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.849133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.849133 (E_RNA) where: Base-Base interactions energy: -176.944 where: short stacking energy: -69.169 Base-Backbone interact. energy: -0.090 local terms energy: -67.814992 where: bonds (distance) C4'-P energy: -12.731 bonds (distance) P-C4' energy: -12.077 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -17.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -214.492053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.492053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.492053 (E_RNA) where: Base-Base interactions energy: -141.614 where: short stacking energy: -66.733 Base-Backbone interact. energy: -1.217 local terms energy: -71.661296 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -14.264 flat angles P-C4'-P energy: -12.739 tors. eta vs tors. theta energy: -16.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -143.849743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.849743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.849743 (E_RNA) where: Base-Base interactions energy: -91.556 where: short stacking energy: -39.988 Base-Backbone interact. energy: 1.310 local terms energy: -53.603817 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -10.958 flat angles C4'-P-C4' energy: -10.840 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -5.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -92.083864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.083864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.083864 (E_RNA) where: Base-Base interactions energy: -42.005 where: short stacking energy: -23.568 Base-Backbone interact. energy: -0.194 local terms energy: -49.885639 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -10.759 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -7.615 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: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -84.646908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.646908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.646908 (E_RNA) where: Base-Base interactions energy: -34.993 where: short stacking energy: -33.409 Base-Backbone interact. energy: -1.373 local terms energy: -48.281097 where: bonds (distance) C4'-P energy: -8.800 bonds (distance) P-C4' energy: -14.153 flat angles C4'-P-C4' energy: -11.812 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -2.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -125.135260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.135260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.135260 (E_RNA) where: Base-Base interactions energy: -74.960 where: short stacking energy: -36.590 Base-Backbone interact. energy: -0.798 local terms energy: -49.377799 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -6.154 flat angles P-C4'-P energy: -6.475 tors. eta vs tors. theta energy: -7.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -77.987532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.987532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.987532 (E_RNA) where: Base-Base interactions energy: -24.891 where: short stacking energy: -24.891 Base-Backbone interact. energy: -0.229 local terms energy: -52.867796 where: bonds (distance) C4'-P energy: -13.023 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -10.792 flat angles P-C4'-P energy: -8.545 tors. eta vs tors. theta energy: -4.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -278.172961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.172961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.172961 (E_RNA) where: Base-Base interactions energy: -203.355 where: short stacking energy: -72.082 Base-Backbone interact. energy: -0.052 local terms energy: -74.765528 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -15.988 flat angles P-C4'-P energy: -9.635 tors. eta vs tors. theta energy: -16.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -261.882914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.882914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.882914 (E_RNA) where: Base-Base interactions energy: -182.846 where: short stacking energy: -72.816 Base-Backbone interact. energy: 0.267 local terms energy: -79.303661 where: bonds (distance) C4'-P energy: -15.702 bonds (distance) P-C4' energy: -11.797 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -20.344 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: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -256.619172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.619172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.619172 (E_RNA) where: Base-Base interactions energy: -179.481 where: short stacking energy: -76.152 Base-Backbone interact. energy: -0.001 local terms energy: -77.137288 where: bonds (distance) C4'-P energy: -13.588 bonds (distance) P-C4' energy: -15.274 flat angles C4'-P-C4' energy: -13.553 flat angles P-C4'-P energy: -13.742 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: 4, replica: 2 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -253.971224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.971224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.971224 (E_RNA) where: Base-Base interactions energy: -186.877 where: short stacking energy: -69.252 Base-Backbone interact. energy: -0.167 local terms energy: -66.926523 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -14.471 flat angles C4'-P-C4' energy: -14.392 flat angles P-C4'-P energy: -7.034 tors. eta vs tors. theta energy: -17.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -207.627670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.627670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.627670 (E_RNA) where: Base-Base interactions energy: -134.334 where: short stacking energy: -68.256 Base-Backbone interact. energy: -0.008 local terms energy: -73.285451 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -13.839 flat angles C4'-P-C4' energy: -15.914 flat angles P-C4'-P energy: -9.917 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: 6, replica: 7 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -159.946783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.946783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.946783 (E_RNA) where: Base-Base interactions energy: -100.538 where: short stacking energy: -44.816 Base-Backbone interact. energy: -0.173 local terms energy: -59.236162 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -14.192 flat angles C4'-P-C4' energy: -13.666 flat angles P-C4'-P energy: -5.932 tors. eta vs tors. theta energy: -11.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -97.504334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.504334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.504334 (E_RNA) where: Base-Base interactions energy: -39.657 where: short stacking energy: -33.356 Base-Backbone interact. energy: -0.097 local terms energy: -57.750320 where: bonds (distance) C4'-P energy: -12.048 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -13.783 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -4.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -86.263759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.263759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.263759 (E_RNA) where: Base-Base interactions energy: -41.778 where: short stacking energy: -19.996 Base-Backbone interact. energy: -0.150 local terms energy: -44.335401 where: bonds (distance) C4'-P energy: -11.528 bonds (distance) P-C4' energy: -10.129 flat angles C4'-P-C4' energy: -12.540 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: 0.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -97.611081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.611081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.611081 (E_RNA) where: Base-Base interactions energy: -51.329 where: short stacking energy: -34.049 Base-Backbone interact. energy: -0.031 local terms energy: -46.250877 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -11.327 flat angles C4'-P-C4' energy: -12.873 flat angles P-C4'-P energy: -7.209 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: 10, replica: 9 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -110.187602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.187602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.187602 (E_RNA) where: Base-Base interactions energy: -66.309 where: short stacking energy: -31.882 Base-Backbone interact. energy: -0.181 local terms energy: -43.697033 where: bonds (distance) C4'-P energy: -7.897 bonds (distance) P-C4' energy: -13.512 flat angles C4'-P-C4' energy: -11.336 flat angles P-C4'-P energy: -5.965 tors. eta vs tors. theta energy: -4.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -273.822946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.822946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.822946 (E_RNA) where: Base-Base interactions energy: -202.350 where: short stacking energy: -74.954 Base-Backbone interact. energy: -0.185 local terms energy: -71.287906 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -17.770 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: 2, replica: 5 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -265.757586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.757586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.757586 (E_RNA) where: Base-Base interactions energy: -180.375 where: short stacking energy: -75.232 Base-Backbone interact. energy: -0.020 local terms energy: -85.362845 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -11.500 tors. eta vs tors. theta energy: -22.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -260.147557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.147557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.147557 (E_RNA) where: Base-Base interactions energy: -181.492 where: short stacking energy: -74.014 Base-Backbone interact. energy: -0.032 local terms energy: -78.624020 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -12.580 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: -24.316 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: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -260.259119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.259119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.259119 (E_RNA) where: Base-Base interactions energy: -185.227 where: short stacking energy: -73.257 Base-Backbone interact. energy: -0.111 local terms energy: -74.921046 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -13.245 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -21.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -204.459520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.459520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.459520 (E_RNA) where: Base-Base interactions energy: -132.863 where: short stacking energy: -65.675 Base-Backbone interact. energy: -0.064 local terms energy: -71.531989 where: bonds (distance) C4'-P energy: -11.171 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -11.009 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: 6, replica: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -149.532762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.532762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.532762 (E_RNA) where: Base-Base interactions energy: -92.098 where: short stacking energy: -51.025 Base-Backbone interact. energy: 1.394 local terms energy: -58.828914 where: bonds (distance) C4'-P energy: -10.865 bonds (distance) P-C4' energy: -17.761 flat angles C4'-P-C4' energy: -14.321 flat angles P-C4'-P energy: -6.938 tors. eta vs tors. theta energy: -8.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -99.290068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.290068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.290068 (E_RNA) where: Base-Base interactions energy: -39.691 where: short stacking energy: -39.691 Base-Backbone interact. energy: -0.077 local terms energy: -59.522287 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -14.507 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -2.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -86.375284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.375284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.375284 (E_RNA) where: Base-Base interactions energy: -34.867 where: short stacking energy: -32.602 Base-Backbone interact. energy: -0.012 local terms energy: -51.496105 where: bonds (distance) C4'-P energy: -15.303 bonds (distance) P-C4' energy: -13.666 flat angles C4'-P-C4' energy: -10.527 flat angles P-C4'-P energy: -8.539 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: 9, replica: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -98.664033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.664033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.664033 (E_RNA) where: Base-Base interactions energy: -55.633 where: short stacking energy: -26.372 Base-Backbone interact. energy: -0.111 local terms energy: -42.919726 where: bonds (distance) C4'-P energy: -12.601 bonds (distance) P-C4' energy: -13.274 flat angles C4'-P-C4' energy: -11.582 flat angles P-C4'-P energy: -4.767 tors. eta vs tors. theta energy: -0.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -133.820400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.820400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.820400 (E_RNA) where: Base-Base interactions energy: -85.612 where: short stacking energy: -35.838 Base-Backbone interact. energy: 1.936 local terms energy: -50.144811 where: bonds (distance) C4'-P energy: -12.585 bonds (distance) P-C4' energy: -11.006 flat angles C4'-P-C4' energy: -8.710 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -8.501 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: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -279.727017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.727017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.727017 (E_RNA) where: Base-Base interactions energy: -206.982 where: short stacking energy: -75.477 Base-Backbone interact. energy: -0.101 local terms energy: -72.643302 where: bonds (distance) C4'-P energy: -11.793 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -18.541 flat angles P-C4'-P energy: -6.422 tors. eta vs tors. theta energy: -17.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -251.886734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.886734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.886734 (E_RNA) where: Base-Base interactions energy: -169.635 where: short stacking energy: -70.249 Base-Backbone interact. energy: -0.008 local terms energy: -82.244157 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -15.641 flat angles C4'-P-C4' energy: -18.161 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -20.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -267.800112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.800112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.800112 (E_RNA) where: Base-Base interactions energy: -197.131 where: short stacking energy: -78.249 Base-Backbone interact. energy: -0.075 local terms energy: -70.594435 where: bonds (distance) C4'-P energy: -10.870 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -13.893 flat angles P-C4'-P energy: -7.724 tors. eta vs tors. theta energy: -22.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -255.381941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.381941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.381941 (E_RNA) where: Base-Base interactions energy: -187.695 where: short stacking energy: -76.278 Base-Backbone interact. energy: -0.001 local terms energy: -67.685334 where: bonds (distance) C4'-P energy: -8.769 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -7.665 tors. eta vs tors. theta energy: -18.177 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: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -196.874268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.874268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.874268 (E_RNA) where: Base-Base interactions energy: -126.640 where: short stacking energy: -54.221 Base-Backbone interact. energy: -0.117 local terms energy: -70.117724 where: bonds (distance) C4'-P energy: -14.616 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -13.347 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: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -158.988056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.988056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.988056 (E_RNA) where: Base-Base interactions energy: -100.853 where: short stacking energy: -56.555 Base-Backbone interact. energy: -0.011 local terms energy: -58.123661 where: bonds (distance) C4'-P energy: -9.284 bonds (distance) P-C4' energy: -13.852 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -9.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -102.131135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.131135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.131135 (E_RNA) where: Base-Base interactions energy: -45.862 where: short stacking energy: -31.689 Base-Backbone interact. energy: -0.092 local terms energy: -56.177315 where: bonds (distance) C4'-P energy: -12.114 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -12.834 flat angles P-C4'-P energy: -7.666 tors. eta vs tors. theta energy: -5.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -91.231449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.231449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.231449 (E_RNA) where: Base-Base interactions energy: -33.965 where: short stacking energy: -33.965 Base-Backbone interact. energy: -0.032 local terms energy: -57.233788 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -2.967 tors. eta vs tors. theta energy: -8.843 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: 9 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -126.588267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.588267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.588267 (E_RNA) where: Base-Base interactions energy: -77.468 where: short stacking energy: -36.441 Base-Backbone interact. energy: -0.216 local terms energy: -48.904088 where: bonds (distance) C4'-P energy: -8.597 bonds (distance) P-C4' energy: -12.024 flat angles C4'-P-C4' energy: -11.447 flat angles P-C4'-P energy: -11.300 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: 10, replica: 4 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -80.906504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.906504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.906504 (E_RNA) where: Base-Base interactions energy: -32.132 where: short stacking energy: -27.368 Base-Backbone interact. energy: 0.455 local terms energy: -49.228912 where: bonds (distance) C4'-P energy: -12.094 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -8.845 flat angles P-C4'-P energy: -7.279 tors. eta vs tors. theta energy: -2.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -276.890747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.890747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.890747 (E_RNA) where: Base-Base interactions energy: -207.284 where: short stacking energy: -72.362 Base-Backbone interact. energy: -0.095 local terms energy: -69.511129 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -14.426 flat angles P-C4'-P energy: -7.406 tors. eta vs tors. theta energy: -15.305 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: 5 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -263.365991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.365991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.365991 (E_RNA) where: Base-Base interactions energy: -183.942 where: short stacking energy: -77.698 Base-Backbone interact. energy: -0.225 local terms energy: -79.199605 where: bonds (distance) C4'-P energy: -12.504 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -21.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -251.800645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.800645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.800645 (E_RNA) where: Base-Base interactions energy: -182.694 where: short stacking energy: -69.540 Base-Backbone interact. energy: -0.375 local terms energy: -68.731483 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -15.879 flat angles C4'-P-C4' energy: -9.018 flat angles P-C4'-P energy: -7.873 tors. eta vs tors. theta energy: -21.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -254.465795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.465795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.465795 (E_RNA) where: Base-Base interactions energy: -179.620 where: short stacking energy: -77.237 Base-Backbone interact. energy: -0.452 local terms energy: -74.393830 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -12.756 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -10.340 tors. eta vs tors. theta energy: -19.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -201.329229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.329229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.329229 (E_RNA) where: Base-Base interactions energy: -141.966 where: short stacking energy: -55.469 Base-Backbone interact. energy: -0.089 local terms energy: -59.274139 where: bonds (distance) C4'-P energy: -8.527 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -11.799 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -9.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -162.080496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.080496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.080496 (E_RNA) where: Base-Base interactions energy: -97.887 where: short stacking energy: -51.005 Base-Backbone interact. energy: 0.229 local terms energy: -64.422687 where: bonds (distance) C4'-P energy: -15.002 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -7.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -112.243912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.243912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.243912 (E_RNA) where: Base-Base interactions energy: -51.690 where: short stacking energy: -43.260 Base-Backbone interact. energy: -0.144 local terms energy: -60.409655 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -14.940 flat angles C4'-P-C4' energy: -14.935 flat angles P-C4'-P energy: -3.862 tors. eta vs tors. theta energy: -12.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -116.388204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.388204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.388204 (E_RNA) where: Base-Base interactions energy: -58.651 where: short stacking energy: -25.161 Base-Backbone interact. energy: -0.082 local terms energy: -57.655021 where: bonds (distance) C4'-P energy: -13.142 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -10.763 tors. eta vs tors. theta energy: -2.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -87.355727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.355727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.355727 (E_RNA) where: Base-Base interactions energy: -35.092 where: short stacking energy: -35.092 Base-Backbone interact. energy: -0.190 local terms energy: -52.073865 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -10.641 flat angles C4'-P-C4' energy: -11.058 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -6.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -77.867165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.867165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.867165 (E_RNA) where: Base-Base interactions energy: -26.274 where: short stacking energy: -26.274 Base-Backbone interact. energy: -1.036 local terms energy: -50.556887 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -9.535 flat angles P-C4'-P energy: -5.954 tors. eta vs tors. theta energy: -4.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -276.315439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.315439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.315439 (E_RNA) where: Base-Base interactions energy: -202.738 where: short stacking energy: -73.250 Base-Backbone interact. energy: -0.107 local terms energy: -73.470462 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -17.374 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -14.352 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: 5 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -262.665759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.665759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.665759 (E_RNA) where: Base-Base interactions energy: -189.384 where: short stacking energy: -74.497 Base-Backbone interact. energy: -0.003 local terms energy: -73.279063 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -16.372 flat angles P-C4'-P energy: -0.983 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: 3, replica: 6 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -254.378055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.378055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.378055 (E_RNA) where: Base-Base interactions energy: -175.184 where: short stacking energy: -75.876 Base-Backbone interact. energy: -0.293 local terms energy: -78.901507 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -18.404 flat angles C4'-P-C4' energy: -13.226 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -18.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -254.738474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.738474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.738474 (E_RNA) where: Base-Base interactions energy: -175.049 where: short stacking energy: -68.435 Base-Backbone interact. energy: -0.955 local terms energy: -78.734788 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -14.444 flat angles P-C4'-P energy: -14.528 tors. eta vs tors. theta energy: -17.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -202.098837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.098837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.098837 (E_RNA) where: Base-Base interactions energy: -139.572 where: short stacking energy: -59.172 Base-Backbone interact. energy: -0.028 local terms energy: -62.498384 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -10.750 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -7.373 tors. eta vs tors. theta energy: -13.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -160.022233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.022233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.022233 (E_RNA) where: Base-Base interactions energy: -101.897 where: short stacking energy: -57.761 Base-Backbone interact. energy: -0.007 local terms energy: -58.118642 where: bonds (distance) C4'-P energy: -10.891 bonds (distance) P-C4' energy: -12.861 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -9.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -95.670775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.670775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.670775 (E_RNA) where: Base-Base interactions energy: -40.879 where: short stacking energy: -30.896 Base-Backbone interact. energy: -0.404 local terms energy: -54.387768 where: bonds (distance) C4'-P energy: -11.238 bonds (distance) P-C4' energy: -14.225 flat angles C4'-P-C4' energy: -9.267 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -6.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -93.921780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.921780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.921780 (E_RNA) where: Base-Base interactions energy: -36.936 where: short stacking energy: -36.936 Base-Backbone interact. energy: -0.028 local terms energy: -56.957178 where: bonds (distance) C4'-P energy: -8.324 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -7.061 tors. eta vs tors. theta energy: -9.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -79.390457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.390457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.390457 (E_RNA) where: Base-Base interactions energy: -31.900 where: short stacking energy: -28.058 Base-Backbone interact. energy: -0.088 local terms energy: -47.402943 where: bonds (distance) C4'-P energy: -15.647 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -9.854 flat angles P-C4'-P energy: -5.932 tors. eta vs tors. theta energy: -1.607 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: 10 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -80.737860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.737860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.737860 (E_RNA) where: Base-Base interactions energy: -33.838 where: short stacking energy: -31.643 Base-Backbone interact. energy: -0.279 local terms energy: -46.621143 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -12.454 flat angles C4'-P-C4' energy: -11.219 flat angles P-C4'-P energy: -5.477 tors. eta vs tors. theta energy: -3.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -280.344648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.344648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.344648 (E_RNA) where: Base-Base interactions energy: -205.086 where: short stacking energy: -72.668 Base-Backbone interact. energy: -0.172 local terms energy: -75.086685 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -14.936 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -16.518 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: 6 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -253.807154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.807154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.807154 (E_RNA) where: Base-Base interactions energy: -175.567 where: short stacking energy: -70.203 Base-Backbone interact. energy: -0.025 local terms energy: -78.214780 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -14.056 flat angles C4'-P-C4' energy: -16.262 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -20.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -255.032784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.032784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.032784 (E_RNA) where: Base-Base interactions energy: -189.052 where: short stacking energy: -67.802 Base-Backbone interact. energy: -0.119 local terms energy: -65.861789 where: bonds (distance) C4'-P energy: -10.357 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -14.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -254.118068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.118068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.118068 (E_RNA) where: Base-Base interactions energy: -177.479 where: short stacking energy: -66.939 Base-Backbone interact. energy: -0.978 local terms energy: -75.661769 where: bonds (distance) C4'-P energy: -14.570 bonds (distance) P-C4' energy: -15.979 flat angles C4'-P-C4' energy: -15.742 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -17.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -187.914978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.914978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.914978 (E_RNA) where: Base-Base interactions energy: -122.604 where: short stacking energy: -52.933 Base-Backbone interact. energy: -0.101 local terms energy: -65.209692 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -9.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -164.018247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.018247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.018247 (E_RNA) where: Base-Base interactions energy: -100.909 where: short stacking energy: -46.055 Base-Backbone interact. energy: -0.079 local terms energy: -63.029465 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -10.223 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -12.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -100.307236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.307236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.307236 (E_RNA) where: Base-Base interactions energy: -48.369 where: short stacking energy: -28.952 Base-Backbone interact. energy: -0.142 local terms energy: -51.795990 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -12.194 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -0.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -101.468322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.468322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.468322 (E_RNA) where: Base-Base interactions energy: -40.673 where: short stacking energy: -40.673 Base-Backbone interact. energy: 0.577 local terms energy: -61.372924 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -7.741 tors. eta vs tors. theta energy: -7.722 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: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -83.361003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.361003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.361003 (E_RNA) where: Base-Base interactions energy: -34.408 where: short stacking energy: -26.767 Base-Backbone interact. energy: -0.072 local terms energy: -48.881012 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -10.078 flat angles P-C4'-P energy: -3.512 tors. eta vs tors. theta energy: -5.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -79.272569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.272569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.272569 (E_RNA) where: Base-Base interactions energy: -27.714 where: short stacking energy: -27.714 Base-Backbone interact. energy: -0.119 local terms energy: -51.439195 where: bonds (distance) C4'-P energy: -12.906 bonds (distance) P-C4' energy: -11.964 flat angles C4'-P-C4' energy: -12.972 flat angles P-C4'-P energy: -7.902 tors. eta vs tors. theta energy: -5.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -274.207460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.207460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.207460 (E_RNA) where: Base-Base interactions energy: -198.811 where: short stacking energy: -70.438 Base-Backbone interact. energy: -0.162 local terms energy: -75.234093 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -5.949 tors. eta vs tors. theta energy: -19.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -259.332782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.332782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.332782 (E_RNA) where: Base-Base interactions energy: -181.782 where: short stacking energy: -69.924 Base-Backbone interact. energy: -0.067 local terms energy: -77.484026 where: bonds (distance) C4'-P energy: -12.579 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -11.013 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: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -254.071064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.071064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.071064 (E_RNA) where: Base-Base interactions energy: -180.912 where: short stacking energy: -64.278 Base-Backbone interact. energy: -0.044 local terms energy: -73.115064 where: bonds (distance) C4'-P energy: -13.701 bonds (distance) P-C4' energy: -17.026 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -15.365 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: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -251.193342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.193342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.193342 (E_RNA) where: Base-Base interactions energy: -180.161 where: short stacking energy: -75.955 Base-Backbone interact. energy: -0.010 local terms energy: -71.022582 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -12.495 flat angles C4'-P-C4' energy: -14.974 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -18.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -191.322163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.322163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.322163 (E_RNA) where: Base-Base interactions energy: -134.994 where: short stacking energy: -58.869 Base-Backbone interact. energy: -0.454 local terms energy: -55.874454 where: bonds (distance) C4'-P energy: -8.684 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -14.972 flat angles P-C4'-P energy: -5.180 tors. eta vs tors. theta energy: -12.056 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: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -156.886243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.886243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.886243 (E_RNA) where: Base-Base interactions energy: -104.074 where: short stacking energy: -40.716 Base-Backbone interact. energy: -0.774 local terms energy: -52.037729 where: bonds (distance) C4'-P energy: -12.303 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -12.518 flat angles P-C4'-P energy: -7.313 tors. eta vs tors. theta energy: -4.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -116.016426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.016426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.016426 (E_RNA) where: Base-Base interactions energy: -60.153 where: short stacking energy: -35.036 Base-Backbone interact. energy: -0.143 local terms energy: -55.720625 where: bonds (distance) C4'-P energy: -10.588 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -2.298 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: 68 Temperature: 1.250000 Total energy: -92.336208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.336208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.336208 (E_RNA) where: Base-Base interactions energy: -43.834 where: short stacking energy: -29.997 Base-Backbone interact. energy: -0.099 local terms energy: -48.403703 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -8.767 flat angles P-C4'-P energy: -4.107 tors. eta vs tors. theta energy: -5.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -96.428878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.428878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.428878 (E_RNA) where: Base-Base interactions energy: -48.450 where: short stacking energy: -24.694 Base-Backbone interact. energy: -0.151 local terms energy: -47.828579 where: bonds (distance) C4'-P energy: -10.014 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: 2.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -87.930936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.930936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.930936 (E_RNA) where: Base-Base interactions energy: -38.645 where: short stacking energy: -33.436 Base-Backbone interact. energy: -0.048 local terms energy: -49.237950 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -12.218 flat angles C4'-P-C4' energy: -13.088 flat angles P-C4'-P energy: -7.602 tors. eta vs tors. theta energy: -3.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -275.430539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.430539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.430539 (E_RNA) where: Base-Base interactions energy: -206.487 where: short stacking energy: -76.469 Base-Backbone interact. energy: -0.147 local terms energy: -68.795696 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -4.422 tors. eta vs tors. theta energy: -16.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -257.790720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.790720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.790720 (E_RNA) where: Base-Base interactions energy: -182.380 where: short stacking energy: -71.940 Base-Backbone interact. energy: -0.070 local terms energy: -75.340730 where: bonds (distance) C4'-P energy: -12.227 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -9.595 tors. eta vs tors. theta energy: -19.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -257.348402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.348402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.348402 (E_RNA) where: Base-Base interactions energy: -177.021 where: short stacking energy: -70.904 Base-Backbone interact. energy: -0.572 local terms energy: -79.754872 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -18.352 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -19.212 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: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -259.673821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.673821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.673821 (E_RNA) where: Base-Base interactions energy: -189.807 where: short stacking energy: -77.109 Base-Backbone interact. energy: -0.077 local terms energy: -69.789422 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -9.561 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -6.261 tors. eta vs tors. theta energy: -23.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -198.970534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.970534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.970534 (E_RNA) where: Base-Base interactions energy: -128.915 where: short stacking energy: -59.506 Base-Backbone interact. energy: 0.647 local terms energy: -70.703049 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -16.318 flat angles C4'-P-C4' energy: -13.702 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -15.777 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: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -148.074319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.074319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.074319 (E_RNA) where: Base-Base interactions energy: -86.487 where: short stacking energy: -39.995 Base-Backbone interact. energy: -1.214 local terms energy: -60.373586 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -13.509 flat angles P-C4'-P energy: -8.385 tors. eta vs tors. theta energy: -6.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -101.392373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.392373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.392373 (E_RNA) where: Base-Base interactions energy: -42.747 where: short stacking energy: -38.808 Base-Backbone interact. energy: -0.008 local terms energy: -58.636839 where: bonds (distance) C4'-P energy: -9.838 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -8.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -87.640260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.640260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.640260 (E_RNA) where: Base-Base interactions energy: -30.144 where: short stacking energy: -30.144 Base-Backbone interact. energy: -0.002 local terms energy: -57.493921 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -11.402 flat angles P-C4'-P energy: -7.601 tors. eta vs tors. theta energy: -8.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -87.618774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.618774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.618774 (E_RNA) where: Base-Base interactions energy: -41.313 where: short stacking energy: -25.610 Base-Backbone interact. energy: -0.294 local terms energy: -46.011990 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -8.194 flat angles P-C4'-P energy: -6.076 tors. eta vs tors. theta energy: -0.472 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: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -127.356066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.356066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.356066 (E_RNA) where: Base-Base interactions energy: -82.464 where: short stacking energy: -37.516 Base-Backbone interact. energy: -0.283 local terms energy: -44.608917 where: bonds (distance) C4'-P energy: -6.973 bonds (distance) P-C4' energy: -13.123 flat angles C4'-P-C4' energy: -14.289 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -0.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -280.457134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.457134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.457134 (E_RNA) where: Base-Base interactions energy: -208.818 where: short stacking energy: -76.052 Base-Backbone interact. energy: -0.152 local terms energy: -71.486882 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -9.035 tors. eta vs tors. theta energy: -16.364 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: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -272.727331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.727331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.727331 (E_RNA) where: Base-Base interactions energy: -190.439 where: short stacking energy: -76.671 Base-Backbone interact. energy: 0.042 local terms energy: -82.330345 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -22.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -252.671103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.671103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.671103 (E_RNA) where: Base-Base interactions energy: -170.968 where: short stacking energy: -71.139 Base-Backbone interact. energy: -0.083 local terms energy: -81.620112 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -19.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -260.627334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.627334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.627334 (E_RNA) where: Base-Base interactions energy: -187.844 where: short stacking energy: -77.669 Base-Backbone interact. energy: -0.023 local terms energy: -72.760703 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -12.227 flat angles C4'-P-C4' energy: -13.405 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -23.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -180.056494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.056494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.056494 (E_RNA) where: Base-Base interactions energy: -120.704 where: short stacking energy: -53.278 Base-Backbone interact. energy: -1.706 local terms energy: -57.646079 where: bonds (distance) C4'-P energy: -12.055 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -6.832 tors. eta vs tors. theta energy: -8.168 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: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -159.801558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.801558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.801558 (E_RNA) where: Base-Base interactions energy: -95.422 where: short stacking energy: -55.031 Base-Backbone interact. energy: -0.003 local terms energy: -64.376459 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -12.113 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -13.269 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: 7, replica: 10 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -105.870811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.870811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.870811 (E_RNA) where: Base-Base interactions energy: -46.371 where: short stacking energy: -33.893 Base-Backbone interact. energy: -0.069 local terms energy: -59.431588 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -10.799 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: -6.924 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: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -91.585369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.585369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.585369 (E_RNA) where: Base-Base interactions energy: -49.983 where: short stacking energy: -35.808 Base-Backbone interact. energy: -0.253 local terms energy: -41.349656 where: bonds (distance) C4'-P energy: -6.332 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -12.154 flat angles P-C4'-P energy: -3.273 tors. eta vs tors. theta energy: -4.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -131.861772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.861772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.861772 (E_RNA) where: Base-Base interactions energy: -79.810 where: short stacking energy: -35.589 Base-Backbone interact. energy: -0.317 local terms energy: -51.734005 where: bonds (distance) C4'-P energy: -10.111 bonds (distance) P-C4' energy: -14.541 flat angles C4'-P-C4' energy: -13.932 flat angles P-C4'-P energy: -5.308 tors. eta vs tors. theta energy: -7.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -81.028538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.028538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.028538 (E_RNA) where: Base-Base interactions energy: -38.595 where: short stacking energy: -21.657 Base-Backbone interact. energy: -0.715 local terms energy: -41.718595 where: bonds (distance) C4'-P energy: -12.107 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -6.988 flat angles P-C4'-P energy: -6.317 tors. eta vs tors. theta energy: -0.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -275.124831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.124831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.124831 (E_RNA) where: Base-Base interactions energy: -206.304 where: short stacking energy: -72.875 Base-Backbone interact. energy: -0.122 local terms energy: -68.698086 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -12.670 flat angles P-C4'-P energy: -7.190 tors. eta vs tors. theta energy: -15.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -260.954574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.954574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.954574 (E_RNA) where: Base-Base interactions energy: -181.101 where: short stacking energy: -74.094 Base-Backbone interact. energy: -0.030 local terms energy: -79.823569 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -15.774 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -10.157 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: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -253.238176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.238176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.238176 (E_RNA) where: Base-Base interactions energy: -176.949 where: short stacking energy: -67.358 Base-Backbone interact. energy: -0.113 local terms energy: -76.176209 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -13.857 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -19.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -253.633562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.633562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.633562 (E_RNA) where: Base-Base interactions energy: -178.767 where: short stacking energy: -65.216 Base-Backbone interact. energy: -0.016 local terms energy: -74.849920 where: bonds (distance) C4'-P energy: -15.189 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -17.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -166.544228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.544228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.544228 (E_RNA) where: Base-Base interactions energy: -99.688 where: short stacking energy: -56.015 Base-Backbone interact. energy: -0.864 local terms energy: -65.991686 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -12.120 flat angles P-C4'-P energy: -11.185 tors. eta vs tors. theta energy: -13.407 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: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -147.726700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.726700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.726700 (E_RNA) where: Base-Base interactions energy: -89.255 where: short stacking energy: -46.529 Base-Backbone interact. energy: 0.602 local terms energy: -59.074617 where: bonds (distance) C4'-P energy: -10.452 bonds (distance) P-C4' energy: -14.305 flat angles C4'-P-C4' energy: -15.498 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -7.899 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: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -104.873118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.873118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.873118 (E_RNA) where: Base-Base interactions energy: -44.611 where: short stacking energy: -29.612 Base-Backbone interact. energy: -1.027 local terms energy: -59.234881 where: bonds (distance) C4'-P energy: -16.515 bonds (distance) P-C4' energy: -13.253 flat angles C4'-P-C4' energy: -12.353 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -6.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -118.135137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.135137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.135137 (E_RNA) where: Base-Base interactions energy: -72.091 where: short stacking energy: -31.190 Base-Backbone interact. energy: -0.079 local terms energy: -45.965522 where: bonds (distance) C4'-P energy: -8.520 bonds (distance) P-C4' energy: -11.719 flat angles C4'-P-C4' energy: -11.834 flat angles P-C4'-P energy: -6.067 tors. eta vs tors. theta energy: -7.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -76.083925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.083925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.083925 (E_RNA) where: Base-Base interactions energy: -28.589 where: short stacking energy: -24.117 Base-Backbone interact. energy: -0.410 local terms energy: -47.085611 where: bonds (distance) C4'-P energy: -10.397 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -10.021 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: 0.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -84.008230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.008230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.008230 (E_RNA) where: Base-Base interactions energy: -32.254 where: short stacking energy: -28.217 Base-Backbone interact. energy: -1.068 local terms energy: -50.685897 where: bonds (distance) C4'-P energy: -11.741 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -9.900 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -5.576 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: 2 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -258.289695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.289695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.289695 (E_RNA) where: Base-Base interactions energy: -181.756 where: short stacking energy: -75.371 Base-Backbone interact. energy: -0.041 local terms energy: -76.493123 where: bonds (distance) C4'-P energy: -12.037 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -18.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -266.968523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.968523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.968523 (E_RNA) where: Base-Base interactions energy: -200.910 where: short stacking energy: -72.714 Base-Backbone interact. energy: -0.596 local terms energy: -65.462841 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -14.687 flat angles P-C4'-P energy: -5.131 tors. eta vs tors. theta energy: -16.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -255.949795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.949795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.949795 (E_RNA) where: Base-Base interactions energy: -175.573 where: short stacking energy: -72.288 Base-Backbone interact. energy: -0.015 local terms energy: -80.361731 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -10.986 tors. eta vs tors. theta energy: -18.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -256.728934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.728934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.728934 (E_RNA) where: Base-Base interactions energy: -185.054 where: short stacking energy: -69.455 Base-Backbone interact. energy: -0.026 local terms energy: -71.648458 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -11.689 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -19.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -168.311842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.311842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.311842 (E_RNA) where: Base-Base interactions energy: -103.556 where: short stacking energy: -59.421 Base-Backbone interact. energy: -0.910 local terms energy: -63.845966 where: bonds (distance) C4'-P energy: -11.470 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -11.895 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: -11.668 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: 8 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -161.206494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.206494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.206494 (E_RNA) where: Base-Base interactions energy: -98.076 where: short stacking energy: -52.176 Base-Backbone interact. energy: -0.006 local terms energy: -63.124405 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -13.588 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -7.296 tors. eta vs tors. theta energy: -12.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -102.352938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.352938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.352938 (E_RNA) where: Base-Base interactions energy: -46.963 where: short stacking energy: -24.182 Base-Backbone interact. energy: -0.022 local terms energy: -55.367994 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -14.550 flat angles C4'-P-C4' energy: -14.028 flat angles P-C4'-P energy: -7.654 tors. eta vs tors. theta energy: -5.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -85.643435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.643435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.643435 (E_RNA) where: Base-Base interactions energy: -34.471 where: short stacking energy: -23.206 Base-Backbone interact. energy: 0.133 local terms energy: -51.304887 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -15.363 flat angles C4'-P-C4' energy: -9.145 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -1.958 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: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -91.898854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.898854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.898854 (E_RNA) where: Base-Base interactions energy: -31.674 where: short stacking energy: -29.540 Base-Backbone interact. energy: -0.162 local terms energy: -60.062498 where: bonds (distance) C4'-P energy: -14.487 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -12.598 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -7.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -72.190929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.190929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.190929 (E_RNA) where: Base-Base interactions energy: -27.527 where: short stacking energy: -17.198 Base-Backbone interact. energy: -0.382 local terms energy: -44.281817 where: bonds (distance) C4'-P energy: -10.050 bonds (distance) P-C4' energy: -15.644 flat angles C4'-P-C4' energy: -13.215 flat angles P-C4'-P energy: -8.383 tors. eta vs tors. theta energy: 3.011 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: 1, replica: 2 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -266.317766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.317766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.317766 (E_RNA) where: Base-Base interactions energy: -193.747 where: short stacking energy: -76.162 Base-Backbone interact. energy: -0.099 local terms energy: -72.471484 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -4.525 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: 2, replica: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -272.147495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.147495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.147495 (E_RNA) where: Base-Base interactions energy: -201.757 where: short stacking energy: -70.090 Base-Backbone interact. energy: -0.104 local terms energy: -70.286677 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -13.120 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: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -256.588154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.588154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.588154 (E_RNA) where: Base-Base interactions energy: -182.184 where: short stacking energy: -76.421 Base-Backbone interact. energy: -0.005 local terms energy: -74.399096 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -12.568 tors. eta vs tors. theta energy: -17.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -252.482617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.482617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.482617 (E_RNA) where: Base-Base interactions energy: -173.794 where: short stacking energy: -72.568 Base-Backbone interact. energy: -0.083 local terms energy: -78.605787 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -15.200 flat angles C4'-P-C4' energy: -12.307 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -23.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -162.606537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.606537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.606537 (E_RNA) where: Base-Base interactions energy: -99.070 where: short stacking energy: -50.959 Base-Backbone interact. energy: -0.288 local terms energy: -63.248689 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -16.932 flat angles C4'-P-C4' energy: -14.172 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: -6.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -156.023271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.023271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.023271 (E_RNA) where: Base-Base interactions energy: -94.541 where: short stacking energy: -49.223 Base-Backbone interact. energy: 0.084 local terms energy: -61.566571 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -12.270 flat angles P-C4'-P energy: -5.725 tors. eta vs tors. theta energy: -11.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -92.671213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.671213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.671213 (E_RNA) where: Base-Base interactions energy: -45.542 where: short stacking energy: -28.578 Base-Backbone interact. energy: -0.129 local terms energy: -47.000176 where: bonds (distance) C4'-P energy: -14.182 bonds (distance) P-C4' energy: -13.763 flat angles C4'-P-C4' energy: -7.569 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -1.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -92.421989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.421989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.421989 (E_RNA) where: Base-Base interactions energy: -39.337 where: short stacking energy: -34.997 Base-Backbone interact. energy: -0.203 local terms energy: -52.881991 where: bonds (distance) C4'-P energy: -7.127 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -14.114 flat angles P-C4'-P energy: -4.649 tors. eta vs tors. theta energy: -9.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -89.146701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.146701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.146701 (E_RNA) where: Base-Base interactions energy: -37.189 where: short stacking energy: -24.680 Base-Backbone interact. energy: -0.392 local terms energy: -51.565879 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -5.844 tors. eta vs tors. theta energy: -0.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -92.575579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.575579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.575579 (E_RNA) where: Base-Base interactions energy: -44.535 where: short stacking energy: -33.767 Base-Backbone interact. energy: -0.134 local terms energy: -47.906894 where: bonds (distance) C4'-P energy: -12.627 bonds (distance) P-C4' energy: -11.282 flat angles C4'-P-C4' energy: -12.461 flat angles P-C4'-P energy: -3.636 tors. eta vs tors. theta energy: -7.901 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: 1, replica: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -274.992309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.992309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.992309 (E_RNA) where: Base-Base interactions energy: -203.862 where: short stacking energy: -73.061 Base-Backbone interact. energy: -0.225 local terms energy: -70.905499 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -6.463 tors. eta vs tors. theta energy: -16.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -260.070279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.070279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.070279 (E_RNA) where: Base-Base interactions energy: -187.693 where: short stacking energy: -70.957 Base-Backbone interact. energy: -0.093 local terms energy: -72.284297 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -15.380 flat angles C4'-P-C4' energy: -11.706 flat angles P-C4'-P energy: -6.885 tors. eta vs tors. theta energy: -22.126 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: 74 Temperature: 1.000000 Total energy: -270.092168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.092168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.092168 (E_RNA) where: Base-Base interactions energy: -188.733 where: short stacking energy: -72.589 Base-Backbone interact. energy: -0.085 local terms energy: -81.274075 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -13.432 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -20.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -256.542730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.542730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.542730 (E_RNA) where: Base-Base interactions energy: -182.952 where: short stacking energy: -69.417 Base-Backbone interact. energy: 0.039 local terms energy: -73.629979 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -12.922 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -18.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -167.952783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.952783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.952783 (E_RNA) where: Base-Base interactions energy: -105.964 where: short stacking energy: -46.048 Base-Backbone interact. energy: -0.181 local terms energy: -61.807661 where: bonds (distance) C4'-P energy: -11.052 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -10.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -162.536882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.536882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.536882 (E_RNA) where: Base-Base interactions energy: -97.765 where: short stacking energy: -54.971 Base-Backbone interact. energy: -0.126 local terms energy: -64.646535 where: bonds (distance) C4'-P energy: -13.617 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -10.383 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -15.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -102.676608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.676608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.676608 (E_RNA) where: Base-Base interactions energy: -65.514 where: short stacking energy: -33.038 Base-Backbone interact. energy: -0.691 local terms energy: -36.471672 where: bonds (distance) C4'-P energy: -11.047 bonds (distance) P-C4' energy: -6.634 flat angles C4'-P-C4' energy: -13.318 flat angles P-C4'-P energy: -3.976 tors. eta vs tors. theta energy: -1.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -112.022798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.022798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.022798 (E_RNA) where: Base-Base interactions energy: -54.863 where: short stacking energy: -42.552 Base-Backbone interact. energy: 0.819 local terms energy: -57.978845 where: bonds (distance) C4'-P energy: -15.038 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -11.697 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -8.426 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: 3 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -81.635525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.635525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.635525 (E_RNA) where: Base-Base interactions energy: -33.039 where: short stacking energy: -26.755 Base-Backbone interact. energy: -0.231 local terms energy: -48.366023 where: bonds (distance) C4'-P energy: -9.687 bonds (distance) P-C4' energy: -11.673 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -7.015 tors. eta vs tors. theta energy: -4.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -80.444110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.444110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.444110 (E_RNA) where: Base-Base interactions energy: -37.180 where: short stacking energy: -21.471 Base-Backbone interact. energy: -0.198 local terms energy: -43.066268 where: bonds (distance) C4'-P energy: -14.537 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -13.383 flat angles P-C4'-P energy: -3.561 tors. eta vs tors. theta energy: 3.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -272.135781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.135781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.135781 (E_RNA) where: Base-Base interactions energy: -201.634 where: short stacking energy: -73.693 Base-Backbone interact. energy: -0.178 local terms energy: -70.323460 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -14.504 flat angles C4'-P-C4' energy: -16.631 flat angles P-C4'-P energy: -6.905 tors. eta vs tors. theta energy: -16.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -261.369225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.369225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.369225 (E_RNA) where: Base-Base interactions energy: -183.142 where: short stacking energy: -76.829 Base-Backbone interact. energy: -0.055 local terms energy: -78.172290 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -14.998 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -12.619 tors. eta vs tors. theta energy: -20.657 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: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -258.091071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.091071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.091071 (E_RNA) where: Base-Base interactions energy: -180.349 where: short stacking energy: -67.402 Base-Backbone interact. energy: -0.557 local terms energy: -77.185350 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -15.333 flat angles P-C4'-P energy: -9.537 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: 4, replica: 6 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -253.888432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.888432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.888432 (E_RNA) where: Base-Base interactions energy: -176.088 where: short stacking energy: -67.427 Base-Backbone interact. energy: -0.159 local terms energy: -77.640888 where: bonds (distance) C4'-P energy: -10.853 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -11.375 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: 5, replica: 7 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -187.113890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.113890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.113890 (E_RNA) where: Base-Base interactions energy: -126.132 where: short stacking energy: -45.740 Base-Backbone interact. energy: -0.735 local terms energy: -60.247367 where: bonds (distance) C4'-P energy: -9.850 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -14.321 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -9.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -160.137959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.137959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.137959 (E_RNA) where: Base-Base interactions energy: -95.483 where: short stacking energy: -53.506 Base-Backbone interact. energy: -0.002 local terms energy: -64.652226 where: bonds (distance) C4'-P energy: -10.724 bonds (distance) P-C4' energy: -15.151 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -11.679 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: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -90.036909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.036909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.036909 (E_RNA) where: Base-Base interactions energy: -39.332 where: short stacking energy: -29.761 Base-Backbone interact. energy: -0.153 local terms energy: -50.551898 where: bonds (distance) C4'-P energy: -11.249 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -14.059 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -0.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -101.800582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.800582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.800582 (E_RNA) where: Base-Base interactions energy: -55.226 where: short stacking energy: -24.774 Base-Backbone interact. energy: 0.516 local terms energy: -47.090204 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -15.483 flat angles P-C4'-P energy: -2.967 tors. eta vs tors. theta energy: -1.747 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: 75 Temperature: 1.300000 Total energy: -87.334602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.334602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.334602 (E_RNA) where: Base-Base interactions energy: -40.360 where: short stacking energy: -27.319 Base-Backbone interact. energy: -0.308 local terms energy: -46.667315 where: bonds (distance) C4'-P energy: -11.172 bonds (distance) P-C4' energy: -12.802 flat angles C4'-P-C4' energy: -13.599 flat angles P-C4'-P energy: -6.860 tors. eta vs tors. theta energy: -2.234 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: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -78.005540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.005540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.005540 (E_RNA) where: Base-Base interactions energy: -34.386 where: short stacking energy: -20.569 Base-Backbone interact. energy: -0.098 local terms energy: -43.521802 where: bonds (distance) C4'-P energy: -12.800 bonds (distance) P-C4' energy: -11.154 flat angles C4'-P-C4' energy: -10.091 flat angles P-C4'-P energy: -7.514 tors. eta vs tors. theta energy: -1.963 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: 5 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -269.660079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.660079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.660079 (E_RNA) where: Base-Base interactions energy: -187.751 where: short stacking energy: -79.130 Base-Backbone interact. energy: -0.152 local terms energy: -81.756490 where: bonds (distance) C4'-P energy: -14.644 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -20.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -273.367716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.367716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.367716 (E_RNA) where: Base-Base interactions energy: -200.171 where: short stacking energy: -78.262 Base-Backbone interact. energy: -0.035 local terms energy: -73.161609 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -19.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -265.328404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.328404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.328404 (E_RNA) where: Base-Base interactions energy: -191.018 where: short stacking energy: -74.468 Base-Backbone interact. energy: -0.245 local terms energy: -74.065432 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -7.712 tors. eta vs tors. theta energy: -21.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -248.057155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.057155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.057155 (E_RNA) where: Base-Base interactions energy: -175.533 where: short stacking energy: -70.175 Base-Backbone interact. energy: -0.006 local terms energy: -72.518025 where: bonds (distance) C4'-P energy: -13.567 bonds (distance) P-C4' energy: -10.312 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -20.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -164.329565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.329565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.329565 (E_RNA) where: Base-Base interactions energy: -110.963 where: short stacking energy: -34.805 Base-Backbone interact. energy: -0.500 local terms energy: -52.866800 where: bonds (distance) C4'-P energy: -11.341 bonds (distance) P-C4' energy: -8.869 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -5.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -154.206560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.206560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.206560 (E_RNA) where: Base-Base interactions energy: -93.897 where: short stacking energy: -51.781 Base-Backbone interact. energy: -0.108 local terms energy: -60.201413 where: bonds (distance) C4'-P energy: -12.596 bonds (distance) P-C4' energy: -14.753 flat angles C4'-P-C4' energy: -14.422 flat angles P-C4'-P energy: -10.219 tors. eta vs tors. theta energy: -8.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -90.559342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.559342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.559342 (E_RNA) where: Base-Base interactions energy: -39.597 where: short stacking energy: -22.024 Base-Backbone interact. energy: 3.225 local terms energy: -54.187156 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -11.334 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -2.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -93.009206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.009206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.009206 (E_RNA) where: Base-Base interactions energy: -39.613 where: short stacking energy: -39.613 Base-Backbone interact. energy: -0.104 local terms energy: -53.292914 where: bonds (distance) C4'-P energy: -13.306 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -7.526 flat angles P-C4'-P energy: -7.169 tors. eta vs tors. theta energy: -6.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -82.325259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.325259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.325259 (E_RNA) where: Base-Base interactions energy: -34.079 where: short stacking energy: -20.020 Base-Backbone interact. energy: 0.044 local terms energy: -48.290183 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -10.873 flat angles P-C4'-P energy: -6.364 tors. eta vs tors. theta energy: -1.544 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: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -86.036143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.036143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.036143 (E_RNA) where: Base-Base interactions energy: -39.796 where: short stacking energy: -28.204 Base-Backbone interact. energy: 0.808 local terms energy: -47.047938 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -15.347 flat angles C4'-P-C4' energy: -7.636 flat angles P-C4'-P energy: -5.679 tors. eta vs tors. theta energy: -4.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -269.354488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.354488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.354488 (E_RNA) where: Base-Base interactions energy: -187.268 where: short stacking energy: -82.487 Base-Backbone interact. energy: -0.162 local terms energy: -81.924172 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -13.200 tors. eta vs tors. theta energy: -19.475 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: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -271.212158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.212158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.212158 (E_RNA) where: Base-Base interactions energy: -201.825 where: short stacking energy: -78.396 Base-Backbone interact. energy: -0.071 local terms energy: -69.315824 where: bonds (distance) C4'-P energy: -10.011 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -13.107 flat angles P-C4'-P energy: -8.449 tors. eta vs tors. theta energy: -20.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -260.965616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.965616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.965616 (E_RNA) where: Base-Base interactions energy: -186.181 where: short stacking energy: -72.521 Base-Backbone interact. energy: -0.738 local terms energy: -74.047253 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -14.409 flat angles C4'-P-C4' energy: -14.815 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -23.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -254.346819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.346819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.346819 (E_RNA) where: Base-Base interactions energy: -176.678 where: short stacking energy: -69.747 Base-Backbone interact. energy: -0.266 local terms energy: -77.402985 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -17.119 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -17.096 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: 77 Temperature: 1.100000 Total energy: -157.938517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.938517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.938517 (E_RNA) where: Base-Base interactions energy: -95.656 where: short stacking energy: -53.122 Base-Backbone interact. energy: -0.149 local terms energy: -62.133202 where: bonds (distance) C4'-P energy: -13.238 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -10.132 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -10.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -153.266714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.266714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.266714 (E_RNA) where: Base-Base interactions energy: -94.173 where: short stacking energy: -51.352 Base-Backbone interact. energy: 1.818 local terms energy: -60.911626 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -7.272 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -9.774 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: 7, replica: 3 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -130.653089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.653089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.653089 (E_RNA) where: Base-Base interactions energy: -74.991 where: short stacking energy: -47.360 Base-Backbone interact. energy: -0.386 local terms energy: -55.275634 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -12.930 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -5.106 tors. eta vs tors. theta energy: -5.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -90.462863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.462863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.462863 (E_RNA) where: Base-Base interactions energy: -34.280 where: short stacking energy: -33.880 Base-Backbone interact. energy: -0.339 local terms energy: -55.844116 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -13.422 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -6.262 tors. eta vs tors. theta energy: -7.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -81.845907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.845907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.845907 (E_RNA) where: Base-Base interactions energy: -32.696 where: short stacking energy: -17.793 Base-Backbone interact. energy: -0.808 local terms energy: -48.342234 where: bonds (distance) C4'-P energy: -11.834 bonds (distance) P-C4' energy: -16.969 flat angles C4'-P-C4' energy: -9.717 flat angles P-C4'-P energy: -8.691 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: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -87.713430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.713430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.713430 (E_RNA) where: Base-Base interactions energy: -39.223 where: short stacking energy: -21.745 Base-Backbone interact. energy: -0.123 local terms energy: -48.367561 where: bonds (distance) C4'-P energy: -11.345 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -8.214 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -0.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -274.526803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.526803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.526803 (E_RNA) where: Base-Base interactions energy: -200.011 where: short stacking energy: -79.089 Base-Backbone interact. energy: -0.043 local terms energy: -74.472980 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -13.515 flat angles C4'-P-C4' energy: -13.724 flat angles P-C4'-P energy: -8.636 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: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -260.691929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.691929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.691929 (E_RNA) where: Base-Base interactions energy: -177.341 where: short stacking energy: -74.239 Base-Backbone interact. energy: -0.843 local terms energy: -82.508052 where: bonds (distance) C4'-P energy: -18.048 bonds (distance) P-C4' energy: -14.186 flat angles C4'-P-C4' energy: -15.653 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -23.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -265.075402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.075402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.075402 (E_RNA) where: Base-Base interactions energy: -191.520 where: short stacking energy: -64.867 Base-Backbone interact. energy: -0.117 local terms energy: -73.438344 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -10.621 tors. eta vs tors. theta energy: -17.105 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: 2 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -253.118914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.118914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.118914 (E_RNA) where: Base-Base interactions energy: -181.433 where: short stacking energy: -77.975 Base-Backbone interact. energy: -0.018 local terms energy: -71.667758 where: bonds (distance) C4'-P energy: -12.096 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -7.377 tors. eta vs tors. theta energy: -20.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -160.452876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.452876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.452876 (E_RNA) where: Base-Base interactions energy: -92.250 where: short stacking energy: -48.767 Base-Backbone interact. energy: -0.916 local terms energy: -67.287096 where: bonds (distance) C4'-P energy: -12.123 bonds (distance) P-C4' energy: -15.861 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -12.598 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: 6, replica: 7 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -158.522326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.522326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.522326 (E_RNA) where: Base-Base interactions energy: -94.844 where: short stacking energy: -58.119 Base-Backbone interact. energy: -0.042 local terms energy: -63.637037 where: bonds (distance) C4'-P energy: -9.833 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -13.104 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -13.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -84.252375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.252375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.252375 (E_RNA) where: Base-Base interactions energy: -38.752 where: short stacking energy: -10.576 Base-Backbone interact. energy: 2.645 local terms energy: -48.145460 where: bonds (distance) C4'-P energy: -12.659 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -13.364 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: 4.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -103.968715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.968715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.968715 (E_RNA) where: Base-Base interactions energy: -47.877 where: short stacking energy: -33.012 Base-Backbone interact. energy: -0.211 local terms energy: -55.880039 where: bonds (distance) C4'-P energy: -13.413 bonds (distance) P-C4' energy: -12.763 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -5.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -89.325349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.325349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.325349 (E_RNA) where: Base-Base interactions energy: -32.264 where: short stacking energy: -21.788 Base-Backbone interact. energy: -0.334 local terms energy: -56.728024 where: bonds (distance) C4'-P energy: -12.845 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -4.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -70.698658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.698658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.698658 (E_RNA) where: Base-Base interactions energy: -20.378 where: short stacking energy: -18.395 Base-Backbone interact. energy: -0.390 local terms energy: -49.930190 where: bonds (distance) C4'-P energy: -12.135 bonds (distance) P-C4' energy: -11.808 flat angles C4'-P-C4' energy: -15.291 flat angles P-C4'-P energy: -9.062 tors. eta vs tors. theta energy: -1.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -279.656085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.656085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.656085 (E_RNA) where: Base-Base interactions energy: -199.400 where: short stacking energy: -77.303 Base-Backbone interact. energy: -0.094 local terms energy: -80.161918 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -8.163 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: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -265.986106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.986106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.986106 (E_RNA) where: Base-Base interactions energy: -199.649 where: short stacking energy: -72.777 Base-Backbone interact. energy: -0.058 local terms energy: -66.278814 where: bonds (distance) C4'-P energy: -12.463 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -14.225 flat angles P-C4'-P energy: -5.609 tors. eta vs tors. theta energy: -17.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -251.893670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.893670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.893670 (E_RNA) where: Base-Base interactions energy: -176.964 where: short stacking energy: -80.675 Base-Backbone interact. energy: 0.548 local terms energy: -75.478083 where: bonds (distance) C4'-P energy: -12.053 bonds (distance) P-C4' energy: -17.256 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -6.909 tors. eta vs tors. theta energy: -23.384 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: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -251.117755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.117755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.117755 (E_RNA) where: Base-Base interactions energy: -173.955 where: short stacking energy: -68.841 Base-Backbone interact. energy: -0.227 local terms energy: -76.935403 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -12.691 flat angles P-C4'-P energy: -12.577 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: 5, replica: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -159.909040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.909040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.909040 (E_RNA) where: Base-Base interactions energy: -95.411 where: short stacking energy: -54.736 Base-Backbone interact. energy: -0.011 local terms energy: -64.487679 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -13.622 flat angles P-C4'-P energy: -7.615 tors. eta vs tors. theta energy: -11.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -170.605693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.605693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.605693 (E_RNA) where: Base-Base interactions energy: -99.801 where: short stacking energy: -56.885 Base-Backbone interact. energy: -0.024 local terms energy: -70.780078 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -11.193 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -16.006 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: 10 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -91.058938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.058938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.058938 (E_RNA) where: Base-Base interactions energy: -42.054 where: short stacking energy: -26.039 Base-Backbone interact. energy: -0.218 local terms energy: -48.787132 where: bonds (distance) C4'-P energy: -11.448 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -14.279 flat angles P-C4'-P energy: -6.687 tors. eta vs tors. theta energy: -1.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -82.197103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.197103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.197103 (E_RNA) where: Base-Base interactions energy: -39.673 where: short stacking energy: -22.063 Base-Backbone interact. energy: -0.890 local terms energy: -41.634684 where: bonds (distance) C4'-P energy: -11.531 bonds (distance) P-C4' energy: -13.034 flat angles C4'-P-C4' energy: -12.984 flat angles P-C4'-P energy: -5.210 tors. eta vs tors. theta energy: 1.124 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: 3 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -153.255663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.255663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.255663 (E_RNA) where: Base-Base interactions energy: -101.002 where: short stacking energy: -37.107 Base-Backbone interact. energy: -0.028 local terms energy: -52.225713 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -14.633 flat angles C4'-P-C4' energy: -9.938 flat angles P-C4'-P energy: -4.405 tors. eta vs tors. theta energy: -8.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -76.406156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.406156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.406156 (E_RNA) where: Base-Base interactions energy: -37.158 where: short stacking energy: -37.158 Base-Backbone interact. energy: -0.042 local terms energy: -39.206243 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -11.746 flat angles P-C4'-P energy: 2.788 tors. eta vs tors. theta energy: -2.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -275.686817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.686817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.686817 (E_RNA) where: Base-Base interactions energy: -197.760 where: short stacking energy: -78.379 Base-Backbone interact. energy: -0.155 local terms energy: -77.771710 where: bonds (distance) C4'-P energy: -14.416 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -6.448 tors. eta vs tors. theta energy: -23.417 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: 6 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -258.808751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.808751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.808751 (E_RNA) where: Base-Base interactions energy: -183.641 where: short stacking energy: -71.556 Base-Backbone interact. energy: -0.280 local terms energy: -74.888145 where: bonds (distance) C4'-P energy: -14.769 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -8.185 tors. eta vs tors. theta energy: -18.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -254.568756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.568756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.568756 (E_RNA) where: Base-Base interactions energy: -182.532 where: short stacking energy: -74.093 Base-Backbone interact. energy: -0.016 local terms energy: -72.020086 where: bonds (distance) C4'-P energy: -11.517 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -7.779 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: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -250.728573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.728573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.728573 (E_RNA) where: Base-Base interactions energy: -182.263 where: short stacking energy: -75.097 Base-Backbone interact. energy: -0.410 local terms energy: -68.055835 where: bonds (distance) C4'-P energy: -10.716 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -8.745 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: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -161.904676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.904676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.904676 (E_RNA) where: Base-Base interactions energy: -103.896 where: short stacking energy: -50.131 Base-Backbone interact. energy: 0.266 local terms energy: -58.274971 where: bonds (distance) C4'-P energy: -12.315 bonds (distance) P-C4' energy: -13.409 flat angles C4'-P-C4' energy: -13.400 flat angles P-C4'-P energy: -9.845 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: 6, replica: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -151.226442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.226442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.226442 (E_RNA) where: Base-Base interactions energy: -97.697 where: short stacking energy: -51.218 Base-Backbone interact. energy: 0.213 local terms energy: -53.742218 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -12.378 flat angles C4'-P-C4' energy: -9.873 flat angles P-C4'-P energy: -6.790 tors. eta vs tors. theta energy: -10.205 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: 10 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -92.914290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.914290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.914290 (E_RNA) where: Base-Base interactions energy: -37.092 where: short stacking energy: -32.641 Base-Backbone interact. energy: -0.814 local terms energy: -55.008402 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -11.624 flat angles C4'-P-C4' energy: -12.786 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -3.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -84.464796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.464796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.464796 (E_RNA) where: Base-Base interactions energy: -30.660 where: short stacking energy: -30.278 Base-Backbone interact. energy: -0.013 local terms energy: -53.791658 where: bonds (distance) C4'-P energy: -11.267 bonds (distance) P-C4' energy: -9.209 flat angles C4'-P-C4' energy: -13.233 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: -5.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -152.811396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.811396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.811396 (E_RNA) where: Base-Base interactions energy: -96.015 where: short stacking energy: -41.235 Base-Backbone interact. energy: -0.663 local terms energy: -56.133150 where: bonds (distance) C4'-P energy: -12.062 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -7.749 tors. eta vs tors. theta energy: -5.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -75.664657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.664657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.664657 (E_RNA) where: Base-Base interactions energy: -20.787 where: short stacking energy: -20.420 Base-Backbone interact. energy: -0.186 local terms energy: -54.691629 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: 0.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -264.480806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.480806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.480806 (E_RNA) where: Base-Base interactions energy: -184.758 where: short stacking energy: -76.276 Base-Backbone interact. energy: -0.440 local terms energy: -79.282131 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -21.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -255.104165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.104165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.104165 (E_RNA) where: Base-Base interactions energy: -179.862 where: short stacking energy: -67.746 Base-Backbone interact. energy: 0.245 local terms energy: -75.486645 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -5.825 tors. eta vs tors. theta energy: -17.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -256.692889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.692889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.692889 (E_RNA) where: Base-Base interactions energy: -178.042 where: short stacking energy: -75.090 Base-Backbone interact. energy: -0.045 local terms energy: -78.606231 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -21.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -258.093590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.093590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.093590 (E_RNA) where: Base-Base interactions energy: -187.162 where: short stacking energy: -72.667 Base-Backbone interact. energy: -0.110 local terms energy: -70.822165 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -9.520 flat angles P-C4'-P energy: -11.881 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: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -171.977405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.977405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.977405 (E_RNA) where: Base-Base interactions energy: -104.231 where: short stacking energy: -58.763 Base-Backbone interact. energy: -0.043 local terms energy: -67.703388 where: bonds (distance) C4'-P energy: -14.324 bonds (distance) P-C4' energy: -12.121 flat angles C4'-P-C4' energy: -15.281 flat angles P-C4'-P energy: -9.972 tors. eta vs tors. theta energy: -16.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -166.275706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.275706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.275706 (E_RNA) where: Base-Base interactions energy: -99.245 where: short stacking energy: -52.314 Base-Backbone interact. energy: 1.585 local terms energy: -68.616208 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -13.346 flat angles C4'-P-C4' energy: -13.799 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -13.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -94.697179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.697179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.697179 (E_RNA) where: Base-Base interactions energy: -44.856 where: short stacking energy: -32.026 Base-Backbone interact. energy: -0.121 local terms energy: -49.720202 where: bonds (distance) C4'-P energy: -12.702 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -4.605 tors. eta vs tors. theta energy: -2.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -161.184541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.184541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.184541 (E_RNA) where: Base-Base interactions energy: -106.258 where: short stacking energy: -42.273 Base-Backbone interact. energy: -0.036 local terms energy: -54.890190 where: bonds (distance) C4'-P energy: -10.123 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -9.196 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -9.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -80.286548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.286548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.286548 (E_RNA) where: Base-Base interactions energy: -37.743 where: short stacking energy: -18.837 Base-Backbone interact. energy: -0.357 local terms energy: -42.186150 where: bonds (distance) C4'-P energy: -8.075 bonds (distance) P-C4' energy: -12.232 flat angles C4'-P-C4' energy: -11.042 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: 0.739 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: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -74.497536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.497536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.497536 (E_RNA) where: Base-Base interactions energy: -23.290 where: short stacking energy: -23.290 Base-Backbone interact. energy: -0.118 local terms energy: -51.089655 where: bonds (distance) C4'-P energy: -13.153 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -12.019 flat angles P-C4'-P energy: -5.153 tors. eta vs tors. theta energy: -3.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -263.233057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.233057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.233057 (E_RNA) where: Base-Base interactions energy: -182.160 where: short stacking energy: -78.024 Base-Backbone interact. energy: -0.002 local terms energy: -81.071207 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -16.036 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -20.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -257.342071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.342071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.342071 (E_RNA) where: Base-Base interactions energy: -184.366 where: short stacking energy: -71.341 Base-Backbone interact. energy: -0.095 local terms energy: -72.880940 where: bonds (distance) C4'-P energy: -12.758 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -16.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -257.079991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.079991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.079991 (E_RNA) where: Base-Base interactions energy: -180.925 where: short stacking energy: -76.362 Base-Backbone interact. energy: -0.005 local terms energy: -76.150531 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -14.576 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -20.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -251.491662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.491662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.491662 (E_RNA) where: Base-Base interactions energy: -173.910 where: short stacking energy: -74.121 Base-Backbone interact. energy: -0.003 local terms energy: -77.577802 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -21.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -161.656665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.656665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.656665 (E_RNA) where: Base-Base interactions energy: -100.660 where: short stacking energy: -57.119 Base-Backbone interact. energy: -0.092 local terms energy: -60.905004 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -14.301 flat angles C4'-P-C4' energy: -9.522 flat angles P-C4'-P energy: -9.892 tors. eta vs tors. theta energy: -10.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -151.042374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.042374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.042374 (E_RNA) where: Base-Base interactions energy: -93.721 where: short stacking energy: -47.522 Base-Backbone interact. energy: -0.228 local terms energy: -57.093348 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -14.007 flat angles C4'-P-C4' energy: -13.171 flat angles P-C4'-P energy: -7.861 tors. eta vs tors. theta energy: -6.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -236.091036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.091036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.091036 (E_RNA) where: Base-Base interactions energy: -168.386 where: short stacking energy: -65.859 Base-Backbone interact. energy: -0.183 local terms energy: -67.522061 where: bonds (distance) C4'-P energy: -12.600 bonds (distance) P-C4' energy: -13.562 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -5.634 tors. eta vs tors. theta energy: -18.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -140.088464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.088464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.088464 (E_RNA) where: Base-Base interactions energy: -81.568 where: short stacking energy: -36.354 Base-Backbone interact. energy: 1.066 local terms energy: -59.586091 where: bonds (distance) C4'-P energy: -10.318 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -14.159 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -10.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -87.869499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.869499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.869499 (E_RNA) where: Base-Base interactions energy: -38.498 where: short stacking energy: -29.394 Base-Backbone interact. energy: -0.187 local terms energy: -49.184443 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -13.224 flat angles C4'-P-C4' energy: -14.520 flat angles P-C4'-P energy: -2.859 tors. eta vs tors. theta energy: -4.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -71.087426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.087426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.087426 (E_RNA) where: Base-Base interactions energy: -39.923 where: short stacking energy: -26.887 Base-Backbone interact. energy: -0.186 local terms energy: -30.978134 where: bonds (distance) C4'-P energy: -6.129 bonds (distance) P-C4' energy: -9.052 flat angles C4'-P-C4' energy: -14.454 flat angles P-C4'-P energy: -3.686 tors. eta vs tors. theta energy: 2.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -264.592745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.592745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.592745 (E_RNA) where: Base-Base interactions energy: -185.190 where: short stacking energy: -79.680 Base-Backbone interact. energy: -0.028 local terms energy: -79.374523 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -10.655 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: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -266.953595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.953595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.953595 (E_RNA) where: Base-Base interactions energy: -185.527 where: short stacking energy: -77.138 Base-Backbone interact. energy: -0.006 local terms energy: -81.420901 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -10.598 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: 3, replica: 6 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -254.063595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.063595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.063595 (E_RNA) where: Base-Base interactions energy: -183.989 where: short stacking energy: -70.108 Base-Backbone interact. energy: -0.111 local terms energy: -69.962869 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -16.108 flat angles P-C4'-P energy: -7.033 tors. eta vs tors. theta energy: -16.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -253.979453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.979453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.979453 (E_RNA) where: Base-Base interactions energy: -177.253 where: short stacking energy: -68.140 Base-Backbone interact. energy: 0.581 local terms energy: -77.308040 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -11.822 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -12.546 tors. eta vs tors. theta energy: -21.876 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: 83 Temperature: 1.100000 Total energy: -162.873916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.873916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.873916 (E_RNA) where: Base-Base interactions energy: -92.522 where: short stacking energy: -53.303 Base-Backbone interact. energy: -0.013 local terms energy: -70.338768 where: bonds (distance) C4'-P energy: -10.530 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -13.514 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -16.822 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: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -244.803273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.803273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.803273 (E_RNA) where: Base-Base interactions energy: -179.644 where: short stacking energy: -65.614 Base-Backbone interact. energy: -0.042 local terms energy: -65.117875 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -14.801 flat angles C4'-P-C4' energy: -11.414 flat angles P-C4'-P energy: -7.803 tors. eta vs tors. theta energy: -17.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -141.191344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.191344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.191344 (E_RNA) where: Base-Base interactions energy: -84.823 where: short stacking energy: -46.845 Base-Backbone interact. energy: -0.084 local terms energy: -56.283999 where: bonds (distance) C4'-P energy: -10.273 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -13.634 flat angles P-C4'-P energy: -9.503 tors. eta vs tors. theta energy: -9.162 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: 10 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -152.201931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.201931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.201931 (E_RNA) where: Base-Base interactions energy: -100.512 where: short stacking energy: -49.885 Base-Backbone interact. energy: 0.582 local terms energy: -52.271669 where: bonds (distance) C4'-P energy: -7.938 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -12.276 flat angles P-C4'-P energy: -6.821 tors. eta vs tors. theta energy: -7.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -83.807889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.807889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.807889 (E_RNA) where: Base-Base interactions energy: -28.822 where: short stacking energy: -28.822 Base-Backbone interact. energy: -0.048 local terms energy: -54.938340 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -11.779 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -10.060 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: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -75.923624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.923624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.923624 (E_RNA) where: Base-Base interactions energy: -28.956 where: short stacking energy: -28.956 Base-Backbone interact. energy: -0.044 local terms energy: -46.923765 where: bonds (distance) C4'-P energy: -10.384 bonds (distance) P-C4' energy: -12.081 flat angles C4'-P-C4' energy: -12.521 flat angles P-C4'-P energy: -7.275 tors. eta vs tors. theta energy: -4.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -264.750067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.750067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.750067 (E_RNA) where: Base-Base interactions energy: -190.402 where: short stacking energy: -67.648 Base-Backbone interact. energy: -0.028 local terms energy: -74.319755 where: bonds (distance) C4'-P energy: -14.893 bonds (distance) P-C4' energy: -12.937 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -16.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -256.578205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.578205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.578205 (E_RNA) where: Base-Base interactions energy: -181.474 where: short stacking energy: -72.880 Base-Backbone interact. energy: -0.113 local terms energy: -74.991090 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -10.075 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -19.457 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: 2 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -257.043354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.043354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.043354 (E_RNA) where: Base-Base interactions energy: -181.421 where: short stacking energy: -75.635 Base-Backbone interact. energy: -0.113 local terms energy: -75.509189 where: bonds (distance) C4'-P energy: -10.409 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -11.425 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: 4, replica: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -252.842961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.842961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.842961 (E_RNA) where: Base-Base interactions energy: -184.103 where: short stacking energy: -69.428 Base-Backbone interact. energy: -0.031 local terms energy: -68.709190 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -11.927 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -14.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -245.473641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.473641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.473641 (E_RNA) where: Base-Base interactions energy: -171.239 where: short stacking energy: -71.252 Base-Backbone interact. energy: -0.113 local terms energy: -74.121726 where: bonds (distance) C4'-P energy: -11.582 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -14.104 flat angles P-C4'-P energy: -10.755 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: 6, replica: 7 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -162.379150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.379150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.379150 (E_RNA) where: Base-Base interactions energy: -105.252 where: short stacking energy: -45.180 Base-Backbone interact. energy: -0.715 local terms energy: -56.412402 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -8.513 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -9.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -192.068989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.068989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.068989 (E_RNA) where: Base-Base interactions energy: -130.464 where: short stacking energy: -60.495 Base-Backbone interact. energy: -0.023 local terms energy: -61.582145 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -13.530 flat angles C4'-P-C4' energy: -12.095 flat angles P-C4'-P energy: -8.157 tors. eta vs tors. theta energy: -15.287 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: 8 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -145.101636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.101636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.101636 (E_RNA) where: Base-Base interactions energy: -86.242 where: short stacking energy: -39.431 Base-Backbone interact. energy: -0.738 local terms energy: -58.121460 where: bonds (distance) C4'-P energy: -9.643 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -14.518 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -7.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -87.945498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.945498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.945498 (E_RNA) where: Base-Base interactions energy: -40.779 where: short stacking energy: -36.226 Base-Backbone interact. energy: -0.203 local terms energy: -46.963317 where: bonds (distance) C4'-P energy: -10.737 bonds (distance) P-C4' energy: -11.644 flat angles C4'-P-C4' energy: -13.600 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: -0.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -73.012062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.012062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.012062 (E_RNA) where: Base-Base interactions energy: -26.738 where: short stacking energy: -13.971 Base-Backbone interact. energy: -0.151 local terms energy: -46.122651 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -4.669 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -0.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -273.075131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.075131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.075131 (E_RNA) where: Base-Base interactions energy: -196.107 where: short stacking energy: -68.835 Base-Backbone interact. energy: -0.108 local terms energy: -76.860030 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -14.307 flat angles P-C4'-P energy: -8.536 tors. eta vs tors. theta energy: -20.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -257.325059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.325059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.325059 (E_RNA) where: Base-Base interactions energy: -183.204 where: short stacking energy: -69.935 Base-Backbone interact. energy: 0.730 local terms energy: -74.850981 where: bonds (distance) C4'-P energy: -16.501 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -16.895 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -17.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -256.854606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.854606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.854606 (E_RNA) where: Base-Base interactions energy: -174.778 where: short stacking energy: -72.359 Base-Backbone interact. energy: -0.024 local terms energy: -82.052332 where: bonds (distance) C4'-P energy: -12.957 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -22.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -249.755798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.755798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.755798 (E_RNA) where: Base-Base interactions energy: -176.297 where: short stacking energy: -77.682 Base-Backbone interact. energy: -0.000 local terms energy: -73.458100 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -12.072 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -22.183 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: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -248.604670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.604670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.604670 (E_RNA) where: Base-Base interactions energy: -182.558 where: short stacking energy: -67.539 Base-Backbone interact. energy: 0.361 local terms energy: -66.407832 where: bonds (distance) C4'-P energy: -10.276 bonds (distance) P-C4' energy: -14.660 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -11.812 tors. eta vs tors. theta energy: -14.963 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: 10 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -216.890753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.890753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.890753 (E_RNA) where: Base-Base interactions energy: -150.413 where: short stacking energy: -62.124 Base-Backbone interact. energy: -0.137 local terms energy: -66.339962 where: bonds (distance) C4'-P energy: -12.132 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -13.731 flat angles P-C4'-P energy: -5.988 tors. eta vs tors. theta energy: -18.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -165.257879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.257879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.257879 (E_RNA) where: Base-Base interactions energy: -95.918 where: short stacking energy: -54.305 Base-Backbone interact. energy: -0.054 local terms energy: -69.285421 where: bonds (distance) C4'-P energy: -10.770 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -12.273 flat angles P-C4'-P energy: -13.019 tors. eta vs tors. theta energy: -14.372 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: 85 Temperature: 1.250000 Total energy: -86.514551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.514551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.514551 (E_RNA) where: Base-Base interactions energy: -35.813 where: short stacking energy: -35.813 Base-Backbone interact. energy: 0.047 local terms energy: -50.748613 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -16.442 flat angles C4'-P-C4' energy: -7.779 flat angles P-C4'-P energy: -4.601 tors. eta vs tors. theta energy: -6.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -138.461801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.461801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.461801 (E_RNA) where: Base-Base interactions energy: -88.645 where: short stacking energy: -34.561 Base-Backbone interact. energy: -0.244 local terms energy: -49.572611 where: bonds (distance) C4'-P energy: -10.858 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -11.384 flat angles P-C4'-P energy: -7.733 tors. eta vs tors. theta energy: -3.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -73.171250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.171250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.171250 (E_RNA) where: Base-Base interactions energy: -24.909 where: short stacking energy: -24.909 Base-Backbone interact. energy: -0.098 local terms energy: -48.163842 where: bonds (distance) C4'-P energy: -7.992 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -12.302 flat angles P-C4'-P energy: -2.466 tors. eta vs tors. theta energy: -6.968 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: 1, replica: 2 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -258.523950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.523950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.523950 (E_RNA) where: Base-Base interactions energy: -182.520 where: short stacking energy: -68.610 Base-Backbone interact. energy: -0.145 local terms energy: -75.858852 where: bonds (distance) C4'-P energy: -13.483 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -20.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -264.106801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.106801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.106801 (E_RNA) where: Base-Base interactions energy: -188.247 where: short stacking energy: -74.506 Base-Backbone interact. energy: -0.078 local terms energy: -75.781823 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -11.161 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -20.454 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: 3, replica: 6 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -265.373618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.373618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.373618 (E_RNA) where: Base-Base interactions energy: -192.219 where: short stacking energy: -77.384 Base-Backbone interact. energy: -0.428 local terms energy: -72.726602 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -11.740 flat angles P-C4'-P energy: -5.324 tors. eta vs tors. theta energy: -21.555 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: 86 Temperature: 1.050000 Total energy: -250.059856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.059856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.059856 (E_RNA) where: Base-Base interactions energy: -175.745 where: short stacking energy: -75.698 Base-Backbone interact. energy: -0.002 local terms energy: -74.313727 where: bonds (distance) C4'-P energy: -11.854 bonds (distance) P-C4' energy: -12.696 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -20.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -225.275265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.275265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.275265 (E_RNA) where: Base-Base interactions energy: -157.309 where: short stacking energy: -66.670 Base-Backbone interact. energy: -0.000 local terms energy: -67.965669 where: bonds (distance) C4'-P energy: -9.662 bonds (distance) P-C4' energy: -13.653 flat angles C4'-P-C4' energy: -12.431 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -17.633 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: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -244.394314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.394314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.394314 (E_RNA) where: Base-Base interactions energy: -167.897 where: short stacking energy: -75.725 Base-Backbone interact. energy: -0.002 local terms energy: -76.495127 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -11.409 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: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -150.230156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.230156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.230156 (E_RNA) where: Base-Base interactions energy: -97.693 where: short stacking energy: -54.787 Base-Backbone interact. energy: 0.115 local terms energy: -52.652289 where: bonds (distance) C4'-P energy: -9.382 bonds (distance) P-C4' energy: -15.272 flat angles C4'-P-C4' energy: -10.643 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -9.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -95.096813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.096813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.096813 (E_RNA) where: Base-Base interactions energy: -40.271 where: short stacking energy: -40.271 Base-Backbone interact. energy: -0.152 local terms energy: -54.673757 where: bonds (distance) C4'-P energy: -12.234 bonds (distance) P-C4' energy: -11.906 flat angles C4'-P-C4' energy: -11.726 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -9.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -144.764041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.764041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.764041 (E_RNA) where: Base-Base interactions energy: -89.566 where: short stacking energy: -44.810 Base-Backbone interact. energy: 0.332 local terms energy: -55.530539 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -13.009 flat angles C4'-P-C4' energy: -15.074 flat angles P-C4'-P energy: -2.479 tors. eta vs tors. theta energy: -9.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -77.335707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.335707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.335707 (E_RNA) where: Base-Base interactions energy: -29.423 where: short stacking energy: -27.706 Base-Backbone interact. energy: -0.208 local terms energy: -47.704419 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -15.186 flat angles C4'-P-C4' energy: -11.542 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: 0.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -260.345274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.345274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.345274 (E_RNA) where: Base-Base interactions energy: -180.635 where: short stacking energy: -67.974 Base-Backbone interact. energy: -0.059 local terms energy: -79.651635 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -11.606 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -18.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -259.517519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.517519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.517519 (E_RNA) where: Base-Base interactions energy: -183.237 where: short stacking energy: -74.825 Base-Backbone interact. energy: -0.081 local terms energy: -76.199722 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -14.791 flat angles P-C4'-P energy: -10.256 tors. eta vs tors. theta energy: -19.695 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: 6 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -262.365752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.365752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.365752 (E_RNA) where: Base-Base interactions energy: -191.592 where: short stacking energy: -78.242 Base-Backbone interact. energy: -0.412 local terms energy: -70.361817 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -14.986 flat angles P-C4'-P energy: -2.721 tors. eta vs tors. theta energy: -19.897 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: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -240.708397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.708397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.708397 (E_RNA) where: Base-Base interactions energy: -164.607 where: short stacking energy: -55.629 Base-Backbone interact. energy: -0.215 local terms energy: -75.887173 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -14.711 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -18.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -241.543087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.543087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.543087 (E_RNA) where: Base-Base interactions energy: -170.404 where: short stacking energy: -64.393 Base-Backbone interact. energy: -0.034 local terms energy: -71.104907 where: bonds (distance) C4'-P energy: -13.952 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -13.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -248.915529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.915529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.915529 (E_RNA) where: Base-Base interactions energy: -173.113 where: short stacking energy: -69.445 Base-Backbone interact. energy: -0.007 local terms energy: -75.795274 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: -18.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -139.700752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.700752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.700752 (E_RNA) where: Base-Base interactions energy: -86.573 where: short stacking energy: -39.388 Base-Backbone interact. energy: -0.041 local terms energy: -53.087065 where: bonds (distance) C4'-P energy: -14.288 bonds (distance) P-C4' energy: -12.408 flat angles C4'-P-C4' energy: -10.956 flat angles P-C4'-P energy: -12.529 tors. eta vs tors. theta energy: -2.907 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: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -151.828691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.828691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.828691 (E_RNA) where: Base-Base interactions energy: -94.873 where: short stacking energy: -52.366 Base-Backbone interact. energy: -0.103 local terms energy: -56.852582 where: bonds (distance) C4'-P energy: -9.831 bonds (distance) P-C4' energy: -14.379 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -5.422 tors. eta vs tors. theta energy: -10.790 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: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -81.372413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.372413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.372413 (E_RNA) where: Base-Base interactions energy: -27.057 where: short stacking energy: -27.057 Base-Backbone interact. energy: -0.087 local terms energy: -54.228063 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -14.092 flat angles P-C4'-P energy: -4.957 tors. eta vs tors. theta energy: -6.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -76.342861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.342861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.342861 (E_RNA) where: Base-Base interactions energy: -33.344 where: short stacking energy: -21.636 Base-Backbone interact. energy: -0.234 local terms energy: -42.764513 where: bonds (distance) C4'-P energy: -12.584 bonds (distance) P-C4' energy: -14.172 flat angles C4'-P-C4' energy: -7.303 flat angles P-C4'-P energy: -6.153 tors. eta vs tors. theta energy: -2.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -261.381162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.381162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.381162 (E_RNA) where: Base-Base interactions energy: -181.064 where: short stacking energy: -66.770 Base-Backbone interact. energy: -0.012 local terms energy: -80.305572 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -15.654 flat angles C4'-P-C4' energy: -14.358 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -20.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -260.583651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.583651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.583651 (E_RNA) where: Base-Base interactions energy: -184.668 where: short stacking energy: -74.876 Base-Backbone interact. energy: -0.002 local terms energy: -75.913219 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -19.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -252.868044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.868044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.868044 (E_RNA) where: Base-Base interactions energy: -182.058 where: short stacking energy: -69.305 Base-Backbone interact. energy: -0.040 local terms energy: -70.769324 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -12.390 flat angles C4'-P-C4' energy: -13.661 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -18.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -260.655584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.655584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.655584 (E_RNA) where: Base-Base interactions energy: -195.287 where: short stacking energy: -69.538 Base-Backbone interact. energy: -0.071 local terms energy: -65.298249 where: bonds (distance) C4'-P energy: -10.861 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -15.641 flat angles P-C4'-P energy: -6.441 tors. eta vs tors. theta energy: -16.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -248.846655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.846655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.846655 (E_RNA) where: Base-Base interactions energy: -177.437 where: short stacking energy: -64.725 Base-Backbone interact. energy: -0.288 local terms energy: -71.121561 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -14.718 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -9.111 tors. eta vs tors. theta energy: -18.076 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: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -246.277174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.277174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.277174 (E_RNA) where: Base-Base interactions energy: -174.047 where: short stacking energy: -73.174 Base-Backbone interact. energy: -0.001 local terms energy: -72.228844 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -14.536 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -16.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -149.981311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.981311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.981311 (E_RNA) where: Base-Base interactions energy: -96.504 where: short stacking energy: -50.160 Base-Backbone interact. energy: -0.127 local terms energy: -53.350378 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -7.147 flat angles C4'-P-C4' energy: -12.991 flat angles P-C4'-P energy: -7.703 tors. eta vs tors. theta energy: -10.944 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: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -99.935827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.935827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.935827 (E_RNA) where: Base-Base interactions energy: -56.175 where: short stacking energy: -41.855 Base-Backbone interact. energy: -0.185 local terms energy: -43.575064 where: bonds (distance) C4'-P energy: -6.726 bonds (distance) P-C4' energy: -12.249 flat angles C4'-P-C4' energy: -11.992 flat angles P-C4'-P energy: -4.202 tors. eta vs tors. theta energy: -8.406 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: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -95.899703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.899703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.899703 (E_RNA) where: Base-Base interactions energy: -52.933 where: short stacking energy: -34.735 Base-Backbone interact. energy: -0.098 local terms energy: -42.869083 where: bonds (distance) C4'-P energy: -10.484 bonds (distance) P-C4' energy: -12.032 flat angles C4'-P-C4' energy: -6.580 flat angles P-C4'-P energy: -6.177 tors. eta vs tors. theta energy: -7.596 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: 4 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -79.927758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.927758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.927758 (E_RNA) where: Base-Base interactions energy: -28.685 where: short stacking energy: -27.141 Base-Backbone interact. energy: -0.100 local terms energy: -51.142962 where: bonds (distance) C4'-P energy: -12.866 bonds (distance) P-C4' energy: -14.313 flat angles C4'-P-C4' energy: -11.634 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -1.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -262.018208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.018208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.018208 (E_RNA) where: Base-Base interactions energy: -186.032 where: short stacking energy: -80.516 Base-Backbone interact. energy: -0.012 local terms energy: -75.973903 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -13.016 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -19.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -258.002175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.002175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.002175 (E_RNA) where: Base-Base interactions energy: -180.963 where: short stacking energy: -78.513 Base-Backbone interact. energy: -0.245 local terms energy: -76.793769 where: bonds (distance) C4'-P energy: -11.374 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -20.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -261.501745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.501745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.501745 (E_RNA) where: Base-Base interactions energy: -187.227 where: short stacking energy: -68.464 Base-Backbone interact. energy: -0.100 local terms energy: -74.174747 where: bonds (distance) C4'-P energy: -11.843 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -8.751 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: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -248.388034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.388034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.388034 (E_RNA) where: Base-Base interactions energy: -187.149 where: short stacking energy: -70.560 Base-Backbone interact. energy: -0.154 local terms energy: -61.085452 where: bonds (distance) C4'-P energy: -12.630 bonds (distance) P-C4' energy: -13.233 flat angles C4'-P-C4' energy: -13.683 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -13.659 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: 6 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -247.547894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.547894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.547894 (E_RNA) where: Base-Base interactions energy: -184.560 where: short stacking energy: -67.854 Base-Backbone interact. energy: -0.410 local terms energy: -62.578518 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -14.633 flat angles C4'-P-C4' energy: -11.751 flat angles P-C4'-P energy: -5.243 tors. eta vs tors. theta energy: -16.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -244.991773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.991773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.991773 (E_RNA) where: Base-Base interactions energy: -169.098 where: short stacking energy: -68.593 Base-Backbone interact. energy: -0.380 local terms energy: -75.514394 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -14.468 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -20.605 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: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -142.645093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.645093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.645093 (E_RNA) where: Base-Base interactions energy: -88.307 where: short stacking energy: -35.426 Base-Backbone interact. energy: -0.337 local terms energy: -54.001804 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -14.366 flat angles C4'-P-C4' energy: -14.873 flat angles P-C4'-P energy: -5.645 tors. eta vs tors. theta energy: -5.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -93.279164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.279164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.279164 (E_RNA) where: Base-Base interactions energy: -40.055 where: short stacking energy: -28.870 Base-Backbone interact. energy: -0.567 local terms energy: -52.657767 where: bonds (distance) C4'-P energy: -12.257 bonds (distance) P-C4' energy: -13.599 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -5.167 tors. eta vs tors. theta energy: -7.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -81.898172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.898172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.898172 (E_RNA) where: Base-Base interactions energy: -40.671 where: short stacking energy: -27.307 Base-Backbone interact. energy: -0.344 local terms energy: -40.883028 where: bonds (distance) C4'-P energy: -9.076 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -7.169 flat angles P-C4'-P energy: -8.680 tors. eta vs tors. theta energy: -1.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -75.189690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.189690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.189690 (E_RNA) where: Base-Base interactions energy: -22.511 where: short stacking energy: -22.511 Base-Backbone interact. energy: -0.101 local terms energy: -52.577561 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -12.837 flat angles C4'-P-C4' energy: -12.863 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -2.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -261.446371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.446371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.446371 (E_RNA) where: Base-Base interactions energy: -185.054 where: short stacking energy: -77.539 Base-Backbone interact. energy: -0.139 local terms energy: -76.253148 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -14.203 flat angles C4'-P-C4' energy: -16.722 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: -19.704 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: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -258.567507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.567507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.567507 (E_RNA) where: Base-Base interactions energy: -178.687 where: short stacking energy: -79.250 Base-Backbone interact. energy: -0.006 local terms energy: -79.874873 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -16.197 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -10.183 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: 3, replica: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -252.664389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.664389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.664389 (E_RNA) where: Base-Base interactions energy: -188.432 where: short stacking energy: -69.020 Base-Backbone interact. energy: -0.121 local terms energy: -64.111730 where: bonds (distance) C4'-P energy: -12.761 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -13.684 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -13.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -261.886220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.886220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.886220 (E_RNA) where: Base-Base interactions energy: -187.043 where: short stacking energy: -72.936 Base-Backbone interact. energy: -0.015 local terms energy: -74.828484 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -8.071 tors. eta vs tors. theta energy: -21.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -247.352433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.352433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.352433 (E_RNA) where: Base-Base interactions energy: -174.974 where: short stacking energy: -67.648 Base-Backbone interact. energy: -0.066 local terms energy: -72.312041 where: bonds (distance) C4'-P energy: -12.463 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -12.877 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -17.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -240.859970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.859970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.859970 (E_RNA) where: Base-Base interactions energy: -164.247 where: short stacking energy: -67.837 Base-Backbone interact. energy: -0.000 local terms energy: -76.613228 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -17.099 flat angles P-C4'-P energy: -7.874 tors. eta vs tors. theta energy: -21.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -157.046208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.046208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.046208 (E_RNA) where: Base-Base interactions energy: -94.565 where: short stacking energy: -49.294 Base-Backbone interact. energy: -1.045 local terms energy: -61.436075 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -11.682 flat angles P-C4'-P energy: -7.439 tors. eta vs tors. theta energy: -10.336 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: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -92.578593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.578593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.578593 (E_RNA) where: Base-Base interactions energy: -46.291 where: short stacking energy: -30.785 Base-Backbone interact. energy: -0.206 local terms energy: -46.081554 where: bonds (distance) C4'-P energy: -8.820 bonds (distance) P-C4' energy: -12.409 flat angles C4'-P-C4' energy: -12.157 flat angles P-C4'-P energy: -5.365 tors. eta vs tors. theta energy: -7.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -83.361289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.361289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.361289 (E_RNA) where: Base-Base interactions energy: -25.883 where: short stacking energy: -25.750 Base-Backbone interact. energy: 0.682 local terms energy: -58.160941 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -10.176 flat angles P-C4'-P energy: -7.971 tors. eta vs tors. theta energy: -6.088 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: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -82.050063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.050063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.050063 (E_RNA) where: Base-Base interactions energy: -34.828 where: short stacking energy: -29.353 Base-Backbone interact. energy: -0.343 local terms energy: -46.878906 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -9.859 flat angles C4'-P-C4' energy: -11.931 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: -1.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -261.596257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.596257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.596257 (E_RNA) where: Base-Base interactions energy: -184.437 where: short stacking energy: -75.930 Base-Backbone interact. energy: -0.017 local terms energy: -77.142236 where: bonds (distance) C4'-P energy: -11.250 bonds (distance) P-C4' energy: -17.699 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -11.395 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: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -263.244747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.244747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.244747 (E_RNA) where: Base-Base interactions energy: -188.197 where: short stacking energy: -69.813 Base-Backbone interact. energy: -0.132 local terms energy: -74.915863 where: bonds (distance) C4'-P energy: -15.083 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -15.546 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -15.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -255.263290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.263290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.263290 (E_RNA) where: Base-Base interactions energy: -179.735 where: short stacking energy: -66.962 Base-Backbone interact. energy: -0.223 local terms energy: -75.306007 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -13.072 flat angles C4'-P-C4' energy: -12.917 flat angles P-C4'-P energy: -14.913 tors. eta vs tors. theta energy: -17.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -261.346354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.346354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.346354 (E_RNA) where: Base-Base interactions energy: -181.942 where: short stacking energy: -72.342 Base-Backbone interact. energy: -0.152 local terms energy: -79.253277 where: bonds (distance) C4'-P energy: -14.126 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -21.887 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: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -238.032730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.032730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.032730 (E_RNA) where: Base-Base interactions energy: -171.820 where: short stacking energy: -72.068 Base-Backbone interact. energy: -0.236 local terms energy: -65.976836 where: bonds (distance) C4'-P energy: -12.717 bonds (distance) P-C4' energy: -11.721 flat angles C4'-P-C4' energy: -16.438 flat angles P-C4'-P energy: -7.216 tors. eta vs tors. theta energy: -17.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -250.190875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.190875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.190875 (E_RNA) where: Base-Base interactions energy: -175.727 where: short stacking energy: -72.847 Base-Backbone interact. energy: -0.266 local terms energy: -74.197669 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -12.999 flat angles C4'-P-C4' energy: -12.984 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -22.181 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: 91 Temperature: 1.200000 Total energy: -154.454263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.454263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.454263 (E_RNA) where: Base-Base interactions energy: -94.915 where: short stacking energy: -36.734 Base-Backbone interact. energy: -0.918 local terms energy: -58.621549 where: bonds (distance) C4'-P energy: -13.804 bonds (distance) P-C4' energy: -11.423 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -6.725 tors. eta vs tors. theta energy: -7.747 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: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -88.172194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.172194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.172194 (E_RNA) where: Base-Base interactions energy: -39.770 where: short stacking energy: -27.619 Base-Backbone interact. energy: -0.347 local terms energy: -48.055507 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -12.914 flat angles C4'-P-C4' energy: -12.224 flat angles P-C4'-P energy: -7.184 tors. eta vs tors. theta energy: -0.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -95.914963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.914963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.914963 (E_RNA) where: Base-Base interactions energy: -49.966 where: short stacking energy: -37.233 Base-Backbone interact. energy: -0.182 local terms energy: -45.766491 where: bonds (distance) C4'-P energy: -9.660 bonds (distance) P-C4' energy: -6.992 flat angles C4'-P-C4' energy: -13.699 flat angles P-C4'-P energy: -8.417 tors. eta vs tors. theta energy: -6.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -86.796469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.796469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.796469 (E_RNA) where: Base-Base interactions energy: -44.464 where: short stacking energy: -33.615 Base-Backbone interact. energy: 0.014 local terms energy: -42.347260 where: bonds (distance) C4'-P energy: -10.725 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -9.149 flat angles P-C4'-P energy: -4.683 tors. eta vs tors. theta energy: -1.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -257.837769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.837769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.837769 (E_RNA) where: Base-Base interactions energy: -193.262 where: short stacking energy: -72.900 Base-Backbone interact. energy: -0.061 local terms energy: -64.515166 where: bonds (distance) C4'-P energy: -14.544 bonds (distance) P-C4' energy: -14.045 flat angles C4'-P-C4' energy: -14.694 flat angles P-C4'-P energy: -7.130 tors. eta vs tors. theta energy: -14.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -259.298833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.298833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.298833 (E_RNA) where: Base-Base interactions energy: -181.068 where: short stacking energy: -78.103 Base-Backbone interact. energy: -0.337 local terms energy: -77.893694 where: bonds (distance) C4'-P energy: -12.394 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -14.642 flat angles P-C4'-P energy: -11.059 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: 3, replica: 5 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -257.105021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.105021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.105021 (E_RNA) where: Base-Base interactions energy: -185.537 where: short stacking energy: -74.453 Base-Backbone interact. energy: -0.011 local terms energy: -71.557021 where: bonds (distance) C4'-P energy: -14.265 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -7.341 tors. eta vs tors. theta energy: -19.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -253.905084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.905084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.905084 (E_RNA) where: Base-Base interactions energy: -179.933 where: short stacking energy: -74.611 Base-Backbone interact. energy: 0.675 local terms energy: -74.647538 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -9.796 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -21.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -250.461629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.461629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.461629 (E_RNA) where: Base-Base interactions energy: -183.383 where: short stacking energy: -70.099 Base-Backbone interact. energy: -0.027 local terms energy: -67.052410 where: bonds (distance) C4'-P energy: -11.117 bonds (distance) P-C4' energy: -12.717 flat angles C4'-P-C4' energy: -12.937 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -21.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -248.466135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.466135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.466135 (E_RNA) where: Base-Base interactions energy: -179.553 where: short stacking energy: -72.566 Base-Backbone interact. energy: -0.308 local terms energy: -68.604534 where: bonds (distance) C4'-P energy: -11.791 bonds (distance) P-C4' energy: -12.651 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -8.440 tors. eta vs tors. theta energy: -19.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -155.789023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.789023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.789023 (E_RNA) where: Base-Base interactions energy: -96.517 where: short stacking energy: -43.176 Base-Backbone interact. energy: -0.240 local terms energy: -59.032060 where: bonds (distance) C4'-P energy: -10.985 bonds (distance) P-C4' energy: -12.707 flat angles C4'-P-C4' energy: -16.915 flat angles P-C4'-P energy: -6.757 tors. eta vs tors. theta energy: -11.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -82.714445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.714445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.714445 (E_RNA) where: Base-Base interactions energy: -29.503 where: short stacking energy: -28.923 Base-Backbone interact. energy: -0.406 local terms energy: -52.804995 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -9.863 flat angles P-C4'-P energy: -7.389 tors. eta vs tors. theta energy: -3.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -80.628320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.628320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.628320 (E_RNA) where: Base-Base interactions energy: -31.548 where: short stacking energy: -31.548 Base-Backbone interact. energy: -0.021 local terms energy: -49.058679 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -9.132 flat angles P-C4'-P energy: -6.090 tors. eta vs tors. theta energy: -2.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -78.687521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.687521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.687521 (E_RNA) where: Base-Base interactions energy: -30.422 where: short stacking energy: -12.755 Base-Backbone interact. energy: -0.156 local terms energy: -48.109861 where: bonds (distance) C4'-P energy: -11.615 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: 1.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -268.810090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.810090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.810090 (E_RNA) where: Base-Base interactions energy: -197.766 where: short stacking energy: -72.310 Base-Backbone interact. energy: -0.585 local terms energy: -70.459078 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -14.452 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -15.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -270.396126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.396126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.396126 (E_RNA) where: Base-Base interactions energy: -192.285 where: short stacking energy: -78.226 Base-Backbone interact. energy: -0.004 local terms energy: -78.107002 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -16.640 flat angles P-C4'-P energy: -7.972 tors. eta vs tors. theta energy: -22.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -251.323012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.323012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.323012 (E_RNA) where: Base-Base interactions energy: -173.980 where: short stacking energy: -72.136 Base-Backbone interact. energy: -0.013 local terms energy: -77.330060 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -10.206 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: 4, replica: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -251.798793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.798793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.798793 (E_RNA) where: Base-Base interactions energy: -184.396 where: short stacking energy: -73.030 Base-Backbone interact. energy: -0.102 local terms energy: -67.300246 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -13.192 flat angles C4'-P-C4' energy: -13.379 flat angles P-C4'-P energy: -7.079 tors. eta vs tors. theta energy: -19.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -257.062874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.062874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.062874 (E_RNA) where: Base-Base interactions energy: -181.312 where: short stacking energy: -67.025 Base-Backbone interact. energy: -0.129 local terms energy: -75.622369 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -10.808 flat angles C4'-P-C4' energy: -18.566 flat angles P-C4'-P energy: -9.401 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: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -229.565278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.565278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.565278 (E_RNA) where: Base-Base interactions energy: -165.615 where: short stacking energy: -67.890 Base-Backbone interact. energy: -0.477 local terms energy: -63.473099 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -15.306 flat angles P-C4'-P energy: -6.664 tors. eta vs tors. theta energy: -14.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -162.437754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.437754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.437754 (E_RNA) where: Base-Base interactions energy: -102.883 where: short stacking energy: -51.548 Base-Backbone interact. energy: -0.044 local terms energy: -59.510783 where: bonds (distance) C4'-P energy: -11.685 bonds (distance) P-C4' energy: -13.548 flat angles C4'-P-C4' energy: -13.087 flat angles P-C4'-P energy: -8.767 tors. eta vs tors. theta energy: -12.424 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: 9 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -91.688607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.688607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.688607 (E_RNA) where: Base-Base interactions energy: -38.392 where: short stacking energy: -33.495 Base-Backbone interact. energy: -0.170 local terms energy: -53.126591 where: bonds (distance) C4'-P energy: -12.472 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -10.154 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -6.541 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: 4 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -91.053659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.053659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.053659 (E_RNA) where: Base-Base interactions energy: -44.061 where: short stacking energy: -35.315 Base-Backbone interact. energy: -0.066 local terms energy: -46.926318 where: bonds (distance) C4'-P energy: -8.241 bonds (distance) P-C4' energy: -12.209 flat angles C4'-P-C4' energy: -12.478 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: -5.915 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: 7 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -110.590506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.590506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.590506 (E_RNA) where: Base-Base interactions energy: -61.722 where: short stacking energy: -27.472 Base-Backbone interact. energy: -0.450 local terms energy: -48.418842 where: bonds (distance) C4'-P energy: -12.437 bonds (distance) P-C4' energy: -13.954 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: 1.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -267.004767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.004767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.004767 (E_RNA) where: Base-Base interactions energy: -187.911 where: short stacking energy: -77.217 Base-Backbone interact. energy: -0.387 local terms energy: -78.707124 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -8.138 tors. eta vs tors. theta energy: -22.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -261.320904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.320904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.320904 (E_RNA) where: Base-Base interactions energy: -186.870 where: short stacking energy: -66.720 Base-Backbone interact. energy: -0.237 local terms energy: -74.213751 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -12.476 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -18.454 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: 3, replica: 6 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -250.926978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.926978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.926978 (E_RNA) where: Base-Base interactions energy: -174.374 where: short stacking energy: -65.645 Base-Backbone interact. energy: -0.099 local terms energy: -76.454173 where: bonds (distance) C4'-P energy: -13.387 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -18.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -243.849629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.849629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.849629 (E_RNA) where: Base-Base interactions energy: -175.535 where: short stacking energy: -65.268 Base-Backbone interact. energy: -0.198 local terms energy: -68.116747 where: bonds (distance) C4'-P energy: -12.471 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -14.424 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -12.485 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: 2 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -247.228542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.228542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.228542 (E_RNA) where: Base-Base interactions energy: -178.087 where: short stacking energy: -70.161 Base-Backbone interact. energy: -0.032 local terms energy: -69.109950 where: bonds (distance) C4'-P energy: -11.321 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -17.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -226.100072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.100072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.100072 (E_RNA) where: Base-Base interactions energy: -163.626 where: short stacking energy: -60.522 Base-Backbone interact. energy: 0.998 local terms energy: -63.472304 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -11.789 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -7.217 tors. eta vs tors. theta energy: -15.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -143.584636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.584636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.584636 (E_RNA) where: Base-Base interactions energy: -86.720 where: short stacking energy: -42.227 Base-Backbone interact. energy: -0.164 local terms energy: -56.701481 where: bonds (distance) C4'-P energy: -12.136 bonds (distance) P-C4' energy: -12.516 flat angles C4'-P-C4' energy: -11.760 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -9.653 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: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -87.838451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.838451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.838451 (E_RNA) where: Base-Base interactions energy: -35.082 where: short stacking energy: -31.811 Base-Backbone interact. energy: -0.118 local terms energy: -52.638662 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -11.047 flat angles C4'-P-C4' energy: -13.217 flat angles P-C4'-P energy: -8.989 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: 9, replica: 4 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -92.542250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.542250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.542250 (E_RNA) where: Base-Base interactions energy: -38.475 where: short stacking energy: -34.412 Base-Backbone interact. energy: -0.162 local terms energy: -53.906089 where: bonds (distance) C4'-P energy: -11.623 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -11.598 flat angles P-C4'-P energy: -6.273 tors. eta vs tors. theta energy: -11.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -87.565859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.565859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.565859 (E_RNA) where: Base-Base interactions energy: -40.587 where: short stacking energy: -33.060 Base-Backbone interact. energy: -0.242 local terms energy: -46.736318 where: bonds (distance) C4'-P energy: -12.670 bonds (distance) P-C4' energy: -10.031 flat angles C4'-P-C4' energy: -10.210 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -3.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -267.925142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.925142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.925142 (E_RNA) where: Base-Base interactions energy: -189.310 where: short stacking energy: -74.677 Base-Backbone interact. energy: -0.128 local terms energy: -78.487270 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -18.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -257.766449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.766449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.766449 (E_RNA) where: Base-Base interactions energy: -181.401 where: short stacking energy: -71.035 Base-Backbone interact. energy: 0.124 local terms energy: -76.489762 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -17.055 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -20.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -258.433716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.433716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.433716 (E_RNA) where: Base-Base interactions energy: -186.160 where: short stacking energy: -68.914 Base-Backbone interact. energy: -0.187 local terms energy: -72.087071 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -12.994 flat angles P-C4'-P energy: -11.882 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: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -251.459541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.459541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.459541 (E_RNA) where: Base-Base interactions energy: -177.538 where: short stacking energy: -73.310 Base-Backbone interact. energy: -0.099 local terms energy: -73.823055 where: bonds (distance) C4'-P energy: -16.811 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -15.475 flat angles P-C4'-P energy: -6.798 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: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -246.094021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.094021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.094021 (E_RNA) where: Base-Base interactions energy: -183.672 where: short stacking energy: -66.997 Base-Backbone interact. energy: -0.132 local terms energy: -62.290164 where: bonds (distance) C4'-P energy: -10.099 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -9.079 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -16.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -246.715077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.715077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.715077 (E_RNA) where: Base-Base interactions energy: -170.765 where: short stacking energy: -68.366 Base-Backbone interact. energy: -0.584 local terms energy: -75.365669 where: bonds (distance) C4'-P energy: -10.363 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -14.266 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -21.522 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: 95 Temperature: 1.200000 Total energy: -146.522339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.522339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.522339 (E_RNA) where: Base-Base interactions energy: -89.818 where: short stacking energy: -47.897 Base-Backbone interact. energy: -0.641 local terms energy: -56.062937 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -11.713 flat angles C4'-P-C4' energy: -13.394 flat angles P-C4'-P energy: -7.172 tors. eta vs tors. theta energy: -7.078 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: 95 Temperature: 1.250000 Total energy: -93.433739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.433739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.433739 (E_RNA) where: Base-Base interactions energy: -58.221 where: short stacking energy: -31.061 Base-Backbone interact. energy: -0.032 local terms energy: -35.180178 where: bonds (distance) C4'-P energy: -9.134 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -8.263 flat angles P-C4'-P energy: -1.900 tors. eta vs tors. theta energy: -0.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -87.455607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.455607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.455607 (E_RNA) where: Base-Base interactions energy: -34.064 where: short stacking energy: -31.820 Base-Backbone interact. energy: -0.075 local terms energy: -53.316706 where: bonds (distance) C4'-P energy: -9.558 bonds (distance) P-C4' energy: -12.870 flat angles C4'-P-C4' energy: -15.540 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -3.896 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: 7 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -79.044809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.044809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.044809 (E_RNA) where: Base-Base interactions energy: -36.261 where: short stacking energy: -23.298 Base-Backbone interact. energy: 1.444 local terms energy: -44.227651 where: bonds (distance) C4'-P energy: -9.676 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -9.717 flat angles P-C4'-P energy: -8.333 tors. eta vs tors. theta energy: -2.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -261.356695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.356695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.356695 (E_RNA) where: Base-Base interactions energy: -181.791 where: short stacking energy: -77.634 Base-Backbone interact. energy: -0.004 local terms energy: -79.561412 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -17.498 flat angles P-C4'-P energy: -7.876 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: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -254.132615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.132615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.132615 (E_RNA) where: Base-Base interactions energy: -175.507 where: short stacking energy: -68.367 Base-Backbone interact. energy: -0.589 local terms energy: -78.036141 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -8.464 tors. eta vs tors. theta energy: -19.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -257.099547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.099547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.099547 (E_RNA) where: Base-Base interactions energy: -181.048 where: short stacking energy: -70.102 Base-Backbone interact. energy: 0.078 local terms energy: -76.129167 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -15.354 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: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -249.788959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.788959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.788959 (E_RNA) where: Base-Base interactions energy: -176.736 where: short stacking energy: -73.792 Base-Backbone interact. energy: -0.022 local terms energy: -73.031549 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -11.025 flat angles C4'-P-C4' energy: -16.953 flat angles P-C4'-P energy: -7.362 tors. eta vs tors. theta energy: -20.770 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: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -237.491918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.491918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.491918 (E_RNA) where: Base-Base interactions energy: -164.199 where: short stacking energy: -68.547 Base-Backbone interact. energy: -0.070 local terms energy: -73.223619 where: bonds (distance) C4'-P energy: -13.792 bonds (distance) P-C4' energy: -12.090 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -19.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -247.535494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.535494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.535494 (E_RNA) where: Base-Base interactions energy: -174.920 where: short stacking energy: -64.877 Base-Backbone interact. energy: -0.115 local terms energy: -72.500976 where: bonds (distance) C4'-P energy: -15.373 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: -14.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -143.811653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.811653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.811653 (E_RNA) where: Base-Base interactions energy: -85.307 where: short stacking energy: -39.066 Base-Backbone interact. energy: -0.719 local terms energy: -57.785360 where: bonds (distance) C4'-P energy: -11.850 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -12.045 flat angles P-C4'-P energy: -10.806 tors. eta vs tors. theta energy: -8.161 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: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -86.661766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.661766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.661766 (E_RNA) where: Base-Base interactions energy: -32.601 where: short stacking energy: -28.603 Base-Backbone interact. energy: -0.150 local terms energy: -53.910214 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -15.158 flat angles C4'-P-C4' energy: -13.892 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -0.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -81.365386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.365386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.365386 (E_RNA) where: Base-Base interactions energy: -34.639 where: short stacking energy: -18.148 Base-Backbone interact. energy: -0.081 local terms energy: -46.645226 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -14.973 flat angles C4'-P-C4' energy: -10.664 flat angles P-C4'-P energy: -3.749 tors. eta vs tors. theta energy: -1.733 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: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -89.453725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.453725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.453725 (E_RNA) where: Base-Base interactions energy: -37.935 where: short stacking energy: -22.387 Base-Backbone interact. energy: -0.162 local terms energy: -51.355989 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -14.429 flat angles C4'-P-C4' energy: -11.222 flat angles P-C4'-P energy: -10.707 tors. eta vs tors. theta energy: -0.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -263.122919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.122919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.122919 (E_RNA) where: Base-Base interactions energy: -179.120 where: short stacking energy: -71.282 Base-Backbone interact. energy: -0.002 local terms energy: -84.000936 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -22.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -268.179416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.179416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.179416 (E_RNA) where: Base-Base interactions energy: -192.920 where: short stacking energy: -71.755 Base-Backbone interact. energy: -0.165 local terms energy: -75.093690 where: bonds (distance) C4'-P energy: -14.415 bonds (distance) P-C4' energy: -13.721 flat angles C4'-P-C4' energy: -18.317 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -16.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -260.030197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.030197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.030197 (E_RNA) where: Base-Base interactions energy: -184.610 where: short stacking energy: -73.775 Base-Backbone interact. energy: -0.778 local terms energy: -74.641922 where: bonds (distance) C4'-P energy: -10.226 bonds (distance) P-C4' energy: -14.042 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -22.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -257.558533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.558533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.558533 (E_RNA) where: Base-Base interactions energy: -185.234 where: short stacking energy: -71.175 Base-Backbone interact. energy: -0.458 local terms energy: -71.866883 where: bonds (distance) C4'-P energy: -11.498 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -6.995 tors. eta vs tors. theta energy: -20.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -248.160374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.160374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.160374 (E_RNA) where: Base-Base interactions energy: -173.843 where: short stacking energy: -71.344 Base-Backbone interact. energy: -0.020 local terms energy: -74.296925 where: bonds (distance) C4'-P energy: -12.612 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -8.278 tors. eta vs tors. theta energy: -19.997 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: 10 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -231.153407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.153407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.153407 (E_RNA) where: Base-Base interactions energy: -159.118 where: short stacking energy: -58.297 Base-Backbone interact. energy: -0.155 local terms energy: -71.879659 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -12.847 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -14.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -148.124658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.124658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.124658 (E_RNA) where: Base-Base interactions energy: -94.786 where: short stacking energy: -37.460 Base-Backbone interact. energy: 1.999 local terms energy: -55.337513 where: bonds (distance) C4'-P energy: -12.879 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -13.677 flat angles P-C4'-P energy: -10.475 tors. eta vs tors. theta energy: -2.504 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: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -84.636062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.636062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.636062 (E_RNA) where: Base-Base interactions energy: -36.399 where: short stacking energy: -36.399 Base-Backbone interact. energy: -0.122 local terms energy: -48.115429 where: bonds (distance) C4'-P energy: -10.570 bonds (distance) P-C4' energy: -10.988 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -6.350 tors. eta vs tors. theta energy: -6.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -75.659298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.659298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.659298 (E_RNA) where: Base-Base interactions energy: -29.398 where: short stacking energy: -19.425 Base-Backbone interact. energy: 0.023 local terms energy: -46.284450 where: bonds (distance) C4'-P energy: -12.695 bonds (distance) P-C4' energy: -12.472 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -6.845 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: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -82.135126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.135126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.135126 (E_RNA) where: Base-Base interactions energy: -32.535 where: short stacking energy: -28.735 Base-Backbone interact. energy: -0.143 local terms energy: -49.457396 where: bonds (distance) C4'-P energy: -10.463 bonds (distance) P-C4' energy: -12.760 flat angles C4'-P-C4' energy: -12.824 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -1.246 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: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -261.675092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.675092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.675092 (E_RNA) where: Base-Base interactions energy: -183.091 where: short stacking energy: -73.606 Base-Backbone interact. energy: -0.280 local terms energy: -78.304421 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -14.220 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -12.052 tors. eta vs tors. theta energy: -20.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -251.590143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.590143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.590143 (E_RNA) where: Base-Base interactions energy: -186.943 where: short stacking energy: -72.699 Base-Backbone interact. energy: -0.107 local terms energy: -64.539937 where: bonds (distance) C4'-P energy: -8.564 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -12.608 tors. eta vs tors. theta energy: -13.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -249.345316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.345316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.345316 (E_RNA) where: Base-Base interactions energy: -174.094 where: short stacking energy: -69.451 Base-Backbone interact. energy: -0.077 local terms energy: -75.175115 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -13.854 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -12.028 tors. eta vs tors. theta energy: -18.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -251.237825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.237825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.237825 (E_RNA) where: Base-Base interactions energy: -179.150 where: short stacking energy: -66.927 Base-Backbone interact. energy: -0.124 local terms energy: -71.964228 where: bonds (distance) C4'-P energy: -10.022 bonds (distance) P-C4' energy: -13.633 flat angles C4'-P-C4' energy: -15.396 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -20.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -238.199656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.199656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.199656 (E_RNA) where: Base-Base interactions energy: -167.283 where: short stacking energy: -66.592 Base-Backbone interact. energy: -0.179 local terms energy: -70.737374 where: bonds (distance) C4'-P energy: -12.819 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -13.895 flat angles P-C4'-P energy: -9.208 tors. eta vs tors. theta energy: -17.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -245.997881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.997881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.997881 (E_RNA) where: Base-Base interactions energy: -171.964 where: short stacking energy: -63.897 Base-Backbone interact. energy: -0.101 local terms energy: -73.932797 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -13.403 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -19.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -148.125059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.125059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.125059 (E_RNA) where: Base-Base interactions energy: -87.338 where: short stacking energy: -42.368 Base-Backbone interact. energy: 0.016 local terms energy: -60.803337 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -13.338 flat angles C4'-P-C4' energy: -11.767 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -14.015 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: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -114.256408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.256408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.256408 (E_RNA) where: Base-Base interactions energy: -60.364 where: short stacking energy: -25.226 Base-Backbone interact. energy: -0.153 local terms energy: -53.739489 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -6.966 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -8.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -93.231789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.231789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.231789 (E_RNA) where: Base-Base interactions energy: -36.880 where: short stacking energy: -27.363 Base-Backbone interact. energy: 1.534 local terms energy: -57.885881 where: bonds (distance) C4'-P energy: -16.062 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -16.630 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: -1.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -77.716357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.716357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.716357 (E_RNA) where: Base-Base interactions energy: -29.010 where: short stacking energy: -26.305 Base-Backbone interact. energy: -1.299 local terms energy: -47.407411 where: bonds (distance) C4'-P energy: -10.931 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -13.956 flat angles P-C4'-P energy: -3.397 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: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -259.446421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.446421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.446421 (E_RNA) where: Base-Base interactions energy: -181.155 where: short stacking energy: -75.620 Base-Backbone interact. energy: -0.019 local terms energy: -78.272296 where: bonds (distance) C4'-P energy: -15.100 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -20.063 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: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -260.761444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.761444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.761444 (E_RNA) where: Base-Base interactions energy: -185.678 where: short stacking energy: -74.598 Base-Backbone interact. energy: -0.031 local terms energy: -75.052344 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -12.929 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -20.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -255.000007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.000007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.000007 (E_RNA) where: Base-Base interactions energy: -183.123 where: short stacking energy: -65.224 Base-Backbone interact. energy: -0.233 local terms energy: -71.644065 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -14.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -253.181529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.181529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.181529 (E_RNA) where: Base-Base interactions energy: -182.513 where: short stacking energy: -64.197 Base-Backbone interact. energy: -0.453 local terms energy: -70.215085 where: bonds (distance) C4'-P energy: -13.841 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -14.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -250.534209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.534209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.534209 (E_RNA) where: Base-Base interactions energy: -177.032 where: short stacking energy: -75.820 Base-Backbone interact. energy: -0.001 local terms energy: -73.500966 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -10.527 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -21.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -243.662985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.662985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.662985 (E_RNA) where: Base-Base interactions energy: -173.889 where: short stacking energy: -69.702 Base-Backbone interact. energy: -0.010 local terms energy: -69.764016 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -13.743 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -20.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -155.779552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.779552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.779552 (E_RNA) where: Base-Base interactions energy: -92.420 where: short stacking energy: -49.289 Base-Backbone interact. energy: -0.044 local terms energy: -63.315467 where: bonds (distance) C4'-P energy: -7.549 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -9.266 tors. eta vs tors. theta energy: -13.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -83.873610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.873610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.873610 (E_RNA) where: Base-Base interactions energy: -40.781 where: short stacking energy: -31.057 Base-Backbone interact. energy: -0.207 local terms energy: -42.885364 where: bonds (distance) C4'-P energy: -12.700 bonds (distance) P-C4' energy: -13.720 flat angles C4'-P-C4' energy: -8.526 flat angles P-C4'-P energy: -6.604 tors. eta vs tors. theta energy: -1.336 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: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -82.796381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.796381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.796381 (E_RNA) where: Base-Base interactions energy: -29.819 where: short stacking energy: -20.539 Base-Backbone interact. energy: -0.299 local terms energy: -52.678555 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -13.182 flat angles P-C4'-P energy: -3.179 tors. eta vs tors. theta energy: -3.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -71.901224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.901224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.901224 (E_RNA) where: Base-Base interactions energy: -26.010 where: short stacking energy: -26.010 Base-Backbone interact. energy: -0.141 local terms energy: -45.749892 where: bonds (distance) C4'-P energy: -8.092 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -13.666 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -0.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -266.833093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.833093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.833093 (E_RNA) where: Base-Base interactions energy: -184.165 where: short stacking energy: -74.245 Base-Backbone interact. energy: -0.048 local terms energy: -82.620341 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -17.728 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -21.153 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: 2, replica: 5 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -260.684658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.684658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.684658 (E_RNA) where: Base-Base interactions energy: -182.543 where: short stacking energy: -74.232 Base-Backbone interact. energy: -0.500 local terms energy: -77.642026 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -14.908 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -20.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -258.411551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.411551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.411551 (E_RNA) where: Base-Base interactions energy: -194.872 where: short stacking energy: -66.981 Base-Backbone interact. energy: -0.159 local terms energy: -63.379948 where: bonds (distance) C4'-P energy: -9.085 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -14.725 flat angles P-C4'-P energy: -7.064 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: 4, replica: 10 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -253.621261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.621261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.621261 (E_RNA) where: Base-Base interactions energy: -186.284 where: short stacking energy: -65.934 Base-Backbone interact. energy: 0.127 local terms energy: -67.464220 where: bonds (distance) C4'-P energy: -10.915 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -16.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -258.753411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.753411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.753411 (E_RNA) where: Base-Base interactions energy: -189.759 where: short stacking energy: -77.690 Base-Backbone interact. energy: -0.292 local terms energy: -68.702218 where: bonds (distance) C4'-P energy: -11.237 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -13.644 flat angles P-C4'-P energy: -6.538 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: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -250.193725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.193725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.193725 (E_RNA) where: Base-Base interactions energy: -190.341 where: short stacking energy: -68.267 Base-Backbone interact. energy: -0.894 local terms energy: -58.959409 where: bonds (distance) C4'-P energy: -12.827 bonds (distance) P-C4' energy: -12.001 flat angles C4'-P-C4' energy: -12.618 flat angles P-C4'-P energy: -5.306 tors. eta vs tors. theta energy: -16.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -154.492497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.492497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.492497 (E_RNA) where: Base-Base interactions energy: -92.457 where: short stacking energy: -54.364 Base-Backbone interact. energy: -0.030 local terms energy: -62.005436 where: bonds (distance) C4'-P energy: -11.018 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -14.398 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -8.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -85.122643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.122643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.122643 (E_RNA) where: Base-Base interactions energy: -31.748 where: short stacking energy: -31.748 Base-Backbone interact. energy: -0.644 local terms energy: -52.731190 where: bonds (distance) C4'-P energy: -9.726 bonds (distance) P-C4' energy: -14.098 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -4.258 tors. eta vs tors. theta energy: -9.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -92.243469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.243469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.243469 (E_RNA) where: Base-Base interactions energy: -39.767 where: short stacking energy: -23.767 Base-Backbone interact. energy: -0.632 local terms energy: -51.844877 where: bonds (distance) C4'-P energy: -11.732 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -14.918 flat angles P-C4'-P energy: -7.828 tors. eta vs tors. theta energy: -2.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -80.401363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.401363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.401363 (E_RNA) where: Base-Base interactions energy: -40.520 where: short stacking energy: -26.678 Base-Backbone interact. energy: 0.811 local terms energy: -40.692221 where: bonds (distance) C4'-P energy: -11.559 bonds (distance) P-C4' energy: -10.870 flat angles C4'-P-C4' energy: -8.219 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: -0.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -267.329544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.329544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.329544 (E_RNA) where: Base-Base interactions energy: -185.889 where: short stacking energy: -73.478 Base-Backbone interact. energy: -0.034 local terms energy: -81.406773 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -17.862 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -12.132 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: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -269.164292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.164292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.164292 (E_RNA) where: Base-Base interactions energy: -203.988 where: short stacking energy: -67.331 Base-Backbone interact. energy: -0.077 local terms energy: -65.099195 where: bonds (distance) C4'-P energy: -11.214 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -2.515 tors. eta vs tors. theta energy: -16.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -263.449987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.449987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.449987 (E_RNA) where: Base-Base interactions energy: -184.605 where: short stacking energy: -77.219 Base-Backbone interact. energy: -0.057 local terms energy: -78.787968 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -19.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -248.145417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.145417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.145417 (E_RNA) where: Base-Base interactions energy: -180.377 where: short stacking energy: -63.882 Base-Backbone interact. energy: -0.049 local terms energy: -67.720304 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -13.971 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -8.314 tors. eta vs tors. theta energy: -13.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -252.504504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.504504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.504504 (E_RNA) where: Base-Base interactions energy: -187.010 where: short stacking energy: -73.245 Base-Backbone interact. energy: -0.028 local terms energy: -65.466629 where: bonds (distance) C4'-P energy: -13.122 bonds (distance) P-C4' energy: -10.741 flat angles C4'-P-C4' energy: -14.399 flat angles P-C4'-P energy: -8.151 tors. eta vs tors. theta energy: -19.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -239.469367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.469367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.469367 (E_RNA) where: Base-Base interactions energy: -169.342 where: short stacking energy: -67.883 Base-Backbone interact. energy: -0.548 local terms energy: -69.578813 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -12.507 flat angles P-C4'-P energy: -9.630 tors. eta vs tors. theta energy: -17.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -142.878272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.878272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.878272 (E_RNA) where: Base-Base interactions energy: -86.898 where: short stacking energy: -45.655 Base-Backbone interact. energy: -0.103 local terms energy: -55.877823 where: bonds (distance) C4'-P energy: -8.449 bonds (distance) P-C4' energy: -13.563 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -8.726 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: 9 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -89.236621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.236621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.236621 (E_RNA) where: Base-Base interactions energy: -32.178 where: short stacking energy: -31.251 Base-Backbone interact. energy: 0.685 local terms energy: -57.743720 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -12.295 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -3.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -98.788019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.788019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.788019 (E_RNA) where: Base-Base interactions energy: -47.554 where: short stacking energy: -32.544 Base-Backbone interact. energy: -0.258 local terms energy: -50.975362 where: bonds (distance) C4'-P energy: -12.314 bonds (distance) P-C4' energy: -14.764 flat angles C4'-P-C4' energy: -12.845 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -2.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -81.729621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.729621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.729621 (E_RNA) where: Base-Base interactions energy: -29.643 where: short stacking energy: -25.300 Base-Backbone interact. energy: -0.078 local terms energy: -52.008535 where: bonds (distance) C4'-P energy: -10.807 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -8.820 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -3.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -269.883652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.883652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.883652 (E_RNA) where: Base-Base interactions energy: -193.717 where: short stacking energy: -71.354 Base-Backbone interact. energy: -0.036 local terms energy: -76.130649 where: bonds (distance) C4'-P energy: -13.982 bonds (distance) P-C4' energy: -14.212 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -9.793 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: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -260.219384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.219384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.219384 (E_RNA) where: Base-Base interactions energy: -190.792 where: short stacking energy: -67.508 Base-Backbone interact. energy: -0.146 local terms energy: -69.281538 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -13.563 flat angles C4'-P-C4' energy: -13.423 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -18.007 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: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -261.449540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.449540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.449540 (E_RNA) where: Base-Base interactions energy: -188.741 where: short stacking energy: -71.368 Base-Backbone interact. energy: -0.130 local terms energy: -72.578646 where: bonds (distance) C4'-P energy: -12.480 bonds (distance) P-C4' energy: -12.477 flat angles C4'-P-C4' energy: -18.658 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -17.936 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: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -253.830602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.830602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.830602 (E_RNA) where: Base-Base interactions energy: -176.415 where: short stacking energy: -76.201 Base-Backbone interact. energy: -0.609 local terms energy: -76.806197 where: bonds (distance) C4'-P energy: -11.605 bonds (distance) P-C4' energy: -15.530 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -21.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -245.070537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.070537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.070537 (E_RNA) where: Base-Base interactions energy: -171.050 where: short stacking energy: -73.798 Base-Backbone interact. energy: -0.159 local terms energy: -73.861715 where: bonds (distance) C4'-P energy: -14.078 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -17.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -252.656577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.656577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.656577 (E_RNA) where: Base-Base interactions energy: -180.373 where: short stacking energy: -75.449 Base-Backbone interact. energy: -0.047 local terms energy: -72.236500 where: bonds (distance) C4'-P energy: -12.759 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -11.827 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -22.797 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: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -144.825350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.825350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.825350 (E_RNA) where: Base-Base interactions energy: -92.319 where: short stacking energy: -48.942 Base-Backbone interact. energy: -0.395 local terms energy: -52.111949 where: bonds (distance) C4'-P energy: -12.314 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -9.431 flat angles P-C4'-P energy: -7.181 tors. eta vs tors. theta energy: -9.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -88.203929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.203929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.203929 (E_RNA) where: Base-Base interactions energy: -40.056 where: short stacking energy: -40.056 Base-Backbone interact. energy: -0.005 local terms energy: -48.143086 where: bonds (distance) C4'-P energy: -11.478 bonds (distance) P-C4' energy: -11.367 flat angles C4'-P-C4' energy: -9.861 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -6.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -82.198478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.198478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.198478 (E_RNA) where: Base-Base interactions energy: -35.620 where: short stacking energy: -22.239 Base-Backbone interact. energy: -0.311 local terms energy: -46.267701 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -10.186 flat angles P-C4'-P energy: -10.264 tors. eta vs tors. theta energy: 3.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -89.039026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.039026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.039026 (E_RNA) where: Base-Base interactions energy: -39.439 where: short stacking energy: -34.413 Base-Backbone interact. energy: -0.019 local terms energy: -49.580987 where: bonds (distance) C4'-P energy: -10.166 bonds (distance) P-C4' energy: -16.353 flat angles C4'-P-C4' energy: -12.490 flat angles P-C4'-P energy: -5.843 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: 1, replica: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -264.333078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.333078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.333078 (E_RNA) where: Base-Base interactions energy: -193.894 where: short stacking energy: -76.718 Base-Backbone interact. energy: -0.052 local terms energy: -70.387024 where: bonds (distance) C4'-P energy: -9.788 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -13.802 flat angles P-C4'-P energy: -8.034 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: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -254.820780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.820780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.820780 (E_RNA) where: Base-Base interactions energy: -176.994 where: short stacking energy: -71.428 Base-Backbone interact. energy: -0.095 local terms energy: -77.732065 where: bonds (distance) C4'-P energy: -15.841 bonds (distance) P-C4' energy: -16.768 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: -21.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -255.027475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.027475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.027475 (E_RNA) where: Base-Base interactions energy: -180.086 where: short stacking energy: -73.292 Base-Backbone interact. energy: -0.002 local terms energy: -74.939416 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -14.278 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -9.870 tors. eta vs tors. theta energy: -19.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -247.688104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.688104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.688104 (E_RNA) where: Base-Base interactions energy: -172.812 where: short stacking energy: -75.921 Base-Backbone interact. energy: -0.058 local terms energy: -74.818379 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -20.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -247.219491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.219491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.219491 (E_RNA) where: Base-Base interactions energy: -168.982 where: short stacking energy: -74.331 Base-Backbone interact. energy: -0.007 local terms energy: -78.230479 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -22.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -241.150102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.150102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.150102 (E_RNA) where: Base-Base interactions energy: -167.499 where: short stacking energy: -71.341 Base-Backbone interact. energy: -0.038 local terms energy: -73.613195 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -7.587 tors. eta vs tors. theta energy: -21.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -150.524707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.524707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.524707 (E_RNA) where: Base-Base interactions energy: -91.477 where: short stacking energy: -48.684 Base-Backbone interact. energy: -0.233 local terms energy: -58.814873 where: bonds (distance) C4'-P energy: -13.036 bonds (distance) P-C4' energy: -10.932 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -7.826 tors. eta vs tors. theta energy: -11.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -88.912011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.912011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.912011 (E_RNA) where: Base-Base interactions energy: -38.109 where: short stacking energy: -26.368 Base-Backbone interact. energy: -0.187 local terms energy: -50.615906 where: bonds (distance) C4'-P energy: -11.450 bonds (distance) P-C4' energy: -15.196 flat angles C4'-P-C4' energy: -13.467 flat angles P-C4'-P energy: -12.956 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: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -85.619984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.619984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.619984 (E_RNA) where: Base-Base interactions energy: -29.778 where: short stacking energy: -26.533 Base-Backbone interact. energy: 0.041 local terms energy: -55.882486 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -15.109 flat angles P-C4'-P energy: -7.190 tors. eta vs tors. theta energy: -1.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -76.096493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.096493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.096493 (E_RNA) where: Base-Base interactions energy: -26.995 where: short stacking energy: -21.238 Base-Backbone interact. energy: -0.362 local terms energy: -48.738984 where: bonds (distance) C4'-P energy: -11.223 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -12.233 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -2.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -261.661581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.661581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.661581 (E_RNA) where: Base-Base interactions energy: -182.431 where: short stacking energy: -69.766 Base-Backbone interact. energy: -0.591 local terms energy: -78.639793 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -17.122 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -18.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -261.969443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.969443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.969443 (E_RNA) where: Base-Base interactions energy: -189.951 where: short stacking energy: -79.081 Base-Backbone interact. energy: -0.089 local terms energy: -71.929216 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -14.539 flat angles C4'-P-C4' energy: -12.420 flat angles P-C4'-P energy: -8.093 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: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -255.389297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.389297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.389297 (E_RNA) where: Base-Base interactions energy: -177.171 where: short stacking energy: -74.231 Base-Backbone interact. energy: -0.001 local terms energy: -78.217495 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -12.685 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -21.040 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: 104 Temperature: 1.050000 Total energy: -249.580421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.580421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.580421 (E_RNA) where: Base-Base interactions energy: -180.104 where: short stacking energy: -74.549 Base-Backbone interact. energy: -0.114 local terms energy: -69.362658 where: bonds (distance) C4'-P energy: -10.682 bonds (distance) P-C4' energy: -13.081 flat angles C4'-P-C4' energy: -15.366 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -19.936 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: 1 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -252.827202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.827202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.827202 (E_RNA) where: Base-Base interactions energy: -175.343 where: short stacking energy: -69.450 Base-Backbone interact. energy: -0.016 local terms energy: -77.468365 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -12.373 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -18.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -229.682389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.682389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.682389 (E_RNA) where: Base-Base interactions energy: -165.822 where: short stacking energy: -61.933 Base-Backbone interact. energy: -0.105 local terms energy: -63.755588 where: bonds (distance) C4'-P energy: -8.574 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -14.210 flat angles P-C4'-P energy: -4.816 tors. eta vs tors. theta energy: -19.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -140.050422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.050422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.050422 (E_RNA) where: Base-Base interactions energy: -82.802 where: short stacking energy: -32.083 Base-Backbone interact. energy: -0.527 local terms energy: -56.721848 where: bonds (distance) C4'-P energy: -9.218 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -10.303 tors. eta vs tors. theta energy: -3.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -89.213108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.213108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.213108 (E_RNA) where: Base-Base interactions energy: -33.018 where: short stacking energy: -28.807 Base-Backbone interact. energy: -0.099 local terms energy: -56.096769 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -14.472 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -3.861 tors. eta vs tors. theta energy: -7.213 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: 9, replica: 7 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -81.290912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.290912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.290912 (E_RNA) where: Base-Base interactions energy: -27.082 where: short stacking energy: -22.339 Base-Backbone interact. energy: -0.278 local terms energy: -53.931359 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -14.100 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -1.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -77.469734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.469734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.469734 (E_RNA) where: Base-Base interactions energy: -23.573 where: short stacking energy: -23.573 Base-Backbone interact. energy: -0.132 local terms energy: -53.765149 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -11.847 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -3.497 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: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -269.311204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.311204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.311204 (E_RNA) where: Base-Base interactions energy: -197.053 where: short stacking energy: -75.521 Base-Backbone interact. energy: -0.637 local terms energy: -71.621067 where: bonds (distance) C4'-P energy: -12.463 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -7.251 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: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -276.171075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.171075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.171075 (E_RNA) where: Base-Base interactions energy: -199.153 where: short stacking energy: -77.397 Base-Backbone interact. energy: -0.234 local terms energy: -76.784110 where: bonds (distance) C4'-P energy: -12.443 bonds (distance) P-C4' energy: -13.770 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -24.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -253.921019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.921019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.921019 (E_RNA) where: Base-Base interactions energy: -175.344 where: short stacking energy: -67.700 Base-Backbone interact. energy: -0.018 local terms energy: -78.559126 where: bonds (distance) C4'-P energy: -15.527 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -19.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -255.243030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.243030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.243030 (E_RNA) where: Base-Base interactions energy: -192.375 where: short stacking energy: -74.060 Base-Backbone interact. energy: -0.616 local terms energy: -62.252393 where: bonds (distance) C4'-P energy: -8.342 bonds (distance) P-C4' energy: -14.654 flat angles C4'-P-C4' energy: -13.263 flat angles P-C4'-P energy: -4.006 tors. eta vs tors. theta energy: -21.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -251.931505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.931505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.931505 (E_RNA) where: Base-Base interactions energy: -175.067 where: short stacking energy: -68.695 Base-Backbone interact. energy: -0.006 local terms energy: -76.858420 where: bonds (distance) C4'-P energy: -10.802 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -21.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -235.414034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.414034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.414034 (E_RNA) where: Base-Base interactions energy: -163.552 where: short stacking energy: -59.642 Base-Backbone interact. energy: -0.238 local terms energy: -71.624265 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -12.071 flat angles C4'-P-C4' energy: -13.518 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -15.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -152.302202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.302202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.302202 (E_RNA) where: Base-Base interactions energy: -92.375 where: short stacking energy: -50.137 Base-Backbone interact. energy: -0.063 local terms energy: -59.864417 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -8.481 tors. eta vs tors. theta energy: -5.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -114.413617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.413617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.413617 (E_RNA) where: Base-Base interactions energy: -58.925 where: short stacking energy: -32.797 Base-Backbone interact. energy: -0.241 local terms energy: -55.247625 where: bonds (distance) C4'-P energy: -13.468 bonds (distance) P-C4' energy: -11.150 flat angles C4'-P-C4' energy: -11.815 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -8.656 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: 4 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -81.084949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.084949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.084949 (E_RNA) where: Base-Base interactions energy: -25.431 where: short stacking energy: -12.242 Base-Backbone interact. energy: -0.277 local terms energy: -55.376544 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -7.793 tors. eta vs tors. theta energy: 2.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -79.357487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.357487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.357487 (E_RNA) where: Base-Base interactions energy: -28.395 where: short stacking energy: -24.736 Base-Backbone interact. energy: -0.092 local terms energy: -50.870570 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -13.637 flat angles C4'-P-C4' energy: -12.170 flat angles P-C4'-P energy: -8.800 tors. eta vs tors. theta energy: -1.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -269.374990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.374990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.374990 (E_RNA) where: Base-Base interactions energy: -194.513 where: short stacking energy: -69.036 Base-Backbone interact. energy: -0.094 local terms energy: -74.768289 where: bonds (distance) C4'-P energy: -11.987 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -9.213 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: 2 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -266.537862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.537862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.537862 (E_RNA) where: Base-Base interactions energy: -184.119 where: short stacking energy: -74.491 Base-Backbone interact. energy: -0.023 local terms energy: -82.396077 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -17.212 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -20.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -261.233268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.233268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.233268 (E_RNA) where: Base-Base interactions energy: -191.185 where: short stacking energy: -73.522 Base-Backbone interact. energy: -0.003 local terms energy: -70.045190 where: bonds (distance) C4'-P energy: -15.853 bonds (distance) P-C4' energy: -13.236 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -4.760 tors. eta vs tors. theta energy: -20.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -252.823950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.823950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.823950 (E_RNA) where: Base-Base interactions energy: -175.219 where: short stacking energy: -73.750 Base-Backbone interact. energy: -0.001 local terms energy: -77.604163 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -13.673 flat angles C4'-P-C4' energy: -13.918 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -21.219 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: 6 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -255.264427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.264427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.264427 (E_RNA) where: Base-Base interactions energy: -187.418 where: short stacking energy: -66.139 Base-Backbone interact. energy: -0.338 local terms energy: -67.508659 where: bonds (distance) C4'-P energy: -11.358 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -8.241 tors. eta vs tors. theta energy: -15.792 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: 106 Temperature: 1.150000 Total energy: -246.982868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.982868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.982868 (E_RNA) where: Base-Base interactions energy: -178.426 where: short stacking energy: -78.333 Base-Backbone interact. energy: -0.038 local terms energy: -68.518878 where: bonds (distance) C4'-P energy: -13.974 bonds (distance) P-C4' energy: -12.277 flat angles C4'-P-C4' energy: -13.461 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: -20.415 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: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -150.965505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.965505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.965505 (E_RNA) where: Base-Base interactions energy: -96.143 where: short stacking energy: -43.112 Base-Backbone interact. energy: -1.165 local terms energy: -53.657823 where: bonds (distance) C4'-P energy: -10.510 bonds (distance) P-C4' energy: -11.539 flat angles C4'-P-C4' energy: -9.306 flat angles P-C4'-P energy: -10.336 tors. eta vs tors. theta energy: -11.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -96.440574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.440574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.440574 (E_RNA) where: Base-Base interactions energy: -33.708 where: short stacking energy: -33.708 Base-Backbone interact. energy: -0.006 local terms energy: -62.725690 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -11.400 tors. eta vs tors. theta energy: -3.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -76.655203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.655203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.655203 (E_RNA) where: Base-Base interactions energy: -31.557 where: short stacking energy: -30.460 Base-Backbone interact. energy: 1.139 local terms energy: -46.237190 where: bonds (distance) C4'-P energy: -14.713 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -9.995 flat angles P-C4'-P energy: -8.051 tors. eta vs tors. theta energy: 1.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -74.036865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.036865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.036865 (E_RNA) where: Base-Base interactions energy: -26.445 where: short stacking energy: -22.623 Base-Backbone interact. energy: 0.051 local terms energy: -47.643059 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -12.667 flat angles C4'-P-C4' energy: -8.467 flat angles P-C4'-P energy: -10.032 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: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -260.903877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.903877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.903877 (E_RNA) where: Base-Base interactions energy: -180.241 where: short stacking energy: -76.137 Base-Backbone interact. energy: -0.012 local terms energy: -80.651439 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -10.295 tors. eta vs tors. theta energy: -22.819 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: 2, replica: 3 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -268.258188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.258188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.258188 (E_RNA) where: Base-Base interactions energy: -200.899 where: short stacking energy: -79.731 Base-Backbone interact. energy: -0.178 local terms energy: -67.181078 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -9.837 flat angles P-C4'-P energy: -6.358 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: 3, replica: 2 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -252.689194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.689194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.689194 (E_RNA) where: Base-Base interactions energy: -170.480 where: short stacking energy: -69.404 Base-Backbone interact. energy: -0.333 local terms energy: -81.875796 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -17.960 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -10.182 tors. eta vs tors. theta energy: -21.690 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: 6 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -264.095964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.095964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.095964 (E_RNA) where: Base-Base interactions energy: -193.615 where: short stacking energy: -68.626 Base-Backbone interact. energy: -0.064 local terms energy: -70.417835 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -8.390 tors. eta vs tors. theta energy: -15.465 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: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -250.807459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.807459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.807459 (E_RNA) where: Base-Base interactions energy: -177.908 where: short stacking energy: -75.547 Base-Backbone interact. energy: -0.001 local terms energy: -72.898733 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -13.496 flat angles P-C4'-P energy: -6.929 tors. eta vs tors. theta energy: -20.758 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: 10 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -244.964395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.964395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.964395 (E_RNA) where: Base-Base interactions energy: -182.939 where: short stacking energy: -61.511 Base-Backbone interact. energy: -0.195 local terms energy: -61.830434 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -12.683 flat angles C4'-P-C4' energy: -12.118 flat angles P-C4'-P energy: -4.349 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: 7, replica: 8 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -143.149339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.149339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.149339 (E_RNA) where: Base-Base interactions energy: -88.656 where: short stacking energy: -47.607 Base-Backbone interact. energy: 0.028 local terms energy: -54.522227 where: bonds (distance) C4'-P energy: -10.983 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: -4.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -98.001406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.001406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.001406 (E_RNA) where: Base-Base interactions energy: -46.123 where: short stacking energy: -23.365 Base-Backbone interact. energy: -0.185 local terms energy: -51.692520 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -13.216 flat angles C4'-P-C4' energy: -10.300 flat angles P-C4'-P energy: -7.987 tors. eta vs tors. theta energy: -5.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -82.944062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.944062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.944062 (E_RNA) where: Base-Base interactions energy: -41.496 where: short stacking energy: -32.437 Base-Backbone interact. energy: -0.321 local terms energy: -41.126807 where: bonds (distance) C4'-P energy: -10.980 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -6.091 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: 0.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -81.548582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.548582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.548582 (E_RNA) where: Base-Base interactions energy: -35.291 where: short stacking energy: -35.291 Base-Backbone interact. energy: -0.106 local terms energy: -46.151378 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -13.534 flat angles C4'-P-C4' energy: -7.786 flat angles P-C4'-P energy: -3.952 tors. eta vs tors. theta energy: -8.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -267.031245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.031245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.031245 (E_RNA) where: Base-Base interactions energy: -187.194 where: short stacking energy: -76.693 Base-Backbone interact. energy: -0.152 local terms energy: -79.684784 where: bonds (distance) C4'-P energy: -11.725 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -17.644 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -22.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -260.859957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.859957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.859957 (E_RNA) where: Base-Base interactions energy: -181.277 where: short stacking energy: -74.116 Base-Backbone interact. energy: -0.075 local terms energy: -79.508132 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -14.250 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -23.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -269.546383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.546383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.546383 (E_RNA) where: Base-Base interactions energy: -199.243 where: short stacking energy: -74.399 Base-Backbone interact. energy: -0.127 local terms energy: -70.176598 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -15.344 flat angles C4'-P-C4' energy: -15.219 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -16.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -244.383807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.383807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.383807 (E_RNA) where: Base-Base interactions energy: -170.197 where: short stacking energy: -71.305 Base-Backbone interact. energy: -0.003 local terms energy: -74.183892 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -8.624 tors. eta vs tors. theta energy: -22.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -245.074003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.074003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.074003 (E_RNA) where: Base-Base interactions energy: -180.226 where: short stacking energy: -66.209 Base-Backbone interact. energy: -0.146 local terms energy: -64.701625 where: bonds (distance) C4'-P energy: -11.230 bonds (distance) P-C4' energy: -15.136 flat angles C4'-P-C4' energy: -9.074 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -16.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -243.697066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.697066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.697066 (E_RNA) where: Base-Base interactions energy: -175.142 where: short stacking energy: -73.447 Base-Backbone interact. energy: 0.644 local terms energy: -69.199624 where: bonds (distance) C4'-P energy: -11.288 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -16.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -154.612817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.612817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.612817 (E_RNA) where: Base-Base interactions energy: -94.586 where: short stacking energy: -50.379 Base-Backbone interact. energy: -0.028 local terms energy: -59.998899 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -11.173 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: -6.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -82.360858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.360858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.360858 (E_RNA) where: Base-Base interactions energy: -30.780 where: short stacking energy: -31.480 Base-Backbone interact. energy: -1.353 local terms energy: -50.228219 where: bonds (distance) C4'-P energy: -9.540 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -15.833 flat angles P-C4'-P energy: -6.014 tors. eta vs tors. theta energy: -2.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -84.948173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.948173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.948173 (E_RNA) where: Base-Base interactions energy: -34.651 where: short stacking energy: -21.458 Base-Backbone interact. energy: -0.411 local terms energy: -49.886183 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -10.952 flat angles C4'-P-C4' energy: -12.317 flat angles P-C4'-P energy: -6.126 tors. eta vs tors. theta energy: -5.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -87.005952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.005952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.005952 (E_RNA) where: Base-Base interactions energy: -36.635 where: short stacking energy: -36.635 Base-Backbone interact. energy: 0.118 local terms energy: -50.488920 where: bonds (distance) C4'-P energy: -9.756 bonds (distance) P-C4' energy: -11.494 flat angles C4'-P-C4' energy: -13.024 flat angles P-C4'-P energy: -9.256 tors. eta vs tors. theta energy: -6.958 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: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -265.730925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.730925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.730925 (E_RNA) where: Base-Base interactions energy: -185.658 where: short stacking energy: -77.467 Base-Backbone interact. energy: -0.499 local terms energy: -79.574122 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -10.956 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -11.232 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: 2, replica: 6 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -271.468136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.468136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.468136 (E_RNA) where: Base-Base interactions energy: -200.315 where: short stacking energy: -68.772 Base-Backbone interact. energy: -0.230 local terms energy: -70.923079 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -14.705 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -7.742 tors. eta vs tors. theta energy: -18.167 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: 109 Temperature: 1.000000 Total energy: -267.367258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.367258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.367258 (E_RNA) where: Base-Base interactions energy: -189.710 where: short stacking energy: -79.210 Base-Backbone interact. energy: -0.209 local terms energy: -77.448397 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -8.356 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: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -253.866747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.866747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.866747 (E_RNA) where: Base-Base interactions energy: -182.573 where: short stacking energy: -72.491 Base-Backbone interact. energy: -0.016 local terms energy: -71.277867 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -12.831 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -16.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -245.051491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.051491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.051491 (E_RNA) where: Base-Base interactions energy: -181.756 where: short stacking energy: -62.119 Base-Backbone interact. energy: -0.119 local terms energy: -63.176891 where: bonds (distance) C4'-P energy: -11.129 bonds (distance) P-C4' energy: -16.422 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -2.333 tors. eta vs tors. theta energy: -15.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -237.763353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.763353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.763353 (E_RNA) where: Base-Base interactions energy: -170.853 where: short stacking energy: -62.384 Base-Backbone interact. energy: -0.139 local terms energy: -66.770879 where: bonds (distance) C4'-P energy: -11.707 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -11.631 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -16.858 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: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -158.077171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.077171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.077171 (E_RNA) where: Base-Base interactions energy: -95.064 where: short stacking energy: -54.862 Base-Backbone interact. energy: -0.641 local terms energy: -62.372401 where: bonds (distance) C4'-P energy: -11.694 bonds (distance) P-C4' energy: -10.154 flat angles C4'-P-C4' energy: -15.111 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: -15.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -82.920471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.920471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.920471 (E_RNA) where: Base-Base interactions energy: -40.171 where: short stacking energy: -29.905 Base-Backbone interact. energy: 1.011 local terms energy: -43.761050 where: bonds (distance) C4'-P energy: -10.927 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -10.001 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: 0.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -123.504633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.504633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.504633 (E_RNA) where: Base-Base interactions energy: -69.788 where: short stacking energy: -37.062 Base-Backbone interact. energy: -0.126 local terms energy: -53.591035 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -13.089 flat angles P-C4'-P energy: -3.500 tors. eta vs tors. theta energy: -5.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -86.033455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.033455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.033455 (E_RNA) where: Base-Base interactions energy: -39.601 where: short stacking energy: -28.117 Base-Backbone interact. energy: -1.193 local terms energy: -45.238712 where: bonds (distance) C4'-P energy: -9.640 bonds (distance) P-C4' energy: -10.918 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -6.488 tors. eta vs tors. theta energy: -4.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -268.212767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.212767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.212767 (E_RNA) where: Base-Base interactions energy: -205.784 where: short stacking energy: -71.864 Base-Backbone interact. energy: -0.119 local terms energy: -62.309595 where: bonds (distance) C4'-P energy: -9.839 bonds (distance) P-C4' energy: -14.759 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -6.841 tors. eta vs tors. theta energy: -14.584 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: 110 Temperature: 0.950000 Total energy: -264.565116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.565116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.565116 (E_RNA) where: Base-Base interactions energy: -187.556 where: short stacking energy: -79.795 Base-Backbone interact. energy: -0.127 local terms energy: -76.881851 where: bonds (distance) C4'-P energy: -14.214 bonds (distance) P-C4' energy: -13.561 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -8.032 tors. eta vs tors. theta energy: -23.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -261.940870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.940870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.940870 (E_RNA) where: Base-Base interactions energy: -198.378 where: short stacking energy: -70.273 Base-Backbone interact. energy: -0.130 local terms energy: -63.433166 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -11.281 flat angles C4'-P-C4' energy: -16.852 flat angles P-C4'-P energy: -2.366 tors. eta vs tors. theta energy: -17.826 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: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -250.177701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.177701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.177701 (E_RNA) where: Base-Base interactions energy: -177.354 where: short stacking energy: -74.024 Base-Backbone interact. energy: -0.105 local terms energy: -72.719056 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -13.466 flat angles P-C4'-P energy: -9.101 tors. eta vs tors. theta energy: -19.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -245.721210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.721210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.721210 (E_RNA) where: Base-Base interactions energy: -179.369 where: short stacking energy: -61.330 Base-Backbone interact. energy: 2.322 local terms energy: -68.674931 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -12.136 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: 10 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -250.460776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.460776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.460776 (E_RNA) where: Base-Base interactions energy: -176.523 where: short stacking energy: -69.437 Base-Backbone interact. energy: -0.099 local terms energy: -73.839040 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -13.459 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: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -148.711468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.711468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.711468 (E_RNA) where: Base-Base interactions energy: -86.107 where: short stacking energy: -50.748 Base-Backbone interact. energy: -0.064 local terms energy: -62.540171 where: bonds (distance) C4'-P energy: -11.611 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -7.274 tors. eta vs tors. theta energy: -14.483 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: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -87.691203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.691203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.691203 (E_RNA) where: Base-Base interactions energy: -37.123 where: short stacking energy: -35.468 Base-Backbone interact. energy: -1.087 local terms energy: -49.480295 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -12.037 flat angles C4'-P-C4' energy: -11.668 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: -2.804 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: 4 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -156.621017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.621017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.621017 (E_RNA) where: Base-Base interactions energy: -95.715 where: short stacking energy: -52.261 Base-Backbone interact. energy: -0.009 local terms energy: -60.896438 where: bonds (distance) C4'-P energy: -10.376 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -4.798 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: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -82.621584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.621584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.621584 (E_RNA) where: Base-Base interactions energy: -34.749 where: short stacking energy: -25.990 Base-Backbone interact. energy: -0.109 local terms energy: -47.763586 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -12.376 flat angles C4'-P-C4' energy: -12.448 flat angles P-C4'-P energy: -7.142 tors. eta vs tors. theta energy: -1.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -268.728613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.728613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.728613 (E_RNA) where: Base-Base interactions energy: -193.061 where: short stacking energy: -72.934 Base-Backbone interact. energy: -0.250 local terms energy: -75.416754 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -16.509 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -16.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -266.490522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.490522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.490522 (E_RNA) where: Base-Base interactions energy: -191.908 where: short stacking energy: -67.332 Base-Backbone interact. energy: -0.498 local terms energy: -74.083706 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -17.177 flat angles C4'-P-C4' energy: -16.611 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -15.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -253.098696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.098696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.098696 (E_RNA) where: Base-Base interactions energy: -177.970 where: short stacking energy: -71.421 Base-Backbone interact. energy: -0.090 local terms energy: -75.039464 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -16.328 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -19.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -252.011167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.011167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.011167 (E_RNA) where: Base-Base interactions energy: -187.064 where: short stacking energy: -67.036 Base-Backbone interact. energy: -0.104 local terms energy: -64.842966 where: bonds (distance) C4'-P energy: -7.188 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -9.510 tors. eta vs tors. theta energy: -17.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -250.475946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.475946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.475946 (E_RNA) where: Base-Base interactions energy: -176.768 where: short stacking energy: -71.505 Base-Backbone interact. energy: -0.012 local terms energy: -73.695805 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -11.898 flat angles P-C4'-P energy: -9.055 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: 6, replica: 10 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -242.627710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.627710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.627710 (E_RNA) where: Base-Base interactions energy: -168.890 where: short stacking energy: -68.332 Base-Backbone interact. energy: -0.059 local terms energy: -73.678156 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -16.773 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -4.840 tors. eta vs tors. theta energy: -18.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -146.614268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.614268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.614268 (E_RNA) where: Base-Base interactions energy: -93.317 where: short stacking energy: -38.526 Base-Backbone interact. energy: -0.120 local terms energy: -53.176839 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -15.007 flat angles C4'-P-C4' energy: -8.420 flat angles P-C4'-P energy: -9.197 tors. eta vs tors. theta energy: -7.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -144.752108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.752108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.752108 (E_RNA) where: Base-Base interactions energy: -85.782 where: short stacking energy: -44.734 Base-Backbone interact. energy: -0.093 local terms energy: -58.876921 where: bonds (distance) C4'-P energy: -11.730 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -7.052 tors. eta vs tors. theta energy: -8.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -89.332700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.332700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.332700 (E_RNA) where: Base-Base interactions energy: -35.869 where: short stacking energy: -34.692 Base-Backbone interact. energy: -0.162 local terms energy: -53.300953 where: bonds (distance) C4'-P energy: -11.131 bonds (distance) P-C4' energy: -11.596 flat angles C4'-P-C4' energy: -12.871 flat angles P-C4'-P energy: -9.962 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: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -85.228104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.228104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.228104 (E_RNA) where: Base-Base interactions energy: -36.824 where: short stacking energy: -19.428 Base-Backbone interact. energy: -0.822 local terms energy: -47.582809 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -13.921 flat angles C4'-P-C4' energy: -9.767 flat angles P-C4'-P energy: -6.345 tors. eta vs tors. theta energy: -2.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -265.627511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.627511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.627511 (E_RNA) where: Base-Base interactions energy: -192.817 where: short stacking energy: -71.968 Base-Backbone interact. energy: -0.757 local terms energy: -72.053465 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -13.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -263.789937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.789937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.789937 (E_RNA) where: Base-Base interactions energy: -193.741 where: short stacking energy: -69.724 Base-Backbone interact. energy: -0.100 local terms energy: -69.948209 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -11.223 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -7.875 tors. eta vs tors. theta energy: -15.035 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: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -261.884016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.884016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.884016 (E_RNA) where: Base-Base interactions energy: -182.012 where: short stacking energy: -72.568 Base-Backbone interact. energy: -0.524 local terms energy: -79.348882 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -19.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -251.226018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.226018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.226018 (E_RNA) where: Base-Base interactions energy: -172.006 where: short stacking energy: -69.795 Base-Backbone interact. energy: -0.003 local terms energy: -79.217439 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -15.239 flat angles P-C4'-P energy: -10.800 tors. eta vs tors. theta energy: -22.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -256.089358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.089358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.089358 (E_RNA) where: Base-Base interactions energy: -180.413 where: short stacking energy: -77.589 Base-Backbone interact. energy: -0.005 local terms energy: -75.671683 where: bonds (distance) C4'-P energy: -13.337 bonds (distance) P-C4' energy: -15.485 flat angles C4'-P-C4' energy: -13.949 flat angles P-C4'-P energy: -12.436 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: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -250.384701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.384701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.384701 (E_RNA) where: Base-Base interactions energy: -189.643 where: short stacking energy: -71.298 Base-Backbone interact. energy: -0.093 local terms energy: -60.648537 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -11.451 flat angles C4'-P-C4' energy: -12.596 flat angles P-C4'-P energy: -6.828 tors. eta vs tors. theta energy: -15.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -147.481725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.481725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.481725 (E_RNA) where: Base-Base interactions energy: -85.936 where: short stacking energy: -45.620 Base-Backbone interact. energy: -0.788 local terms energy: -60.758346 where: bonds (distance) C4'-P energy: -11.974 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -13.134 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: -9.767 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: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -137.586368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.586368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.586368 (E_RNA) where: Base-Base interactions energy: -84.488 where: short stacking energy: -44.514 Base-Backbone interact. energy: 0.103 local terms energy: -53.201266 where: bonds (distance) C4'-P energy: -10.609 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -12.859 flat angles P-C4'-P energy: -7.985 tors. eta vs tors. theta energy: -5.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -84.480474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.480474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.480474 (E_RNA) where: Base-Base interactions energy: -33.409 where: short stacking energy: -27.886 Base-Backbone interact. energy: -0.048 local terms energy: -51.023621 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -11.718 flat angles C4'-P-C4' energy: -9.721 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -6.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -79.935551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.935551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.935551 (E_RNA) where: Base-Base interactions energy: -27.638 where: short stacking energy: -24.722 Base-Backbone interact. energy: -0.305 local terms energy: -51.992211 where: bonds (distance) C4'-P energy: -10.579 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -2.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -261.130368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.130368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.130368 (E_RNA) where: Base-Base interactions energy: -189.933 where: short stacking energy: -71.895 Base-Backbone interact. energy: -0.060 local terms energy: -71.138038 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -15.247 flat angles C4'-P-C4' energy: -11.540 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -18.567 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: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -259.469649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.469649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.469649 (E_RNA) where: Base-Base interactions energy: -186.521 where: short stacking energy: -63.928 Base-Backbone interact. energy: -0.289 local terms energy: -72.660017 where: bonds (distance) C4'-P energy: -12.683 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -13.281 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -19.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -254.575908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.575908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.575908 (E_RNA) where: Base-Base interactions energy: -180.369 where: short stacking energy: -65.278 Base-Backbone interact. energy: -0.191 local terms energy: -74.016274 where: bonds (distance) C4'-P energy: -13.805 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -18.738 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -12.463 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: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -268.020439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.020439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.020439 (E_RNA) where: Base-Base interactions energy: -193.873 where: short stacking energy: -81.560 Base-Backbone interact. energy: -0.161 local terms energy: -73.987110 where: bonds (distance) C4'-P energy: -12.203 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -6.173 tors. eta vs tors. theta energy: -21.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -245.771469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.771469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.771469 (E_RNA) where: Base-Base interactions energy: -185.538 where: short stacking energy: -69.372 Base-Backbone interact. energy: -0.180 local terms energy: -60.053458 where: bonds (distance) C4'-P energy: -12.368 bonds (distance) P-C4' energy: -10.114 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -6.486 tors. eta vs tors. theta energy: -16.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -235.905466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.905466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.905466 (E_RNA) where: Base-Base interactions energy: -175.438 where: short stacking energy: -67.362 Base-Backbone interact. energy: -0.382 local terms energy: -60.086081 where: bonds (distance) C4'-P energy: -9.865 bonds (distance) P-C4' energy: -10.580 flat angles C4'-P-C4' energy: -12.164 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -16.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -141.068844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.068844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.068844 (E_RNA) where: Base-Base interactions energy: -84.114 where: short stacking energy: -52.793 Base-Backbone interact. energy: -0.087 local terms energy: -56.867582 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -11.047 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -8.177 tors. eta vs tors. theta energy: -8.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -120.588958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.588958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.588958 (E_RNA) where: Base-Base interactions energy: -66.919 where: short stacking energy: -34.262 Base-Backbone interact. energy: -0.137 local terms energy: -53.532198 where: bonds (distance) C4'-P energy: -10.626 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -9.108 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -7.109 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: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -136.754680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.754680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.754680 (E_RNA) where: Base-Base interactions energy: -81.133 where: short stacking energy: -39.191 Base-Backbone interact. energy: -0.384 local terms energy: -55.237388 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -14.791 flat angles P-C4'-P energy: 0.240 tors. eta vs tors. theta energy: -8.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -76.214906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.214906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.214906 (E_RNA) where: Base-Base interactions energy: -33.256 where: short stacking energy: -29.862 Base-Backbone interact. energy: -0.053 local terms energy: -42.906233 where: bonds (distance) C4'-P energy: -8.819 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -9.738 flat angles P-C4'-P energy: -7.648 tors. eta vs tors. theta energy: -1.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -254.439402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.439402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.439402 (E_RNA) where: Base-Base interactions energy: -180.865 where: short stacking energy: -66.911 Base-Backbone interact. energy: -0.067 local terms energy: -73.506979 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -13.827 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -15.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -257.205253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.205253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.205253 (E_RNA) where: Base-Base interactions energy: -185.364 where: short stacking energy: -60.449 Base-Backbone interact. energy: -0.108 local terms energy: -71.732818 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -10.770 tors. eta vs tors. theta energy: -13.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -256.417767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.417767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.417767 (E_RNA) where: Base-Base interactions energy: -186.066 where: short stacking energy: -63.556 Base-Backbone interact. energy: -0.582 local terms energy: -69.769966 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -14.587 flat angles P-C4'-P energy: -7.063 tors. eta vs tors. theta energy: -17.212 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: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -260.221924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.221924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.221924 (E_RNA) where: Base-Base interactions energy: -188.825 where: short stacking energy: -79.075 Base-Backbone interact. energy: -0.305 local terms energy: -71.092178 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -13.000 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -19.784 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: 10 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -250.318008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.318008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.318008 (E_RNA) where: Base-Base interactions energy: -172.694 where: short stacking energy: -64.334 Base-Backbone interact. energy: -0.187 local terms energy: -77.437135 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -11.311 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: 6, replica: 1 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -242.935349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.935349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.935349 (E_RNA) where: Base-Base interactions energy: -167.987 where: short stacking energy: -70.897 Base-Backbone interact. energy: -0.000 local terms energy: -74.948383 where: bonds (distance) C4'-P energy: -13.646 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -14.241 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -20.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -107.807675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.807675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.807675 (E_RNA) where: Base-Base interactions energy: -54.972 where: short stacking energy: -31.603 Base-Backbone interact. energy: -0.233 local terms energy: -52.603129 where: bonds (distance) C4'-P energy: -12.634 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -11.898 flat angles P-C4'-P energy: -6.034 tors. eta vs tors. theta energy: -6.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -132.539354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.539354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.539354 (E_RNA) where: Base-Base interactions energy: -86.863 where: short stacking energy: -36.362 Base-Backbone interact. energy: -0.268 local terms energy: -45.408476 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -9.010 flat angles C4'-P-C4' energy: -10.408 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -2.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -76.494845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.494845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.494845 (E_RNA) where: Base-Base interactions energy: -28.825 where: short stacking energy: -28.825 Base-Backbone interact. energy: -0.038 local terms energy: -47.631698 where: bonds (distance) C4'-P energy: -10.455 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -9.655 flat angles P-C4'-P energy: -6.059 tors. eta vs tors. theta energy: -4.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -79.966965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.966965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.966965 (E_RNA) where: Base-Base interactions energy: -34.631 where: short stacking energy: -34.631 Base-Backbone interact. energy: -0.162 local terms energy: -45.174123 where: bonds (distance) C4'-P energy: -9.421 bonds (distance) P-C4' energy: -13.995 flat angles C4'-P-C4' energy: -7.812 flat angles P-C4'-P energy: -8.164 tors. eta vs tors. theta energy: -5.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -261.904232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.904232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.904232 (E_RNA) where: Base-Base interactions energy: -188.424 where: short stacking energy: -75.037 Base-Backbone interact. energy: -0.085 local terms energy: -73.394937 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -16.124 flat angles C4'-P-C4' energy: -16.509 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -15.818 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: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -252.971597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.971597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.971597 (E_RNA) where: Base-Base interactions energy: -182.078 where: short stacking energy: -66.994 Base-Backbone interact. energy: -0.420 local terms energy: -70.473022 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -4.676 tors. eta vs tors. theta energy: -15.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -251.500061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.500061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.500061 (E_RNA) where: Base-Base interactions energy: -178.340 where: short stacking energy: -65.016 Base-Backbone interact. energy: -0.085 local terms energy: -73.075510 where: bonds (distance) C4'-P energy: -13.622 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -10.246 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: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -253.448539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.448539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.448539 (E_RNA) where: Base-Base interactions energy: -182.295 where: short stacking energy: -72.305 Base-Backbone interact. energy: -0.242 local terms energy: -70.911776 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -4.655 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: 5, replica: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -244.040514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.040514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.040514 (E_RNA) where: Base-Base interactions energy: -166.664 where: short stacking energy: -62.120 Base-Backbone interact. energy: -0.155 local terms energy: -77.221296 where: bonds (distance) C4'-P energy: -13.872 bonds (distance) P-C4' energy: -17.362 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -15.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -244.043923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.043923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.043923 (E_RNA) where: Base-Base interactions energy: -173.986 where: short stacking energy: -75.152 Base-Backbone interact. energy: -0.005 local terms energy: -70.053041 where: bonds (distance) C4'-P energy: -9.346 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -15.001 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -20.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -85.825329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.825329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.825329 (E_RNA) where: Base-Base interactions energy: -29.607 where: short stacking energy: -29.403 Base-Backbone interact. energy: -0.219 local terms energy: -55.999111 where: bonds (distance) C4'-P energy: -10.857 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -18.142 flat angles P-C4'-P energy: -8.202 tors. eta vs tors. theta energy: -2.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -84.125161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.125161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.125161 (E_RNA) where: Base-Base interactions energy: -40.005 where: short stacking energy: -40.005 Base-Backbone interact. energy: -0.122 local terms energy: -43.998040 where: bonds (distance) C4'-P energy: -2.640 bonds (distance) P-C4' energy: -14.896 flat angles C4'-P-C4' energy: -14.222 flat angles P-C4'-P energy: -3.838 tors. eta vs tors. theta energy: -8.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -102.419211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.419211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.419211 (E_RNA) where: Base-Base interactions energy: -50.792 where: short stacking energy: -34.835 Base-Backbone interact. energy: -0.593 local terms energy: -51.033751 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -11.018 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -6.282 tors. eta vs tors. theta energy: -5.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -79.481678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.481678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.481678 (E_RNA) where: Base-Base interactions energy: -27.634 where: short stacking energy: -27.634 Base-Backbone interact. energy: -0.063 local terms energy: -51.784612 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -11.609 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -5.844 tors. eta vs tors. theta energy: -7.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -261.451048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.451048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.451048 (E_RNA) where: Base-Base interactions energy: -181.843 where: short stacking energy: -72.572 Base-Backbone interact. energy: -0.573 local terms energy: -79.034850 where: bonds (distance) C4'-P energy: -17.195 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -19.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -253.333271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.333271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.333271 (E_RNA) where: Base-Base interactions energy: -183.795 where: short stacking energy: -69.708 Base-Backbone interact. energy: -0.199 local terms energy: -69.338829 where: bonds (distance) C4'-P energy: -14.254 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -7.416 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: 3, replica: 5 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -253.384485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.384485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.384485 (E_RNA) where: Base-Base interactions energy: -174.010 where: short stacking energy: -74.453 Base-Backbone interact. energy: -0.002 local terms energy: -79.372048 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -13.718 flat angles C4'-P-C4' energy: -18.250 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -19.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -262.189234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.189234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.189234 (E_RNA) where: Base-Base interactions energy: -196.511 where: short stacking energy: -67.802 Base-Backbone interact. energy: -0.128 local terms energy: -65.550651 where: bonds (distance) C4'-P energy: -11.999 bonds (distance) P-C4' energy: -12.484 flat angles C4'-P-C4' energy: -13.972 flat angles P-C4'-P energy: -9.355 tors. eta vs tors. theta energy: -17.740 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: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -241.291782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.291782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.291782 (E_RNA) where: Base-Base interactions energy: -173.379 where: short stacking energy: -67.400 Base-Backbone interact. energy: -0.140 local terms energy: -67.772922 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -11.973 flat angles C4'-P-C4' energy: -12.492 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -18.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -242.347851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.347851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.347851 (E_RNA) where: Base-Base interactions energy: -178.568 where: short stacking energy: -65.193 Base-Backbone interact. energy: -0.073 local terms energy: -63.706813 where: bonds (distance) C4'-P energy: -11.179 bonds (distance) P-C4' energy: -11.872 flat angles C4'-P-C4' energy: -15.095 flat angles P-C4'-P energy: -7.141 tors. eta vs tors. theta energy: -18.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -95.651421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.651421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.651421 (E_RNA) where: Base-Base interactions energy: -43.265 where: short stacking energy: -43.265 Base-Backbone interact. energy: -0.138 local terms energy: -52.249167 where: bonds (distance) C4'-P energy: -13.508 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -11.175 flat angles P-C4'-P energy: -3.749 tors. eta vs tors. theta energy: -8.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -90.394741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.394741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.394741 (E_RNA) where: Base-Base interactions energy: -35.222 where: short stacking energy: -35.222 Base-Backbone interact. energy: -0.114 local terms energy: -55.059318 where: bonds (distance) C4'-P energy: -10.340 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -13.171 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -86.914411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.914411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.914411 (E_RNA) where: Base-Base interactions energy: -34.544 where: short stacking energy: -33.839 Base-Backbone interact. energy: -0.306 local terms energy: -52.064795 where: bonds (distance) C4'-P energy: -12.301 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -14.619 flat angles P-C4'-P energy: -7.355 tors. eta vs tors. theta energy: -3.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -80.870058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.870058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.870058 (E_RNA) where: Base-Base interactions energy: -35.805 where: short stacking energy: -21.486 Base-Backbone interact. energy: -0.421 local terms energy: -44.644293 where: bonds (distance) C4'-P energy: -10.011 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -17.566 flat angles P-C4'-P energy: -1.021 tors. eta vs tors. theta energy: -1.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -269.621970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.621970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.621970 (E_RNA) where: Base-Base interactions energy: -202.065 where: short stacking energy: -72.494 Base-Backbone interact. energy: -0.066 local terms energy: -67.490986 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -13.881 flat angles P-C4'-P energy: -2.431 tors. eta vs tors. theta energy: -19.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -261.735514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.735514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.735514 (E_RNA) where: Base-Base interactions energy: -182.982 where: short stacking energy: -77.055 Base-Backbone interact. energy: -0.109 local terms energy: -78.644767 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -19.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -254.395622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.395622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.395622 (E_RNA) where: Base-Base interactions energy: -176.692 where: short stacking energy: -65.627 Base-Backbone interact. energy: -0.030 local terms energy: -77.673708 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -15.340 flat angles C4'-P-C4' energy: -16.960 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -16.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -251.125663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.125663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.125663 (E_RNA) where: Base-Base interactions energy: -172.879 where: short stacking energy: -79.308 Base-Backbone interact. energy: -0.005 local terms energy: -78.242196 where: bonds (distance) C4'-P energy: -11.344 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -16.399 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -19.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -244.818180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.818180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.818180 (E_RNA) where: Base-Base interactions energy: -180.052 where: short stacking energy: -70.713 Base-Backbone interact. energy: 0.098 local terms energy: -64.863916 where: bonds (distance) C4'-P energy: -11.229 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -13.749 flat angles P-C4'-P energy: -7.014 tors. eta vs tors. theta energy: -16.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -237.165645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.165645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.165645 (E_RNA) where: Base-Base interactions energy: -174.483 where: short stacking energy: -66.622 Base-Backbone interact. energy: -0.148 local terms energy: -62.534362 where: bonds (distance) C4'-P energy: -9.761 bonds (distance) P-C4' energy: -14.325 flat angles C4'-P-C4' energy: -14.106 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -15.947 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: 117 Temperature: 1.200000 Total energy: -88.154809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.154809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.154809 (E_RNA) where: Base-Base interactions energy: -27.868 where: short stacking energy: -26.522 Base-Backbone interact. energy: -0.090 local terms energy: -60.195887 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -14.586 flat angles C4'-P-C4' energy: -12.677 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -4.817 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: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -139.197830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.197830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.197830 (E_RNA) where: Base-Base interactions energy: -83.790 where: short stacking energy: -34.640 Base-Backbone interact. energy: -0.232 local terms energy: -55.175688 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -12.266 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -6.299 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: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -80.657565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.657565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.657565 (E_RNA) where: Base-Base interactions energy: -33.984 where: short stacking energy: -22.710 Base-Backbone interact. energy: -0.338 local terms energy: -46.335784 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -11.213 flat angles C4'-P-C4' energy: -11.033 flat angles P-C4'-P energy: -6.581 tors. eta vs tors. theta energy: -5.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -81.681483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.681483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.681483 (E_RNA) where: Base-Base interactions energy: -32.935 where: short stacking energy: -21.380 Base-Backbone interact. energy: -0.158 local terms energy: -48.588323 where: bonds (distance) C4'-P energy: -11.358 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -7.600 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: 0.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -255.093940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.093940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.093940 (E_RNA) where: Base-Base interactions energy: -176.484 where: short stacking energy: -69.703 Base-Backbone interact. energy: -0.017 local terms energy: -78.593514 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -12.925 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -21.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -254.967231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.967231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.967231 (E_RNA) where: Base-Base interactions energy: -176.443 where: short stacking energy: -76.428 Base-Backbone interact. energy: -0.001 local terms energy: -78.523907 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -13.459 flat angles C4'-P-C4' energy: -17.623 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -19.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -254.569577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.569577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.569577 (E_RNA) where: Base-Base interactions energy: -177.313 where: short stacking energy: -73.006 Base-Backbone interact. energy: -0.007 local terms energy: -77.249278 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -17.827 flat angles P-C4'-P energy: -8.632 tors. eta vs tors. theta energy: -19.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -245.775401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.775401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.775401 (E_RNA) where: Base-Base interactions energy: -167.503 where: short stacking energy: -65.187 Base-Backbone interact. energy: -0.009 local terms energy: -78.263193 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -11.566 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: 5, replica: 10 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -241.556776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.556776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.556776 (E_RNA) where: Base-Base interactions energy: -181.403 where: short stacking energy: -67.553 Base-Backbone interact. energy: -0.154 local terms energy: -59.999680 where: bonds (distance) C4'-P energy: -10.393 bonds (distance) P-C4' energy: -13.597 flat angles C4'-P-C4' energy: -11.858 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -12.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -223.424282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.424282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.424282 (E_RNA) where: Base-Base interactions energy: -149.595 where: short stacking energy: -60.115 Base-Backbone interact. energy: -0.277 local terms energy: -73.552825 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -13.072 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -16.616 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: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -95.138744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.138744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.138744 (E_RNA) where: Base-Base interactions energy: -50.017 where: short stacking energy: -23.650 Base-Backbone interact. energy: 0.032 local terms energy: -45.154230 where: bonds (distance) C4'-P energy: -6.953 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -10.724 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -0.967 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: 8, replica: 7 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -86.353029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.353029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.353029 (E_RNA) where: Base-Base interactions energy: -33.455 where: short stacking energy: -26.177 Base-Backbone interact. energy: -0.371 local terms energy: -52.526908 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -12.825 flat angles C4'-P-C4' energy: -7.471 flat angles P-C4'-P energy: -11.639 tors. eta vs tors. theta energy: -3.247 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: 4 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -95.947837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.947837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.947837 (E_RNA) where: Base-Base interactions energy: -41.966 where: short stacking energy: -30.281 Base-Backbone interact. energy: -0.073 local terms energy: -53.908746 where: bonds (distance) C4'-P energy: -10.400 bonds (distance) P-C4' energy: -11.735 flat angles C4'-P-C4' energy: -13.880 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -7.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -87.538954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.538954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.538954 (E_RNA) where: Base-Base interactions energy: -40.382 where: short stacking energy: -26.606 Base-Backbone interact. energy: -0.135 local terms energy: -47.022173 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -11.370 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -9.059 tors. eta vs tors. theta energy: 2.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -258.474841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.474841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.474841 (E_RNA) where: Base-Base interactions energy: -179.083 where: short stacking energy: -73.147 Base-Backbone interact. energy: -0.008 local terms energy: -79.383915 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -16.392 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -18.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -254.365962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.365962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.365962 (E_RNA) where: Base-Base interactions energy: -181.669 where: short stacking energy: -72.636 Base-Backbone interact. energy: 0.068 local terms energy: -72.764537 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -11.144 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -19.823 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: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -248.711479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.711479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.711479 (E_RNA) where: Base-Base interactions energy: -173.853 where: short stacking energy: -70.664 Base-Backbone interact. energy: -0.003 local terms energy: -74.856199 where: bonds (distance) C4'-P energy: -12.835 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -21.326 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: 4, replica: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -249.604573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.604573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.604573 (E_RNA) where: Base-Base interactions energy: -183.507 where: short stacking energy: -71.223 Base-Backbone interact. energy: -0.007 local terms energy: -66.091248 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -8.963 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -7.454 tors. eta vs tors. theta energy: -20.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -256.198166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.198166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.198166 (E_RNA) where: Base-Base interactions energy: -185.787 where: short stacking energy: -67.035 Base-Backbone interact. energy: -0.185 local terms energy: -70.225938 where: bonds (distance) C4'-P energy: -12.356 bonds (distance) P-C4' energy: -9.386 flat angles C4'-P-C4' energy: -17.784 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -17.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -225.013293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.013293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.013293 (E_RNA) where: Base-Base interactions energy: -161.262 where: short stacking energy: -58.815 Base-Backbone interact. energy: -0.657 local terms energy: -63.094385 where: bonds (distance) C4'-P energy: -13.084 bonds (distance) P-C4' energy: -11.353 flat angles C4'-P-C4' energy: -15.838 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: -13.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -88.597335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.597335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.597335 (E_RNA) where: Base-Base interactions energy: -39.019 where: short stacking energy: -23.767 Base-Backbone interact. energy: -0.275 local terms energy: -49.302839 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -12.919 flat angles C4'-P-C4' energy: -10.543 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -1.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -89.698283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.698283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.698283 (E_RNA) where: Base-Base interactions energy: -40.205 where: short stacking energy: -36.596 Base-Backbone interact. energy: -0.019 local terms energy: -49.474120 where: bonds (distance) C4'-P energy: -10.808 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -10.174 flat angles P-C4'-P energy: -7.204 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: 9, replica: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -76.182158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.182158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.182158 (E_RNA) where: Base-Base interactions energy: -31.203 where: short stacking energy: -26.800 Base-Backbone interact. energy: -0.278 local terms energy: -44.701837 where: bonds (distance) C4'-P energy: -11.419 bonds (distance) P-C4' energy: -10.508 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -7.942 tors. eta vs tors. theta energy: 2.195 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: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -80.904822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.904822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.904822 (E_RNA) where: Base-Base interactions energy: -25.581 where: short stacking energy: -21.522 Base-Backbone interact. energy: -0.242 local terms energy: -55.081676 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -14.104 flat angles P-C4'-P energy: -8.450 tors. eta vs tors. theta energy: -6.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -257.607199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.607199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.607199 (E_RNA) where: Base-Base interactions energy: -182.305 where: short stacking energy: -72.268 Base-Backbone interact. energy: -0.005 local terms energy: -75.297181 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -14.681 flat angles P-C4'-P energy: -9.673 tors. eta vs tors. theta energy: -19.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -258.745874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.745874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.745874 (E_RNA) where: Base-Base interactions energy: -182.872 where: short stacking energy: -71.806 Base-Backbone interact. energy: -0.008 local terms energy: -75.865906 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -16.477 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: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -261.619336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.619336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.619336 (E_RNA) where: Base-Base interactions energy: -185.924 where: short stacking energy: -77.121 Base-Backbone interact. energy: -0.920 local terms energy: -74.775966 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -19.560 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: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -251.106782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.106782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.106782 (E_RNA) where: Base-Base interactions energy: -183.638 where: short stacking energy: -65.153 Base-Backbone interact. energy: -0.071 local terms energy: -67.397639 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -8.937 flat angles C4'-P-C4' energy: -12.612 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -19.454 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: 10 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -245.227670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.227670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.227670 (E_RNA) where: Base-Base interactions energy: -174.163 where: short stacking energy: -63.524 Base-Backbone interact. energy: -0.080 local terms energy: -70.984855 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -9.280 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: 6, replica: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -247.339388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.339388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.339388 (E_RNA) where: Base-Base interactions energy: -177.530 where: short stacking energy: -74.315 Base-Backbone interact. energy: -0.016 local terms energy: -69.794119 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -10.916 flat angles C4'-P-C4' energy: -13.548 flat angles P-C4'-P energy: -10.456 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: 7, replica: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -93.971496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.971496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.971496 (E_RNA) where: Base-Base interactions energy: -41.429 where: short stacking energy: -34.128 Base-Backbone interact. energy: 1.447 local terms energy: -53.988874 where: bonds (distance) C4'-P energy: -12.325 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -10.533 flat angles P-C4'-P energy: -7.998 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: 8 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -99.382923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.382923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.382923 (E_RNA) where: Base-Base interactions energy: -58.923 where: short stacking energy: -25.633 Base-Backbone interact. energy: -0.274 local terms energy: -40.185729 where: bonds (distance) C4'-P energy: -8.715 bonds (distance) P-C4' energy: -14.725 flat angles C4'-P-C4' energy: -12.059 flat angles P-C4'-P energy: -4.007 tors. eta vs tors. theta energy: -0.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -100.502402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.502402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.502402 (E_RNA) where: Base-Base interactions energy: -41.273 where: short stacking energy: -28.256 Base-Backbone interact. energy: 0.684 local terms energy: -59.913353 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -12.157 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -5.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -79.190184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.190184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.190184 (E_RNA) where: Base-Base interactions energy: -28.256 where: short stacking energy: -28.256 Base-Backbone interact. energy: 0.018 local terms energy: -50.952281 where: bonds (distance) C4'-P energy: -10.940 bonds (distance) P-C4' energy: -13.712 flat angles C4'-P-C4' energy: -11.054 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -5.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -259.957692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.957692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.957692 (E_RNA) where: Base-Base interactions energy: -179.455 where: short stacking energy: -73.667 Base-Backbone interact. energy: -0.002 local terms energy: -80.500357 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -16.362 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -10.630 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: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -263.121341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.121341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.121341 (E_RNA) where: Base-Base interactions energy: -182.333 where: short stacking energy: -73.560 Base-Backbone interact. energy: -0.290 local terms energy: -80.498386 where: bonds (distance) C4'-P energy: -13.774 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -21.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -260.282791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.282791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.282791 (E_RNA) where: Base-Base interactions energy: -186.217 where: short stacking energy: -75.271 Base-Backbone interact. energy: -0.090 local terms energy: -73.975117 where: bonds (distance) C4'-P energy: -12.405 bonds (distance) P-C4' energy: -14.373 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -20.718 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: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -253.840443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.840443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.840443 (E_RNA) where: Base-Base interactions energy: -182.922 where: short stacking energy: -70.922 Base-Backbone interact. energy: -0.050 local terms energy: -70.868919 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -12.231 flat angles C4'-P-C4' energy: -14.917 flat angles P-C4'-P energy: -7.841 tors. eta vs tors. theta energy: -20.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -248.981356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.981356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.981356 (E_RNA) where: Base-Base interactions energy: -185.281 where: short stacking energy: -66.488 Base-Backbone interact. energy: -0.361 local terms energy: -63.339881 where: bonds (distance) C4'-P energy: -5.641 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -9.120 tors. eta vs tors. theta energy: -17.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -247.305189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.305189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.305189 (E_RNA) where: Base-Base interactions energy: -176.214 where: short stacking energy: -73.686 Base-Backbone interact. energy: -0.125 local terms energy: -70.966177 where: bonds (distance) C4'-P energy: -13.987 bonds (distance) P-C4' energy: -11.909 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -7.299 tors. eta vs tors. theta energy: -19.624 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: 4 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -123.014385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.014385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.014385 (E_RNA) where: Base-Base interactions energy: -65.681 where: short stacking energy: -32.417 Base-Backbone interact. energy: -1.335 local terms energy: -55.998393 where: bonds (distance) C4'-P energy: -14.429 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -9.645 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: -7.625 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: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -82.305401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.305401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.305401 (E_RNA) where: Base-Base interactions energy: -37.276 where: short stacking energy: -28.443 Base-Backbone interact. energy: -0.037 local terms energy: -44.991994 where: bonds (distance) C4'-P energy: -8.609 bonds (distance) P-C4' energy: -11.546 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -2.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -95.992103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.992103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.992103 (E_RNA) where: Base-Base interactions energy: -34.756 where: short stacking energy: -29.855 Base-Backbone interact. energy: -0.041 local terms energy: -61.195327 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -12.474 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -7.231 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: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -72.755405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.755405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.755405 (E_RNA) where: Base-Base interactions energy: -25.014 where: short stacking energy: -24.297 Base-Backbone interact. energy: -0.123 local terms energy: -47.618644 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -14.138 flat angles C4'-P-C4' energy: -10.939 flat angles P-C4'-P energy: -7.128 tors. eta vs tors. theta energy: 0.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -262.031488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.031488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.031488 (E_RNA) where: Base-Base interactions energy: -189.977 where: short stacking energy: -76.290 Base-Backbone interact. energy: -0.351 local terms energy: -71.703671 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -12.902 flat angles P-C4'-P energy: -9.239 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: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -255.847583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.847583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.847583 (E_RNA) where: Base-Base interactions energy: -178.600 where: short stacking energy: -74.157 Base-Backbone interact. energy: -0.112 local terms energy: -77.135288 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -19.118 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: 122 Temperature: 1.000000 Total energy: -254.074381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.074381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.074381 (E_RNA) where: Base-Base interactions energy: -175.914 where: short stacking energy: -73.359 Base-Backbone interact. energy: -0.073 local terms energy: -78.087743 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -13.997 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -19.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -252.431327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.431327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.431327 (E_RNA) where: Base-Base interactions energy: -171.259 where: short stacking energy: -69.519 Base-Backbone interact. energy: 1.137 local terms energy: -82.309344 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -16.876 flat angles C4'-P-C4' energy: -17.986 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -20.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -250.538664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.538664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.538664 (E_RNA) where: Base-Base interactions energy: -176.348 where: short stacking energy: -78.438 Base-Backbone interact. energy: -0.047 local terms energy: -74.144010 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -14.760 flat angles C4'-P-C4' energy: -13.903 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -21.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -241.888769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.888769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.888769 (E_RNA) where: Base-Base interactions energy: -175.776 where: short stacking energy: -66.030 Base-Backbone interact. energy: -0.199 local terms energy: -65.913987 where: bonds (distance) C4'-P energy: -8.662 bonds (distance) P-C4' energy: -14.860 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -15.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -86.976389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.976389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.976389 (E_RNA) where: Base-Base interactions energy: -42.531 where: short stacking energy: -28.388 Base-Backbone interact. energy: 0.621 local terms energy: -45.066267 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -10.963 flat angles C4'-P-C4' energy: -12.139 flat angles P-C4'-P energy: -8.580 tors. eta vs tors. theta energy: -0.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -105.814541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.814541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.814541 (E_RNA) where: Base-Base interactions energy: -56.027 where: short stacking energy: -41.529 Base-Backbone interact. energy: 4.169 local terms energy: -53.956057 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -13.400 flat angles P-C4'-P energy: -7.352 tors. eta vs tors. theta energy: -2.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -94.643237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.643237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.643237 (E_RNA) where: Base-Base interactions energy: -47.446 where: short stacking energy: -36.171 Base-Backbone interact. energy: 1.937 local terms energy: -49.133782 where: bonds (distance) C4'-P energy: -8.224 bonds (distance) P-C4' energy: -11.988 flat angles C4'-P-C4' energy: -11.742 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -6.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -96.426031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.426031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.426031 (E_RNA) where: Base-Base interactions energy: -37.154 where: short stacking energy: -34.327 Base-Backbone interact. energy: -0.197 local terms energy: -59.074274 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -10.236 flat angles P-C4'-P energy: -11.724 tors. eta vs tors. theta energy: -6.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -259.802884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.802884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.802884 (E_RNA) where: Base-Base interactions energy: -178.669 where: short stacking energy: -70.273 Base-Backbone interact. energy: -0.004 local terms energy: -81.130340 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -14.069 flat angles C4'-P-C4' energy: -17.769 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -19.972 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: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -257.890756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.890756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.890756 (E_RNA) where: Base-Base interactions energy: -183.240 where: short stacking energy: -72.352 Base-Backbone interact. energy: -0.196 local terms energy: -74.454732 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -15.074 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -19.439 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: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -261.616397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.616397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.616397 (E_RNA) where: Base-Base interactions energy: -191.497 where: short stacking energy: -77.191 Base-Backbone interact. energy: -0.020 local terms energy: -70.099124 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -13.043 flat angles C4'-P-C4' energy: -11.130 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -19.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -253.211313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.211313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.211313 (E_RNA) where: Base-Base interactions energy: -184.294 where: short stacking energy: -69.358 Base-Backbone interact. energy: -0.217 local terms energy: -68.700909 where: bonds (distance) C4'-P energy: -13.387 bonds (distance) P-C4' energy: -13.222 flat angles C4'-P-C4' energy: -11.954 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -20.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -244.945596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.945596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.945596 (E_RNA) where: Base-Base interactions energy: -169.930 where: short stacking energy: -66.633 Base-Backbone interact. energy: -0.028 local terms energy: -74.987478 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -14.867 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -15.984 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: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -238.441894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.441894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.441894 (E_RNA) where: Base-Base interactions energy: -174.005 where: short stacking energy: -62.958 Base-Backbone interact. energy: -0.140 local terms energy: -64.296508 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -12.405 flat angles P-C4'-P energy: -4.386 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: 7, replica: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -110.996974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.996974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.996974 (E_RNA) where: Base-Base interactions energy: -61.430 where: short stacking energy: -50.886 Base-Backbone interact. energy: -0.002 local terms energy: -49.564937 where: bonds (distance) C4'-P energy: -4.745 bonds (distance) P-C4' energy: -10.514 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -8.459 tors. eta vs tors. theta energy: -9.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -100.574980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.574980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.574980 (E_RNA) where: Base-Base interactions energy: -57.782 where: short stacking energy: -41.707 Base-Backbone interact. energy: -0.018 local terms energy: -42.775075 where: bonds (distance) C4'-P energy: -11.361 bonds (distance) P-C4' energy: -7.931 flat angles C4'-P-C4' energy: -11.150 flat angles P-C4'-P energy: -3.752 tors. eta vs tors. theta energy: -8.581 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: 9, replica: 4 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -85.949414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.949414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.949414 (E_RNA) where: Base-Base interactions energy: -38.226 where: short stacking energy: -23.549 Base-Backbone interact. energy: 0.127 local terms energy: -47.850557 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -13.528 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: 4.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -94.578983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.578983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.578983 (E_RNA) where: Base-Base interactions energy: -50.008 where: short stacking energy: -38.432 Base-Backbone interact. energy: -0.522 local terms energy: -44.048297 where: bonds (distance) C4'-P energy: -10.638 bonds (distance) P-C4' energy: -7.572 flat angles C4'-P-C4' energy: -11.497 flat angles P-C4'-P energy: -7.609 tors. eta vs tors. theta energy: -6.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -259.191781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.191781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.191781 (E_RNA) where: Base-Base interactions energy: -183.530 where: short stacking energy: -74.786 Base-Backbone interact. energy: -0.001 local terms energy: -75.660596 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -15.515 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -18.873 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: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -261.255526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.255526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.255526 (E_RNA) where: Base-Base interactions energy: -175.118 where: short stacking energy: -69.556 Base-Backbone interact. energy: 0.059 local terms energy: -86.196312 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -14.883 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -22.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -257.018717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.018717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.018717 (E_RNA) where: Base-Base interactions energy: -186.037 where: short stacking energy: -74.772 Base-Backbone interact. energy: -0.018 local terms energy: -70.963891 where: bonds (distance) C4'-P energy: -9.648 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -5.517 tors. eta vs tors. theta energy: -21.140 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: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -257.627278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.627278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.627278 (E_RNA) where: Base-Base interactions energy: -183.369 where: short stacking energy: -72.780 Base-Backbone interact. energy: 0.419 local terms energy: -74.677227 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -13.485 flat angles P-C4'-P energy: -7.044 tors. eta vs tors. theta energy: -21.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -247.482025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.482025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.482025 (E_RNA) where: Base-Base interactions energy: -173.659 where: short stacking energy: -63.564 Base-Backbone interact. energy: -0.139 local terms energy: -73.683496 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -14.629 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -16.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -244.788740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.788740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.788740 (E_RNA) where: Base-Base interactions energy: -172.062 where: short stacking energy: -74.598 Base-Backbone interact. energy: -0.009 local terms energy: -72.717790 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -10.031 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: -19.287 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: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -114.509161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.509161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.509161 (E_RNA) where: Base-Base interactions energy: -57.039 where: short stacking energy: -46.610 Base-Backbone interact. energy: -0.023 local terms energy: -57.447323 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -15.396 flat angles C4'-P-C4' energy: -11.741 flat angles P-C4'-P energy: -7.258 tors. eta vs tors. theta energy: -10.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -84.982452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.982452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.982452 (E_RNA) where: Base-Base interactions energy: -41.085 where: short stacking energy: -34.803 Base-Backbone interact. energy: 1.609 local terms energy: -45.505878 where: bonds (distance) C4'-P energy: -7.487 bonds (distance) P-C4' energy: -8.202 flat angles C4'-P-C4' energy: -12.255 flat angles P-C4'-P energy: -10.566 tors. eta vs tors. theta energy: -6.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -101.561730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.561730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.561730 (E_RNA) where: Base-Base interactions energy: -41.020 where: short stacking energy: -26.473 Base-Backbone interact. energy: -0.019 local terms energy: -60.521908 where: bonds (distance) C4'-P energy: -12.777 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -9.771 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -7.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -86.732910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.732910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.732910 (E_RNA) where: Base-Base interactions energy: -45.351 where: short stacking energy: -23.160 Base-Backbone interact. energy: -0.046 local terms energy: -41.336416 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -6.340 flat angles C4'-P-C4' energy: -11.963 flat angles P-C4'-P energy: -6.935 tors. eta vs tors. theta energy: -0.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -268.447492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.447492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.447492 (E_RNA) where: Base-Base interactions energy: -188.050 where: short stacking energy: -77.998 Base-Backbone interact. energy: -0.607 local terms energy: -79.790819 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -14.121 flat angles C4'-P-C4' energy: -14.296 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -23.563 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: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -257.035523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.035523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.035523 (E_RNA) where: Base-Base interactions energy: -178.506 where: short stacking energy: -73.508 Base-Backbone interact. energy: -0.005 local terms energy: -78.524495 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -12.239 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -22.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -258.207975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.207975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.207975 (E_RNA) where: Base-Base interactions energy: -183.467 where: short stacking energy: -65.455 Base-Backbone interact. energy: -0.081 local terms energy: -74.660430 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -16.705 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -17.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -256.303825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.303825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.303825 (E_RNA) where: Base-Base interactions energy: -184.426 where: short stacking energy: -71.452 Base-Backbone interact. energy: -0.049 local terms energy: -71.828241 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: -21.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -251.601650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.601650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.601650 (E_RNA) where: Base-Base interactions energy: -187.800 where: short stacking energy: -68.448 Base-Backbone interact. energy: -0.013 local terms energy: -63.787713 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -11.768 flat angles P-C4'-P energy: -5.973 tors. eta vs tors. theta energy: -15.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -245.440682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.440682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.440682 (E_RNA) where: Base-Base interactions energy: -177.969 where: short stacking energy: -79.296 Base-Backbone interact. energy: -0.013 local terms energy: -67.458359 where: bonds (distance) C4'-P energy: -6.914 bonds (distance) P-C4' energy: -11.553 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -20.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -100.010785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.010785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.010785 (E_RNA) where: Base-Base interactions energy: -50.460 where: short stacking energy: -25.442 Base-Backbone interact. energy: -1.486 local terms energy: -48.065048 where: bonds (distance) C4'-P energy: -13.090 bonds (distance) P-C4' energy: -12.380 flat angles C4'-P-C4' energy: -10.930 flat angles P-C4'-P energy: -8.756 tors. eta vs tors. theta energy: -2.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -88.217271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.217271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.217271 (E_RNA) where: Base-Base interactions energy: -41.441 where: short stacking energy: -17.212 Base-Backbone interact. energy: 1.284 local terms energy: -48.060065 where: bonds (distance) C4'-P energy: -12.756 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -9.681 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -0.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -101.780713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.780713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.780713 (E_RNA) where: Base-Base interactions energy: -52.064 where: short stacking energy: -34.146 Base-Backbone interact. energy: -0.212 local terms energy: -49.504528 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -14.082 flat angles P-C4'-P energy: -1.279 tors. eta vs tors. theta energy: -5.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -81.255883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.255883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.255883 (E_RNA) where: Base-Base interactions energy: -33.842 where: short stacking energy: -28.645 Base-Backbone interact. energy: 1.432 local terms energy: -48.845282 where: bonds (distance) C4'-P energy: -9.203 bonds (distance) P-C4' energy: -12.360 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -7.238 tors. eta vs tors. theta energy: -5.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -268.509675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.509675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.509675 (E_RNA) where: Base-Base interactions energy: -187.752 where: short stacking energy: -70.017 Base-Backbone interact. energy: -0.000 local terms energy: -80.757627 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -15.172 flat angles C4'-P-C4' energy: -13.723 flat angles P-C4'-P energy: -14.689 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: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -261.044964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.044964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.044964 (E_RNA) where: Base-Base interactions energy: -180.398 where: short stacking energy: -74.428 Base-Backbone interact. energy: -0.004 local terms energy: -80.642894 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -13.805 flat angles C4'-P-C4' energy: -13.508 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -22.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -265.787526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.787526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.787526 (E_RNA) where: Base-Base interactions energy: -193.721 where: short stacking energy: -78.231 Base-Backbone interact. energy: -0.004 local terms energy: -72.062777 where: bonds (distance) C4'-P energy: -12.816 bonds (distance) P-C4' energy: -10.504 flat angles C4'-P-C4' energy: -17.463 flat angles P-C4'-P energy: -7.099 tors. eta vs tors. theta energy: -24.181 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: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -249.246697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.246697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.246697 (E_RNA) where: Base-Base interactions energy: -170.171 where: short stacking energy: -59.046 Base-Backbone interact. energy: -0.128 local terms energy: -78.948080 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -18.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -249.602213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.602213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.602213 (E_RNA) where: Base-Base interactions energy: -175.722 where: short stacking energy: -75.185 Base-Backbone interact. energy: -0.046 local terms energy: -73.833938 where: bonds (distance) C4'-P energy: -14.665 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -11.947 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -20.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -244.696343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.696343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.696343 (E_RNA) where: Base-Base interactions energy: -171.508 where: short stacking energy: -69.076 Base-Backbone interact. energy: -0.138 local terms energy: -73.051097 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -15.113 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: 7 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -98.943746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.943746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.943746 (E_RNA) where: Base-Base interactions energy: -39.486 where: short stacking energy: -39.486 Base-Backbone interact. energy: -1.329 local terms energy: -58.128606 where: bonds (distance) C4'-P energy: -5.453 bonds (distance) P-C4' energy: -14.314 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -9.741 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: 126 Temperature: 1.250000 Total energy: -144.423211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.423211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.423211 (E_RNA) where: Base-Base interactions energy: -82.640 where: short stacking energy: -41.272 Base-Backbone interact. energy: -0.084 local terms energy: -61.699078 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -8.245 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: 9, replica: 4 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -85.472918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.472918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.472918 (E_RNA) where: Base-Base interactions energy: -35.016 where: short stacking energy: -21.753 Base-Backbone interact. energy: -0.385 local terms energy: -50.072685 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -11.109 flat angles P-C4'-P energy: -6.789 tors. eta vs tors. theta energy: -0.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -73.673157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.673157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.673157 (E_RNA) where: Base-Base interactions energy: -33.924 where: short stacking energy: -28.999 Base-Backbone interact. energy: -0.269 local terms energy: -39.480075 where: bonds (distance) C4'-P energy: -10.187 bonds (distance) P-C4' energy: -13.252 flat angles C4'-P-C4' energy: -11.348 flat angles P-C4'-P energy: -6.835 tors. eta vs tors. theta energy: 2.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -259.668051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.668051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.668051 (E_RNA) where: Base-Base interactions energy: -183.773 where: short stacking energy: -76.278 Base-Backbone interact. energy: -0.007 local terms energy: -75.888766 where: bonds (distance) C4'-P energy: -13.006 bonds (distance) P-C4' energy: -12.366 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -10.868 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: 2, replica: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -259.649011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.649011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.649011 (E_RNA) where: Base-Base interactions energy: -189.809 where: short stacking energy: -78.611 Base-Backbone interact. energy: -0.028 local terms energy: -69.812648 where: bonds (distance) C4'-P energy: -12.375 bonds (distance) P-C4' energy: -14.510 flat angles C4'-P-C4' energy: -12.398 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -21.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -253.212322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.212322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.212322 (E_RNA) where: Base-Base interactions energy: -183.786 where: short stacking energy: -71.433 Base-Backbone interact. energy: -0.114 local terms energy: -69.313110 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -11.887 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -8.115 tors. eta vs tors. theta energy: -19.340 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: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -253.764156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.764156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.764156 (E_RNA) where: Base-Base interactions energy: -177.262 where: short stacking energy: -72.631 Base-Backbone interact. energy: -0.002 local terms energy: -76.500554 where: bonds (distance) C4'-P energy: -13.375 bonds (distance) P-C4' energy: -12.225 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -21.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -254.880437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.880437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.880437 (E_RNA) where: Base-Base interactions energy: -181.462 where: short stacking energy: -72.746 Base-Backbone interact. energy: -0.274 local terms energy: -73.144087 where: bonds (distance) C4'-P energy: -14.157 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -13.105 flat angles P-C4'-P energy: -7.944 tors. eta vs tors. theta energy: -23.677 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: 3 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -249.200926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.200926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.200926 (E_RNA) where: Base-Base interactions energy: -178.604 where: short stacking energy: -74.495 Base-Backbone interact. energy: -0.170 local terms energy: -70.427701 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -4.883 tors. eta vs tors. theta energy: -19.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -140.399048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.399048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.399048 (E_RNA) where: Base-Base interactions energy: -87.949 where: short stacking energy: -39.237 Base-Backbone interact. energy: -0.136 local terms energy: -52.314240 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -10.157 flat angles P-C4'-P energy: -7.244 tors. eta vs tors. theta energy: -6.859 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: 9 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -138.548389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.548389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.548389 (E_RNA) where: Base-Base interactions energy: -86.071 where: short stacking energy: -39.528 Base-Backbone interact. energy: -0.018 local terms energy: -52.459260 where: bonds (distance) C4'-P energy: -12.041 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -12.191 flat angles P-C4'-P energy: -5.554 tors. eta vs tors. theta energy: -9.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -81.815608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.815608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.815608 (E_RNA) where: Base-Base interactions energy: -24.270 where: short stacking energy: -23.014 Base-Backbone interact. energy: -0.295 local terms energy: -57.250747 where: bonds (distance) C4'-P energy: -12.850 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -7.964 tors. eta vs tors. theta energy: -1.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -77.504808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.504808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.504808 (E_RNA) where: Base-Base interactions energy: -24.678 where: short stacking energy: -24.678 Base-Backbone interact. energy: -0.066 local terms energy: -52.760836 where: bonds (distance) C4'-P energy: -11.474 bonds (distance) P-C4' energy: -15.017 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: 0.427 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: 10 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -266.833309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.833309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.833309 (E_RNA) where: Base-Base interactions energy: -189.908 where: short stacking energy: -77.785 Base-Backbone interact. energy: -0.237 local terms energy: -76.687819 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -6.724 tors. eta vs tors. theta energy: -21.824 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: 5 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -247.576832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.576832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.576832 (E_RNA) where: Base-Base interactions energy: -176.937 where: short stacking energy: -68.082 Base-Backbone interact. energy: -0.020 local terms energy: -70.620130 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -11.578 flat angles P-C4'-P energy: -6.050 tors. eta vs tors. theta energy: -21.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -257.942265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.942265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.942265 (E_RNA) where: Base-Base interactions energy: -176.241 where: short stacking energy: -81.632 Base-Backbone interact. energy: -0.048 local terms energy: -81.653382 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -22.984 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: 128 Temperature: 1.050000 Total energy: -253.785246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.785246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.785246 (E_RNA) where: Base-Base interactions energy: -185.316 where: short stacking energy: -75.883 Base-Backbone interact. energy: -0.062 local terms energy: -68.406949 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -9.337 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -19.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -244.105646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.105646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.105646 (E_RNA) where: Base-Base interactions energy: -173.368 where: short stacking energy: -71.503 Base-Backbone interact. energy: -0.023 local terms energy: -70.714212 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -16.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -238.836747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.836747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.836747 (E_RNA) where: Base-Base interactions energy: -171.849 where: short stacking energy: -67.490 Base-Backbone interact. energy: -0.025 local terms energy: -66.962594 where: bonds (distance) C4'-P energy: -9.035 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -14.396 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -16.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -143.426726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.426726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.426726 (E_RNA) where: Base-Base interactions energy: -91.782 where: short stacking energy: -45.274 Base-Backbone interact. energy: -0.088 local terms energy: -51.556471 where: bonds (distance) C4'-P energy: -10.342 bonds (distance) P-C4' energy: -11.286 flat angles C4'-P-C4' energy: -11.728 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -7.288 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: 8, replica: 9 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -143.881866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.881866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.881866 (E_RNA) where: Base-Base interactions energy: -86.963 where: short stacking energy: -44.941 Base-Backbone interact. energy: -0.249 local terms energy: -56.669927 where: bonds (distance) C4'-P energy: -13.553 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -14.592 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -4.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -80.100822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.100822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.100822 (E_RNA) where: Base-Base interactions energy: -32.242 where: short stacking energy: -25.299 Base-Backbone interact. energy: -0.134 local terms energy: -47.725521 where: bonds (distance) C4'-P energy: -12.633 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -8.567 flat angles P-C4'-P energy: -8.016 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: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -78.655845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.655845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.655845 (E_RNA) where: Base-Base interactions energy: -33.746 where: short stacking energy: -33.746 Base-Backbone interact. energy: 0.166 local terms energy: -45.076392 where: bonds (distance) C4'-P energy: -11.636 bonds (distance) P-C4' energy: -8.802 flat angles C4'-P-C4' energy: -9.489 flat angles P-C4'-P energy: -9.219 tors. eta vs tors. theta energy: -5.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -269.936766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.936766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.936766 (E_RNA) where: Base-Base interactions energy: -191.735 where: short stacking energy: -78.422 Base-Backbone interact. energy: -0.026 local terms energy: -78.176247 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -14.795 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -21.612 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: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -260.252437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.252437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.252437 (E_RNA) where: Base-Base interactions energy: -176.503 where: short stacking energy: -72.699 Base-Backbone interact. energy: -0.047 local terms energy: -83.703009 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -22.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -254.161653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.161653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.161653 (E_RNA) where: Base-Base interactions energy: -183.877 where: short stacking energy: -71.521 Base-Backbone interact. energy: -0.565 local terms energy: -69.719562 where: bonds (distance) C4'-P energy: -11.828 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -14.035 flat angles P-C4'-P energy: -9.624 tors. eta vs tors. theta energy: -19.869 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: 129 Temperature: 1.050000 Total energy: -251.764030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.764030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.764030 (E_RNA) where: Base-Base interactions energy: -181.144 where: short stacking energy: -77.702 Base-Backbone interact. energy: -0.066 local terms energy: -70.554142 where: bonds (distance) C4'-P energy: -11.735 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -9.770 flat angles P-C4'-P energy: -9.087 tors. eta vs tors. theta energy: -22.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -246.790232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.790232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.790232 (E_RNA) where: Base-Base interactions energy: -172.453 where: short stacking energy: -67.748 Base-Backbone interact. energy: -0.030 local terms energy: -74.306843 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: -20.630 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: 6, replica: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -249.111679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.111679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.111679 (E_RNA) where: Base-Base interactions energy: -178.068 where: short stacking energy: -64.643 Base-Backbone interact. energy: -0.060 local terms energy: -70.984167 where: bonds (distance) C4'-P energy: -13.873 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -13.211 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -16.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -147.184248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.184248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.184248 (E_RNA) where: Base-Base interactions energy: -86.846 where: short stacking energy: -46.318 Base-Backbone interact. energy: -0.081 local terms energy: -60.257229 where: bonds (distance) C4'-P energy: -13.565 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -13.351 flat angles P-C4'-P energy: -7.343 tors. eta vs tors. theta energy: -8.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -144.913701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.913701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.913701 (E_RNA) where: Base-Base interactions energy: -89.643 where: short stacking energy: -47.061 Base-Backbone interact. energy: -0.422 local terms energy: -54.848668 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -10.817 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -7.318 tors. eta vs tors. theta energy: -6.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -80.342040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.342040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.342040 (E_RNA) where: Base-Base interactions energy: -36.019 where: short stacking energy: -33.993 Base-Backbone interact. energy: 2.777 local terms energy: -47.099578 where: bonds (distance) C4'-P energy: -10.191 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -7.354 flat angles P-C4'-P energy: -10.978 tors. eta vs tors. theta energy: -2.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -89.076659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.076659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.076659 (E_RNA) where: Base-Base interactions energy: -54.151 where: short stacking energy: -25.017 Base-Backbone interact. energy: -0.092 local terms energy: -34.833209 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -12.761 flat angles C4'-P-C4' energy: -6.765 flat angles P-C4'-P energy: -5.502 tors. eta vs tors. theta energy: 3.364 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: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -266.064635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.064635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.064635 (E_RNA) where: Base-Base interactions energy: -181.064 where: short stacking energy: -79.174 Base-Backbone interact. energy: -0.000 local terms energy: -85.000243 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -12.165 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: 2, replica: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -260.784835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.784835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.784835 (E_RNA) where: Base-Base interactions energy: -178.940 where: short stacking energy: -74.713 Base-Backbone interact. energy: -0.180 local terms energy: -81.665199 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -13.961 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -21.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -263.497203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.497203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.497203 (E_RNA) where: Base-Base interactions energy: -194.953 where: short stacking energy: -77.100 Base-Backbone interact. energy: -0.100 local terms energy: -68.444798 where: bonds (distance) C4'-P energy: -9.379 bonds (distance) P-C4' energy: -16.899 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -4.551 tors. eta vs tors. theta energy: -21.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -250.756039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.756039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.756039 (E_RNA) where: Base-Base interactions energy: -179.864 where: short stacking energy: -74.482 Base-Backbone interact. energy: -0.030 local terms energy: -70.861601 where: bonds (distance) C4'-P energy: -13.229 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -13.674 flat angles P-C4'-P energy: -7.481 tors. eta vs tors. theta energy: -20.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -253.109066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.109066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.109066 (E_RNA) where: Base-Base interactions energy: -194.358 where: short stacking energy: -69.301 Base-Backbone interact. energy: -0.151 local terms energy: -58.600278 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -11.961 flat angles C4'-P-C4' energy: -13.062 flat angles P-C4'-P energy: -1.299 tors. eta vs tors. theta energy: -18.039 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: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -245.447597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.447597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.447597 (E_RNA) where: Base-Base interactions energy: -179.145 where: short stacking energy: -59.896 Base-Backbone interact. energy: -0.068 local terms energy: -66.233983 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -15.018 flat angles P-C4'-P energy: -6.660 tors. eta vs tors. theta energy: -14.356 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: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -145.235185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.235185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.235185 (E_RNA) where: Base-Base interactions energy: -83.692 where: short stacking energy: -40.475 Base-Backbone interact. energy: -0.039 local terms energy: -61.504171 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -15.003 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -7.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -141.376051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.376051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.376051 (E_RNA) where: Base-Base interactions energy: -87.146 where: short stacking energy: -44.702 Base-Backbone interact. energy: -0.210 local terms energy: -54.019659 where: bonds (distance) C4'-P energy: -13.930 bonds (distance) P-C4' energy: -12.173 flat angles C4'-P-C4' energy: -14.288 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -4.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -73.628136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.628136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.628136 (E_RNA) where: Base-Base interactions energy: -30.108 where: short stacking energy: -19.898 Base-Backbone interact. energy: -0.086 local terms energy: -43.434026 where: bonds (distance) C4'-P energy: -12.267 bonds (distance) P-C4' energy: -13.209 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -3.858 tors. eta vs tors. theta energy: -0.733 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: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -81.749771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.749771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.749771 (E_RNA) where: Base-Base interactions energy: -29.450 where: short stacking energy: -24.562 Base-Backbone interact. energy: -0.806 local terms energy: -51.494041 where: bonds (distance) C4'-P energy: -8.455 bonds (distance) P-C4' energy: -13.808 flat angles C4'-P-C4' energy: -14.335 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -0.943 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: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -263.133804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.133804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.133804 (E_RNA) where: Base-Base interactions energy: -183.397 where: short stacking energy: -77.831 Base-Backbone interact. energy: -0.017 local terms energy: -79.719898 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -14.337 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -19.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -272.194440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.194440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.194440 (E_RNA) where: Base-Base interactions energy: -198.445 where: short stacking energy: -82.727 Base-Backbone interact. energy: -0.439 local terms energy: -73.310836 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -15.779 flat angles P-C4'-P energy: -5.159 tors. eta vs tors. theta energy: -22.941 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: 131 Temperature: 1.000000 Total energy: -257.492357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.492357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.492357 (E_RNA) where: Base-Base interactions energy: -177.489 where: short stacking energy: -77.179 Base-Backbone interact. energy: -0.009 local terms energy: -79.994986 where: bonds (distance) C4'-P energy: -14.422 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -13.400 flat angles P-C4'-P energy: -11.120 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: 4, replica: 6 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -262.295230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.295230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.295230 (E_RNA) where: Base-Base interactions energy: -188.678 where: short stacking energy: -62.932 Base-Backbone interact. energy: -0.417 local terms energy: -73.200973 where: bonds (distance) C4'-P energy: -13.530 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -16.150 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: -18.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -248.751440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.751440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.751440 (E_RNA) where: Base-Base interactions energy: -180.193 where: short stacking energy: -69.594 Base-Backbone interact. energy: -0.278 local terms energy: -68.280860 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -15.186 flat angles C4'-P-C4' energy: -11.791 flat angles P-C4'-P energy: -7.070 tors. eta vs tors. theta energy: -18.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -253.350300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.350300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.350300 (E_RNA) where: Base-Base interactions energy: -184.467 where: short stacking energy: -65.985 Base-Backbone interact. energy: 1.059 local terms energy: -69.942060 where: bonds (distance) C4'-P energy: -13.747 bonds (distance) P-C4' energy: -13.203 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -17.768 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: 131 Temperature: 1.200000 Total energy: -164.024318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.024318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.024318 (E_RNA) where: Base-Base interactions energy: -106.059 where: short stacking energy: -57.928 Base-Backbone interact. energy: -0.197 local terms energy: -57.768018 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -14.334 flat angles C4'-P-C4' energy: -11.655 flat angles P-C4'-P energy: -7.612 tors. eta vs tors. theta energy: -9.969 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: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -142.023319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.023319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.023319 (E_RNA) where: Base-Base interactions energy: -88.560 where: short stacking energy: -50.316 Base-Backbone interact. energy: -0.254 local terms energy: -53.209692 where: bonds (distance) C4'-P energy: -10.989 bonds (distance) P-C4' energy: -14.667 flat angles C4'-P-C4' energy: -12.425 flat angles P-C4'-P energy: -5.796 tors. eta vs tors. theta energy: -9.333 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: 131 Temperature: 1.300000 Total energy: -131.612430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.612430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.612430 (E_RNA) where: Base-Base interactions energy: -78.188 where: short stacking energy: -42.003 Base-Backbone interact. energy: -0.068 local terms energy: -53.355583 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -15.503 flat angles C4'-P-C4' energy: -12.053 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -2.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -81.764848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.764848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.764848 (E_RNA) where: Base-Base interactions energy: -27.206 where: short stacking energy: -27.206 Base-Backbone interact. energy: -0.078 local terms energy: -54.481038 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -8.574 flat angles C4'-P-C4' energy: -14.419 flat angles P-C4'-P energy: -9.187 tors. eta vs tors. theta energy: -7.718 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: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -266.080675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.080675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.080675 (E_RNA) where: Base-Base interactions energy: -191.918 where: short stacking energy: -77.064 Base-Backbone interact. energy: -0.120 local terms energy: -74.042051 where: bonds (distance) C4'-P energy: -12.082 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -6.000 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: 2, replica: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -259.798975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.798975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.798975 (E_RNA) where: Base-Base interactions energy: -180.176 where: short stacking energy: -73.760 Base-Backbone interact. energy: -0.003 local terms energy: -79.620113 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -12.791 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -20.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -254.022522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.022522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.022522 (E_RNA) where: Base-Base interactions energy: -190.304 where: short stacking energy: -70.099 Base-Backbone interact. energy: 0.491 local terms energy: -64.209885 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -12.183 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -6.033 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: 4, replica: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -246.923133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.923133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.923133 (E_RNA) where: Base-Base interactions energy: -166.954 where: short stacking energy: -67.191 Base-Backbone interact. energy: -0.356 local terms energy: -79.613850 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -19.894 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: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -250.794662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.794662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.794662 (E_RNA) where: Base-Base interactions energy: -182.922 where: short stacking energy: -66.454 Base-Backbone interact. energy: -0.049 local terms energy: -67.823829 where: bonds (distance) C4'-P energy: -16.503 bonds (distance) P-C4' energy: -11.681 flat angles C4'-P-C4' energy: -14.877 flat angles P-C4'-P energy: -7.204 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: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -256.932575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.932575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.932575 (E_RNA) where: Base-Base interactions energy: -180.849 where: short stacking energy: -69.671 Base-Backbone interact. energy: -0.004 local terms energy: -76.079889 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -14.358 flat angles C4'-P-C4' energy: -17.270 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -20.556 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: 7, replica: 9 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -143.640699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.640699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.640699 (E_RNA) where: Base-Base interactions energy: -86.431 where: short stacking energy: -45.467 Base-Backbone interact. energy: -0.405 local terms energy: -56.804700 where: bonds (distance) C4'-P energy: -15.518 bonds (distance) P-C4' energy: -12.368 flat angles C4'-P-C4' energy: -9.536 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -5.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -142.014157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.014157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.014157 (E_RNA) where: Base-Base interactions energy: -85.916 where: short stacking energy: -49.128 Base-Backbone interact. energy: -0.269 local terms energy: -55.829448 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -13.204 flat angles C4'-P-C4' energy: -8.631 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -10.492 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: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -99.912506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.912506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.912506 (E_RNA) where: Base-Base interactions energy: -52.660 where: short stacking energy: -27.756 Base-Backbone interact. energy: -0.282 local terms energy: -46.970964 where: bonds (distance) C4'-P energy: -13.520 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -11.315 flat angles P-C4'-P energy: -6.862 tors. eta vs tors. theta energy: -1.798 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: 10, replica: 4 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -123.483280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.483280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.483280 (E_RNA) where: Base-Base interactions energy: -71.506 where: short stacking energy: -38.017 Base-Backbone interact. energy: -0.331 local terms energy: -51.646584 where: bonds (distance) C4'-P energy: -6.262 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -6.788 tors. eta vs tors. theta energy: -6.905 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: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -265.988268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.988268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.988268 (E_RNA) where: Base-Base interactions energy: -185.786 where: short stacking energy: -71.565 Base-Backbone interact. energy: -0.805 local terms energy: -79.396450 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -13.926 flat angles P-C4'-P energy: -12.723 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: 2, replica: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -259.969528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.969528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.969528 (E_RNA) where: Base-Base interactions energy: -186.968 where: short stacking energy: -69.161 Base-Backbone interact. energy: -0.161 local terms energy: -72.840051 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -16.576 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -15.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -251.828810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.828810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.828810 (E_RNA) where: Base-Base interactions energy: -177.344 where: short stacking energy: -73.397 Base-Backbone interact. energy: 0.253 local terms energy: -74.738263 where: bonds (distance) C4'-P energy: -12.032 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -12.408 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -21.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -251.939053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.939053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.939053 (E_RNA) where: Base-Base interactions energy: -177.558 where: short stacking energy: -74.784 Base-Backbone interact. energy: 0.025 local terms energy: -74.406465 where: bonds (distance) C4'-P energy: -14.292 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -11.211 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -19.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -257.149165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.149165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.149165 (E_RNA) where: Base-Base interactions energy: -179.826 where: short stacking energy: -76.528 Base-Backbone interact. energy: -0.039 local terms energy: -77.284170 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -22.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -243.655903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.655903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.655903 (E_RNA) where: Base-Base interactions energy: -168.169 where: short stacking energy: -72.047 Base-Backbone interact. energy: -0.075 local terms energy: -75.411535 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -17.393 flat angles C4'-P-C4' energy: -13.385 flat angles P-C4'-P energy: -7.565 tors. eta vs tors. theta energy: -21.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -145.978246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.978246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.978246 (E_RNA) where: Base-Base interactions energy: -87.156 where: short stacking energy: -47.719 Base-Backbone interact. energy: -0.092 local terms energy: -58.729630 where: bonds (distance) C4'-P energy: -12.733 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -13.627 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -10.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -167.980680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.980680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.980680 (E_RNA) where: Base-Base interactions energy: -111.320 where: short stacking energy: -37.150 Base-Backbone interact. energy: -0.465 local terms energy: -56.195875 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -13.434 flat angles C4'-P-C4' energy: -11.035 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -5.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -90.113989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.113989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.113989 (E_RNA) where: Base-Base interactions energy: -49.290 where: short stacking energy: -32.470 Base-Backbone interact. energy: -0.230 local terms energy: -40.593560 where: bonds (distance) C4'-P energy: -13.399 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -5.350 flat angles P-C4'-P energy: -2.367 tors. eta vs tors. theta energy: -3.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -74.709902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.709902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.709902 (E_RNA) where: Base-Base interactions energy: -26.724 where: short stacking energy: -25.578 Base-Backbone interact. energy: 0.463 local terms energy: -48.448366 where: bonds (distance) C4'-P energy: -11.747 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -7.305 flat angles P-C4'-P energy: -7.409 tors. eta vs tors. theta energy: -4.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -271.614873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.614873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.614873 (E_RNA) where: Base-Base interactions energy: -202.441 where: short stacking energy: -70.569 Base-Backbone interact. energy: -0.080 local terms energy: -69.093650 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -4.726 tors. eta vs tors. theta energy: -18.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -265.496959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.496959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.496959 (E_RNA) where: Base-Base interactions energy: -186.445 where: short stacking energy: -77.209 Base-Backbone interact. energy: -0.012 local terms energy: -79.039557 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -16.275 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -9.652 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: 3, replica: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -251.451558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.451558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.451558 (E_RNA) where: Base-Base interactions energy: -169.977 where: short stacking energy: -67.463 Base-Backbone interact. energy: -0.005 local terms energy: -81.470036 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -21.265 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: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -253.561890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.561890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.561890 (E_RNA) where: Base-Base interactions energy: -178.390 where: short stacking energy: -72.406 Base-Backbone interact. energy: 0.174 local terms energy: -75.345342 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -12.686 flat angles C4'-P-C4' energy: -12.952 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -21.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -239.568989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.568989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.568989 (E_RNA) where: Base-Base interactions energy: -173.158 where: short stacking energy: -67.903 Base-Backbone interact. energy: -0.013 local terms energy: -66.398601 where: bonds (distance) C4'-P energy: -12.710 bonds (distance) P-C4' energy: -10.461 flat angles C4'-P-C4' energy: -14.338 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -17.287 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: 5 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -246.910181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.910181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.910181 (E_RNA) where: Base-Base interactions energy: -176.855 where: short stacking energy: -66.080 Base-Backbone interact. energy: -0.094 local terms energy: -69.960976 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -16.016 flat angles C4'-P-C4' energy: -12.923 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -15.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -141.997561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.997561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.997561 (E_RNA) where: Base-Base interactions energy: -81.314 where: short stacking energy: -39.590 Base-Backbone interact. energy: -0.880 local terms energy: -59.803603 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -13.663 flat angles C4'-P-C4' energy: -13.551 flat angles P-C4'-P energy: -11.889 tors. eta vs tors. theta energy: -6.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -153.784847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.784847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.784847 (E_RNA) where: Base-Base interactions energy: -105.368 where: short stacking energy: -46.184 Base-Backbone interact. energy: 0.937 local terms energy: -49.353496 where: bonds (distance) C4'-P energy: -9.548 bonds (distance) P-C4' energy: -13.546 flat angles C4'-P-C4' energy: -13.751 flat angles P-C4'-P energy: -7.300 tors. eta vs tors. theta energy: -5.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -86.824861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.824861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.824861 (E_RNA) where: Base-Base interactions energy: -37.665 where: short stacking energy: -34.430 Base-Backbone interact. energy: -0.120 local terms energy: -49.039581 where: bonds (distance) C4'-P energy: -13.182 bonds (distance) P-C4' energy: -14.556 flat angles C4'-P-C4' energy: -13.284 flat angles P-C4'-P energy: -4.813 tors. eta vs tors. theta energy: -3.205 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: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -87.264204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.264204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.264204 (E_RNA) where: Base-Base interactions energy: -33.580 where: short stacking energy: -21.340 Base-Backbone interact. energy: -0.062 local terms energy: -53.622046 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -10.218 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -5.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -276.178602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.178602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.178602 (E_RNA) where: Base-Base interactions energy: -203.953 where: short stacking energy: -74.390 Base-Backbone interact. energy: -0.161 local terms energy: -72.064991 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -6.858 tors. eta vs tors. theta energy: -19.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -263.784292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.784292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.784292 (E_RNA) where: Base-Base interactions energy: -183.249 where: short stacking energy: -74.059 Base-Backbone interact. energy: -0.061 local terms energy: -80.474635 where: bonds (distance) C4'-P energy: -13.597 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -18.464 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -20.198 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: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -261.922340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.922340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.922340 (E_RNA) where: Base-Base interactions energy: -181.924 where: short stacking energy: -73.694 Base-Backbone interact. energy: -0.096 local terms energy: -79.902582 where: bonds (distance) C4'-P energy: -12.457 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -20.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -249.197703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.197703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.197703 (E_RNA) where: Base-Base interactions energy: -174.464 where: short stacking energy: -61.478 Base-Backbone interact. energy: -0.669 local terms energy: -74.064090 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -18.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -249.837050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.837050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.837050 (E_RNA) where: Base-Base interactions energy: -178.633 where: short stacking energy: -72.085 Base-Backbone interact. energy: -0.133 local terms energy: -71.070733 where: bonds (distance) C4'-P energy: -12.779 bonds (distance) P-C4' energy: -12.646 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -10.477 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: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -233.508400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.508400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.508400 (E_RNA) where: Base-Base interactions energy: -170.102 where: short stacking energy: -67.216 Base-Backbone interact. energy: -0.116 local terms energy: -63.290818 where: bonds (distance) C4'-P energy: -9.137 bonds (distance) P-C4' energy: -12.535 flat angles C4'-P-C4' energy: -13.528 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -17.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -149.111778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.111778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.111778 (E_RNA) where: Base-Base interactions energy: -83.056 where: short stacking energy: -40.518 Base-Backbone interact. energy: 0.118 local terms energy: -66.173184 where: bonds (distance) C4'-P energy: -16.217 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -8.907 tors. eta vs tors. theta energy: -8.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -144.467088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.467088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.467088 (E_RNA) where: Base-Base interactions energy: -82.313 where: short stacking energy: -49.693 Base-Backbone interact. energy: -0.097 local terms energy: -62.057211 where: bonds (distance) C4'-P energy: -12.447 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -18.628 flat angles P-C4'-P energy: -5.838 tors. eta vs tors. theta energy: -8.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -81.406800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.406800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.406800 (E_RNA) where: Base-Base interactions energy: -27.522 where: short stacking energy: -23.877 Base-Backbone interact. energy: 0.159 local terms energy: -54.043875 where: bonds (distance) C4'-P energy: -12.504 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -14.128 flat angles P-C4'-P energy: -8.016 tors. eta vs tors. theta energy: -3.926 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: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -75.117764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.117764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.117764 (E_RNA) where: Base-Base interactions energy: -20.702 where: short stacking energy: -20.702 Base-Backbone interact. energy: -0.081 local terms energy: -54.334025 where: bonds (distance) C4'-P energy: -11.868 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -10.553 tors. eta vs tors. theta energy: -1.512 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: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -278.696587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.696587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.696587 (E_RNA) where: Base-Base interactions energy: -205.370 where: short stacking energy: -69.789 Base-Backbone interact. energy: -0.155 local terms energy: -73.171681 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -13.341 flat angles C4'-P-C4' energy: -17.770 flat angles P-C4'-P energy: -5.465 tors. eta vs tors. theta energy: -19.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -266.501055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.501055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.501055 (E_RNA) where: Base-Base interactions energy: -190.701 where: short stacking energy: -81.612 Base-Backbone interact. energy: -0.100 local terms energy: -75.700247 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -13.818 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -23.096 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: 136 Temperature: 1.000000 Total energy: -257.624602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.624602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.624602 (E_RNA) where: Base-Base interactions energy: -181.355 where: short stacking energy: -72.225 Base-Backbone interact. energy: -0.107 local terms energy: -76.163110 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -17.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -249.117633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.117633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.117633 (E_RNA) where: Base-Base interactions energy: -175.901 where: short stacking energy: -71.865 Base-Backbone interact. energy: 0.773 local terms energy: -73.989697 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -12.047 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -9.497 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: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -250.741379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.741379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.741379 (E_RNA) where: Base-Base interactions energy: -185.278 where: short stacking energy: -74.069 Base-Backbone interact. energy: -0.014 local terms energy: -65.450036 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -10.682 flat angles C4'-P-C4' energy: -14.437 flat angles P-C4'-P energy: -7.995 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: 6, replica: 2 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -245.661984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.661984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.661984 (E_RNA) where: Base-Base interactions energy: -170.073 where: short stacking energy: -74.812 Base-Backbone interact. energy: -0.016 local terms energy: -75.573195 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -7.715 tors. eta vs tors. theta energy: -21.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -149.588665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.588665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.588665 (E_RNA) where: Base-Base interactions energy: -88.992 where: short stacking energy: -47.979 Base-Backbone interact. energy: -0.168 local terms energy: -60.428571 where: bonds (distance) C4'-P energy: -13.407 bonds (distance) P-C4' energy: -11.296 flat angles C4'-P-C4' energy: -14.011 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -10.784 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: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -156.301476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.301476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.301476 (E_RNA) where: Base-Base interactions energy: -103.022 where: short stacking energy: -58.783 Base-Backbone interact. energy: 0.036 local terms energy: -53.315442 where: bonds (distance) C4'-P energy: -10.218 bonds (distance) P-C4' energy: -8.974 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -9.481 tors. eta vs tors. theta energy: -11.277 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: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -82.393666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.393666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.393666 (E_RNA) where: Base-Base interactions energy: -30.853 where: short stacking energy: -21.846 Base-Backbone interact. energy: -0.096 local terms energy: -51.445010 where: bonds (distance) C4'-P energy: -10.961 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -13.367 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -0.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -78.969278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.969278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.969278 (E_RNA) where: Base-Base interactions energy: -39.284 where: short stacking energy: -17.850 Base-Backbone interact. energy: 1.942 local terms energy: -41.627336 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -15.460 flat angles C4'-P-C4' energy: -6.065 flat angles P-C4'-P energy: -7.994 tors. eta vs tors. theta energy: 0.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -273.021745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.021745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.021745 (E_RNA) where: Base-Base interactions energy: -200.365 where: short stacking energy: -77.949 Base-Backbone interact. energy: -0.086 local terms energy: -72.570866 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -13.308 flat angles C4'-P-C4' energy: -15.718 flat angles P-C4'-P energy: -4.809 tors. eta vs tors. theta energy: -21.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -250.180323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.180323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.180323 (E_RNA) where: Base-Base interactions energy: -175.417 where: short stacking energy: -67.259 Base-Backbone interact. energy: -0.187 local terms energy: -74.575907 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -12.293 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: 3, replica: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -256.774896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.774896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.774896 (E_RNA) where: Base-Base interactions energy: -178.300 where: short stacking energy: -69.160 Base-Backbone interact. energy: -0.177 local terms energy: -78.297823 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -13.822 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -19.333 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: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -254.472056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.472056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.472056 (E_RNA) where: Base-Base interactions energy: -180.869 where: short stacking energy: -67.964 Base-Backbone interact. energy: 0.711 local terms energy: -74.313443 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -20.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -241.418835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.418835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.418835 (E_RNA) where: Base-Base interactions energy: -168.780 where: short stacking energy: -67.464 Base-Backbone interact. energy: -0.074 local terms energy: -72.564410 where: bonds (distance) C4'-P energy: -12.448 bonds (distance) P-C4' energy: -12.162 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -18.784 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: 2 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -223.526761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.526761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.526761 (E_RNA) where: Base-Base interactions energy: -154.160 where: short stacking energy: -58.675 Base-Backbone interact. energy: -0.071 local terms energy: -69.295796 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -12.110 flat angles C4'-P-C4' energy: -13.283 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -16.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -149.083908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.083908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.083908 (E_RNA) where: Base-Base interactions energy: -85.545 where: short stacking energy: -37.516 Base-Backbone interact. energy: -0.427 local terms energy: -63.111275 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -12.390 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -8.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -150.166221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.166221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.166221 (E_RNA) where: Base-Base interactions energy: -88.052 where: short stacking energy: -40.684 Base-Backbone interact. energy: -0.050 local terms energy: -62.064479 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -13.892 flat angles C4'-P-C4' energy: -10.318 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -11.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -100.785633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.785633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.785633 (E_RNA) where: Base-Base interactions energy: -48.727 where: short stacking energy: -36.135 Base-Backbone interact. energy: 1.400 local terms energy: -53.458174 where: bonds (distance) C4'-P energy: -11.229 bonds (distance) P-C4' energy: -12.508 flat angles C4'-P-C4' energy: -13.788 flat angles P-C4'-P energy: -7.723 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: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -77.400226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.400226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.400226 (E_RNA) where: Base-Base interactions energy: -33.218 where: short stacking energy: -26.011 Base-Backbone interact. energy: -0.077 local terms energy: -44.105660 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -15.868 flat angles C4'-P-C4' energy: -12.795 flat angles P-C4'-P energy: -1.791 tors. eta vs tors. theta energy: 1.514 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: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -273.372894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.372894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.372894 (E_RNA) where: Base-Base interactions energy: -199.264 where: short stacking energy: -67.508 Base-Backbone interact. energy: -0.002 local terms energy: -74.107098 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -16.649 flat angles P-C4'-P energy: -9.145 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: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -264.002814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.002814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.002814 (E_RNA) where: Base-Base interactions energy: -189.843 where: short stacking energy: -72.360 Base-Backbone interact. energy: -0.124 local terms energy: -74.036040 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -18.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -260.075184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.075184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.075184 (E_RNA) where: Base-Base interactions energy: -179.815 where: short stacking energy: -71.311 Base-Backbone interact. energy: -0.056 local terms energy: -80.204398 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -16.311 flat angles P-C4'-P energy: -13.244 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: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -254.423343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.423343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.423343 (E_RNA) where: Base-Base interactions energy: -175.223 where: short stacking energy: -71.374 Base-Backbone interact. energy: -0.604 local terms energy: -78.596576 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -15.588 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -21.430 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: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -244.244019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.244019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.244019 (E_RNA) where: Base-Base interactions energy: -179.481 where: short stacking energy: -68.212 Base-Backbone interact. energy: 0.066 local terms energy: -64.829730 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -13.926 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -11.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -229.942514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.942514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.942514 (E_RNA) where: Base-Base interactions energy: -162.956 where: short stacking energy: -59.711 Base-Backbone interact. energy: 0.289 local terms energy: -67.275707 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -14.992 flat angles P-C4'-P energy: -6.245 tors. eta vs tors. theta energy: -16.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -150.392162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.392162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.392162 (E_RNA) where: Base-Base interactions energy: -92.982 where: short stacking energy: -53.497 Base-Backbone interact. energy: -0.164 local terms energy: -57.246060 where: bonds (distance) C4'-P energy: -12.364 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -12.441 flat angles P-C4'-P energy: -7.073 tors. eta vs tors. theta energy: -10.423 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: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -128.561370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.561370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.561370 (E_RNA) where: Base-Base interactions energy: -71.369 where: short stacking energy: -45.527 Base-Backbone interact. energy: -0.088 local terms energy: -57.104725 where: bonds (distance) C4'-P energy: -16.007 bonds (distance) P-C4' energy: -16.269 flat angles C4'-P-C4' energy: -8.610 flat angles P-C4'-P energy: -7.682 tors. eta vs tors. theta energy: -8.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -85.960756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.960756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.960756 (E_RNA) where: Base-Base interactions energy: -32.789 where: short stacking energy: -27.626 Base-Backbone interact. energy: -0.613 local terms energy: -52.559061 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -12.774 flat angles P-C4'-P energy: -4.438 tors. eta vs tors. theta energy: -4.110 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: 8 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -86.283772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.283772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.283772 (E_RNA) where: Base-Base interactions energy: -39.126 where: short stacking energy: -28.155 Base-Backbone interact. energy: -0.453 local terms energy: -46.704473 where: bonds (distance) C4'-P energy: -8.720 bonds (distance) P-C4' energy: -9.255 flat angles C4'-P-C4' energy: -11.995 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -5.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -275.898267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.898267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.898267 (E_RNA) where: Base-Base interactions energy: -205.677 where: short stacking energy: -72.897 Base-Backbone interact. energy: -0.047 local terms energy: -70.173914 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -2.942 tors. eta vs tors. theta energy: -17.855 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: 5 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -260.976134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.976134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.976134 (E_RNA) where: Base-Base interactions energy: -187.396 where: short stacking energy: -73.848 Base-Backbone interact. energy: -0.018 local terms energy: -73.561831 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -13.617 flat angles C4'-P-C4' energy: -15.465 flat angles P-C4'-P energy: -7.085 tors. eta vs tors. theta energy: -22.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -257.843625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.843625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.843625 (E_RNA) where: Base-Base interactions energy: -182.344 where: short stacking energy: -71.059 Base-Backbone interact. energy: -0.005 local terms energy: -75.494840 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -14.444 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -21.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -253.644147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.644147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.644147 (E_RNA) where: Base-Base interactions energy: -176.292 where: short stacking energy: -74.017 Base-Backbone interact. energy: -0.025 local terms energy: -77.326898 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -16.011 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: -18.533 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: 139 Temperature: 1.100000 Total energy: -250.308512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.308512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.308512 (E_RNA) where: Base-Base interactions energy: -169.600 where: short stacking energy: -73.155 Base-Backbone interact. energy: -0.001 local terms energy: -80.707835 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -14.555 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -15.227 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: 2 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -237.408209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.408209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.408209 (E_RNA) where: Base-Base interactions energy: -169.130 where: short stacking energy: -62.266 Base-Backbone interact. energy: -0.277 local terms energy: -68.001553 where: bonds (distance) C4'-P energy: -9.595 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -13.140 flat angles P-C4'-P energy: -11.542 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: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -144.362227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.362227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.362227 (E_RNA) where: Base-Base interactions energy: -91.696 where: short stacking energy: -49.850 Base-Backbone interact. energy: 0.625 local terms energy: -53.290529 where: bonds (distance) C4'-P energy: -12.056 bonds (distance) P-C4' energy: -11.948 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -6.288 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: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -87.697874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.697874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.697874 (E_RNA) where: Base-Base interactions energy: -47.161 where: short stacking energy: -28.374 Base-Backbone interact. energy: -0.350 local terms energy: -40.187384 where: bonds (distance) C4'-P energy: -11.768 bonds (distance) P-C4' energy: -6.575 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -4.304 tors. eta vs tors. theta energy: -3.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -140.143370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.143370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.143370 (E_RNA) where: Base-Base interactions energy: -94.593 where: short stacking energy: -48.774 Base-Backbone interact. energy: -0.012 local terms energy: -45.538754 where: bonds (distance) C4'-P energy: -7.739 bonds (distance) P-C4' energy: -10.911 flat angles C4'-P-C4' energy: -13.332 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -6.045 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: 8 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -72.736355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.736355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.736355 (E_RNA) where: Base-Base interactions energy: -34.059 where: short stacking energy: -33.513 Base-Backbone interact. energy: -0.210 local terms energy: -38.468033 where: bonds (distance) C4'-P energy: -10.117 bonds (distance) P-C4' energy: -9.019 flat angles C4'-P-C4' energy: -9.420 flat angles P-C4'-P energy: -5.904 tors. eta vs tors. theta energy: -4.008 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: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -276.688070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.688070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.688070 (E_RNA) where: Base-Base interactions energy: -211.331 where: short stacking energy: -73.954 Base-Backbone interact. energy: -0.512 local terms energy: -64.844609 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -14.536 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -4.797 tors. eta vs tors. theta energy: -17.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -265.244481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.244481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.244481 (E_RNA) where: Base-Base interactions energy: -186.801 where: short stacking energy: -78.847 Base-Backbone interact. energy: -0.011 local terms energy: -78.431935 where: bonds (distance) C4'-P energy: -14.028 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -21.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -257.071214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.071214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.071214 (E_RNA) where: Base-Base interactions energy: -183.947 where: short stacking energy: -72.771 Base-Backbone interact. energy: 1.338 local terms energy: -74.462555 where: bonds (distance) C4'-P energy: -15.163 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -9.216 tors. eta vs tors. theta energy: -19.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -265.890470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.890470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.890470 (E_RNA) where: Base-Base interactions energy: -187.957 where: short stacking energy: -76.541 Base-Backbone interact. energy: -0.032 local terms energy: -77.901389 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -7.265 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: 2 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -261.005977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.005977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.005977 (E_RNA) where: Base-Base interactions energy: -200.978 where: short stacking energy: -71.915 Base-Backbone interact. energy: -0.143 local terms energy: -59.885156 where: bonds (distance) C4'-P energy: -10.653 bonds (distance) P-C4' energy: -11.496 flat angles C4'-P-C4' energy: -13.823 flat angles P-C4'-P energy: -6.684 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: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -244.706176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.706176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.706176 (E_RNA) where: Base-Base interactions energy: -174.253 where: short stacking energy: -73.731 Base-Backbone interact. energy: -0.222 local terms energy: -70.230595 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -13.028 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -17.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -137.581227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.581227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.581227 (E_RNA) where: Base-Base interactions energy: -87.520 where: short stacking energy: -40.738 Base-Backbone interact. energy: -0.214 local terms energy: -49.846808 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -11.008 flat angles C4'-P-C4' energy: -12.237 flat angles P-C4'-P energy: -8.301 tors. eta vs tors. theta energy: -4.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -110.088288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.088288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.088288 (E_RNA) where: Base-Base interactions energy: -66.071 where: short stacking energy: -20.876 Base-Backbone interact. energy: -0.697 local terms energy: -43.320485 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -8.938 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: 4.173 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: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -70.910641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.910641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.910641 (E_RNA) where: Base-Base interactions energy: -28.597 where: short stacking energy: -23.974 Base-Backbone interact. energy: -0.200 local terms energy: -42.113432 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -4.430 flat angles P-C4'-P energy: -5.040 tors. eta vs tors. theta energy: -2.063 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: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -123.262889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.262889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.262889 (E_RNA) where: Base-Base interactions energy: -68.657 where: short stacking energy: -31.982 Base-Backbone interact. energy: -0.347 local terms energy: -54.258776 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -13.815 flat angles C4'-P-C4' energy: -13.630 flat angles P-C4'-P energy: -9.628 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: 1, replica: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -273.445147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.445147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.445147 (E_RNA) where: Base-Base interactions energy: -205.034 where: short stacking energy: -72.608 Base-Backbone interact. energy: -0.065 local terms energy: -68.345708 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -9.770 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -5.345 tors. eta vs tors. theta energy: -20.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -256.686961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.686961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.686961 (E_RNA) where: Base-Base interactions energy: -179.671 where: short stacking energy: -77.414 Base-Backbone interact. energy: -0.076 local terms energy: -76.939921 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -10.729 tors. eta vs tors. theta energy: -20.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -256.473983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.473983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.473983 (E_RNA) where: Base-Base interactions energy: -179.120 where: short stacking energy: -69.612 Base-Backbone interact. energy: -0.097 local terms energy: -77.256458 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -12.607 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -18.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -264.636977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.636977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.636977 (E_RNA) where: Base-Base interactions energy: -198.407 where: short stacking energy: -71.987 Base-Backbone interact. energy: -0.042 local terms energy: -66.187283 where: bonds (distance) C4'-P energy: -12.059 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -15.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -248.055050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.055050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.055050 (E_RNA) where: Base-Base interactions energy: -172.414 where: short stacking energy: -76.019 Base-Backbone interact. energy: -0.001 local terms energy: -75.639264 where: bonds (distance) C4'-P energy: -12.042 bonds (distance) P-C4' energy: -15.862 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -10.671 tors. eta vs tors. theta energy: -21.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -239.224467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.224467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.224467 (E_RNA) where: Base-Base interactions energy: -180.690 where: short stacking energy: -61.680 Base-Backbone interact. energy: -0.208 local terms energy: -58.326484 where: bonds (distance) C4'-P energy: -13.031 bonds (distance) P-C4' energy: -11.366 flat angles C4'-P-C4' energy: -9.662 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -14.664 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: 7, replica: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -155.151748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.151748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.151748 (E_RNA) where: Base-Base interactions energy: -98.489 where: short stacking energy: -47.901 Base-Backbone interact. energy: -0.145 local terms energy: -56.518031 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -8.578 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -8.005 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: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -84.401694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.401694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.401694 (E_RNA) where: Base-Base interactions energy: -34.437 where: short stacking energy: -20.688 Base-Backbone interact. energy: -0.650 local terms energy: -49.314401 where: bonds (distance) C4'-P energy: -11.971 bonds (distance) P-C4' energy: -12.949 flat angles C4'-P-C4' energy: -13.346 flat angles P-C4'-P energy: -8.405 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: 9, replica: 4 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -119.614679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.614679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.614679 (E_RNA) where: Base-Base interactions energy: -64.435 where: short stacking energy: -33.844 Base-Backbone interact. energy: -0.899 local terms energy: -54.279885 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -14.677 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -6.398 tors. eta vs tors. theta energy: -2.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -75.160817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.160817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.160817 (E_RNA) where: Base-Base interactions energy: -32.463 where: short stacking energy: -23.414 Base-Backbone interact. energy: 0.428 local terms energy: -43.125437 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -12.356 flat angles C4'-P-C4' energy: -8.449 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: -1.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -270.409614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.409614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.409614 (E_RNA) where: Base-Base interactions energy: -187.697 where: short stacking energy: -77.660 Base-Backbone interact. energy: -0.001 local terms energy: -82.711344 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -10.222 tors. eta vs tors. theta energy: -22.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -260.523348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.523348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.523348 (E_RNA) where: Base-Base interactions energy: -197.912 where: short stacking energy: -66.940 Base-Backbone interact. energy: -0.095 local terms energy: -62.516222 where: bonds (distance) C4'-P energy: -10.360 bonds (distance) P-C4' energy: -13.942 flat angles C4'-P-C4' energy: -14.340 flat angles P-C4'-P energy: -7.606 tors. eta vs tors. theta energy: -16.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -267.669544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.669544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.669544 (E_RNA) where: Base-Base interactions energy: -196.353 where: short stacking energy: -68.727 Base-Backbone interact. energy: -0.102 local terms energy: -71.214308 where: bonds (distance) C4'-P energy: -9.772 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -19.216 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: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -251.425829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.425829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.425829 (E_RNA) where: Base-Base interactions energy: -175.406 where: short stacking energy: -74.439 Base-Backbone interact. energy: -0.044 local terms energy: -75.975650 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -7.687 tors. eta vs tors. theta energy: -21.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -249.828503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.828503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.828503 (E_RNA) where: Base-Base interactions energy: -177.461 where: short stacking energy: -72.233 Base-Backbone interact. energy: -0.002 local terms energy: -72.365342 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -14.180 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -17.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -239.678203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.678203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.678203 (E_RNA) where: Base-Base interactions energy: -170.866 where: short stacking energy: -66.174 Base-Backbone interact. energy: -0.687 local terms energy: -68.125270 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -10.746 flat angles P-C4'-P energy: -11.794 tors. eta vs tors. theta energy: -17.051 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: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -180.556271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.556271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.556271 (E_RNA) where: Base-Base interactions energy: -119.985 where: short stacking energy: -54.521 Base-Backbone interact. energy: -0.045 local terms energy: -60.526674 where: bonds (distance) C4'-P energy: -10.136 bonds (distance) P-C4' energy: -10.770 flat angles C4'-P-C4' energy: -15.128 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -14.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -80.520211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.520211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.520211 (E_RNA) where: Base-Base interactions energy: -25.298 where: short stacking energy: -25.298 Base-Backbone interact. energy: 2.220 local terms energy: -57.441964 where: bonds (distance) C4'-P energy: -12.417 bonds (distance) P-C4' energy: -14.565 flat angles C4'-P-C4' energy: -14.039 flat angles P-C4'-P energy: -9.526 tors. eta vs tors. theta energy: -6.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -129.984578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.984578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.984578 (E_RNA) where: Base-Base interactions energy: -70.238 where: short stacking energy: -35.429 Base-Backbone interact. energy: -0.110 local terms energy: -59.635726 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -12.592 flat angles P-C4'-P energy: -8.614 tors. eta vs tors. theta energy: -7.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -70.867380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.867380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.867380 (E_RNA) where: Base-Base interactions energy: -36.342 where: short stacking energy: -14.929 Base-Backbone interact. energy: -0.809 local terms energy: -33.716391 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -7.769 flat angles C4'-P-C4' energy: -12.027 flat angles P-C4'-P energy: -3.485 tors. eta vs tors. theta energy: 2.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -259.373324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.373324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.373324 (E_RNA) where: Base-Base interactions energy: -181.828 where: short stacking energy: -69.513 Base-Backbone interact. energy: -0.092 local terms energy: -77.453217 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -17.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -265.805446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.805446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.805446 (E_RNA) where: Base-Base interactions energy: -194.800 where: short stacking energy: -65.636 Base-Backbone interact. energy: -0.221 local terms energy: -70.784012 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -8.644 tors. eta vs tors. theta energy: -17.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -253.875839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.875839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.875839 (E_RNA) where: Base-Base interactions energy: -181.145 where: short stacking energy: -64.509 Base-Backbone interact. energy: -0.577 local terms energy: -72.153839 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -13.370 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -9.220 tors. eta vs tors. theta energy: -16.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -249.806002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.806002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.806002 (E_RNA) where: Base-Base interactions energy: -174.051 where: short stacking energy: -78.741 Base-Backbone interact. energy: -0.046 local terms energy: -75.708477 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -20.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -253.514266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.514266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.514266 (E_RNA) where: Base-Base interactions energy: -178.434 where: short stacking energy: -72.061 Base-Backbone interact. energy: -0.157 local terms energy: -74.923113 where: bonds (distance) C4'-P energy: -12.003 bonds (distance) P-C4' energy: -14.026 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -19.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -246.575206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.575206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.575206 (E_RNA) where: Base-Base interactions energy: -178.992 where: short stacking energy: -66.398 Base-Backbone interact. energy: -0.185 local terms energy: -67.397797 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -14.266 flat angles P-C4'-P energy: -6.011 tors. eta vs tors. theta energy: -17.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -173.203310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.203310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.203310 (E_RNA) where: Base-Base interactions energy: -108.814 where: short stacking energy: -47.588 Base-Backbone interact. energy: -0.382 local terms energy: -64.007745 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -5.285 tors. eta vs tors. theta energy: -11.605 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: 4 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -144.320973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.320973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.320973 (E_RNA) where: Base-Base interactions energy: -80.370 where: short stacking energy: -40.598 Base-Backbone interact. energy: -0.127 local terms energy: -63.823454 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -12.992 flat angles C4'-P-C4' energy: -12.803 flat angles P-C4'-P energy: -8.271 tors. eta vs tors. theta energy: -13.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -116.865144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.865144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.865144 (E_RNA) where: Base-Base interactions energy: -77.852 where: short stacking energy: -35.893 Base-Backbone interact. energy: -0.284 local terms energy: -38.729285 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -9.990 flat angles C4'-P-C4' energy: -11.235 flat angles P-C4'-P energy: -1.497 tors. eta vs tors. theta energy: -2.840 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: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -72.782969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.782969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.782969 (E_RNA) where: Base-Base interactions energy: -27.576 where: short stacking energy: -27.576 Base-Backbone interact. energy: -0.019 local terms energy: -45.187409 where: bonds (distance) C4'-P energy: -11.200 bonds (distance) P-C4' energy: -14.115 flat angles C4'-P-C4' energy: -8.395 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -3.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -262.634688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.634688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.634688 (E_RNA) where: Base-Base interactions energy: -185.689 where: short stacking energy: -72.056 Base-Backbone interact. energy: -0.099 local terms energy: -76.846832 where: bonds (distance) C4'-P energy: -14.843 bonds (distance) P-C4' energy: -15.286 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -14.761 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: 2, replica: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -257.256984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.256984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.256984 (E_RNA) where: Base-Base interactions energy: -186.367 where: short stacking energy: -71.552 Base-Backbone interact. energy: -0.100 local terms energy: -70.790141 where: bonds (distance) C4'-P energy: -11.271 bonds (distance) P-C4' energy: -11.900 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -21.705 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: 1 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -260.606710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.606710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.606710 (E_RNA) where: Base-Base interactions energy: -182.113 where: short stacking energy: -75.090 Base-Backbone interact. energy: -0.020 local terms energy: -78.474108 where: bonds (distance) C4'-P energy: -12.286 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -9.737 tors. eta vs tors. theta energy: -22.829 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: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -257.658229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.658229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.658229 (E_RNA) where: Base-Base interactions energy: -190.484 where: short stacking energy: -66.040 Base-Backbone interact. energy: -0.187 local terms energy: -66.987959 where: bonds (distance) C4'-P energy: -8.833 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -15.347 flat angles P-C4'-P energy: -8.509 tors. eta vs tors. theta energy: -17.317 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: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -250.329427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.329427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.329427 (E_RNA) where: Base-Base interactions energy: -176.386 where: short stacking energy: -69.147 Base-Backbone interact. energy: -0.056 local terms energy: -73.887992 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -19.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -240.703803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.703803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.703803 (E_RNA) where: Base-Base interactions energy: -174.142 where: short stacking energy: -68.238 Base-Backbone interact. energy: -0.194 local terms energy: -66.367089 where: bonds (distance) C4'-P energy: -9.739 bonds (distance) P-C4' energy: -13.452 flat angles C4'-P-C4' energy: -14.139 flat angles P-C4'-P energy: -9.625 tors. eta vs tors. theta energy: -19.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -182.848990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.848990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.848990 (E_RNA) where: Base-Base interactions energy: -122.547 where: short stacking energy: -55.055 Base-Backbone interact. energy: -0.053 local terms energy: -60.249263 where: bonds (distance) C4'-P energy: -11.582 bonds (distance) P-C4' energy: -13.470 flat angles C4'-P-C4' energy: -14.720 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -11.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -134.987603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.987603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.987603 (E_RNA) where: Base-Base interactions energy: -81.008 where: short stacking energy: -39.670 Base-Backbone interact. energy: -0.812 local terms energy: -53.167070 where: bonds (distance) C4'-P energy: -7.494 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -6.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -83.793267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.793267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.793267 (E_RNA) where: Base-Base interactions energy: -36.911 where: short stacking energy: -27.712 Base-Backbone interact. energy: -0.132 local terms energy: -46.749821 where: bonds (distance) C4'-P energy: -8.075 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -12.239 flat angles P-C4'-P energy: -5.202 tors. eta vs tors. theta energy: -4.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -103.041254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.041254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.041254 (E_RNA) where: Base-Base interactions energy: -52.563 where: short stacking energy: -26.878 Base-Backbone interact. energy: -0.386 local terms energy: -50.092327 where: bonds (distance) C4'-P energy: -13.286 bonds (distance) P-C4' energy: -13.759 flat angles C4'-P-C4' energy: -11.457 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: 0.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -271.455891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.455891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.455891 (E_RNA) where: Base-Base interactions energy: -204.810 where: short stacking energy: -74.026 Base-Backbone interact. energy: -0.121 local terms energy: -66.524478 where: bonds (distance) C4'-P energy: -13.680 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -6.057 tors. eta vs tors. theta energy: -16.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -272.454382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.454382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.454382 (E_RNA) where: Base-Base interactions energy: -198.029 where: short stacking energy: -77.284 Base-Backbone interact. energy: -0.044 local terms energy: -74.381419 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -13.035 flat angles C4'-P-C4' energy: -14.672 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: -21.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -254.832736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.832736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.832736 (E_RNA) where: Base-Base interactions energy: -176.616 where: short stacking energy: -76.035 Base-Backbone interact. energy: -0.235 local terms energy: -77.980867 where: bonds (distance) C4'-P energy: -15.642 bonds (distance) P-C4' energy: -14.421 flat angles C4'-P-C4' energy: -11.786 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -23.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -259.103018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.103018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.103018 (E_RNA) where: Base-Base interactions energy: -180.592 where: short stacking energy: -72.608 Base-Backbone interact. energy: -0.185 local terms energy: -78.325647 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -20.959 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: 10 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -249.939112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.939112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.939112 (E_RNA) where: Base-Base interactions energy: -176.325 where: short stacking energy: -72.740 Base-Backbone interact. energy: -0.138 local terms energy: -73.475527 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -20.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -257.263686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.263686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.263686 (E_RNA) where: Base-Base interactions energy: -182.000 where: short stacking energy: -76.938 Base-Backbone interact. energy: -0.081 local terms energy: -75.182392 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -15.039 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -19.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -150.342147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.342147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.342147 (E_RNA) where: Base-Base interactions energy: -90.496 where: short stacking energy: -49.742 Base-Backbone interact. energy: -0.046 local terms energy: -59.799937 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -15.030 flat angles C4'-P-C4' energy: -14.648 flat angles P-C4'-P energy: -7.523 tors. eta vs tors. theta energy: -9.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -89.942859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.942859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.942859 (E_RNA) where: Base-Base interactions energy: -42.096 where: short stacking energy: -28.253 Base-Backbone interact. energy: -0.371 local terms energy: -47.476423 where: bonds (distance) C4'-P energy: -10.303 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -13.331 flat angles P-C4'-P energy: -6.546 tors. eta vs tors. theta energy: -0.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -119.973766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.973766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.973766 (E_RNA) where: Base-Base interactions energy: -78.756 where: short stacking energy: -38.427 Base-Backbone interact. energy: -0.026 local terms energy: -41.192082 where: bonds (distance) C4'-P energy: -2.383 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -5.196 tors. eta vs tors. theta energy: -2.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -84.666181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.666181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.666181 (E_RNA) where: Base-Base interactions energy: -34.066 where: short stacking energy: -28.640 Base-Backbone interact. energy: -0.105 local terms energy: -50.495657 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -14.160 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -4.960 tors. eta vs tors. theta energy: -2.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -273.402160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.402160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.402160 (E_RNA) where: Base-Base interactions energy: -196.862 where: short stacking energy: -75.346 Base-Backbone interact. energy: -0.003 local terms energy: -76.536967 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -8.320 tors. eta vs tors. theta energy: -21.888 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: 2 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -270.159749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.159749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.159749 (E_RNA) where: Base-Base interactions energy: -199.401 where: short stacking energy: -74.497 Base-Backbone interact. energy: -0.036 local terms energy: -70.722422 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -13.586 flat angles P-C4'-P energy: -5.092 tors. eta vs tors. theta energy: -18.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -254.107800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.107800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.107800 (E_RNA) where: Base-Base interactions energy: -173.357 where: short stacking energy: -73.021 Base-Backbone interact. energy: -0.210 local terms energy: -80.540796 where: bonds (distance) C4'-P energy: -13.050 bonds (distance) P-C4' energy: -15.320 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -20.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -257.103328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.103328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.103328 (E_RNA) where: Base-Base interactions energy: -181.660 where: short stacking energy: -74.732 Base-Backbone interact. energy: 0.561 local terms energy: -76.004108 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -14.458 flat angles C4'-P-C4' energy: -14.265 flat angles P-C4'-P energy: -11.111 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: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -249.637798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.637798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.637798 (E_RNA) where: Base-Base interactions energy: -174.187 where: short stacking energy: -74.466 Base-Backbone interact. energy: -0.021 local terms energy: -75.429399 where: bonds (distance) C4'-P energy: -15.221 bonds (distance) P-C4' energy: -15.645 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -9.987 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: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -245.439378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.439378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.439378 (E_RNA) where: Base-Base interactions energy: -176.178 where: short stacking energy: -73.371 Base-Backbone interact. energy: -0.196 local terms energy: -69.065480 where: bonds (distance) C4'-P energy: -9.080 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -12.517 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -18.355 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: 7, replica: 7 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -142.200217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.200217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.200217 (E_RNA) where: Base-Base interactions energy: -81.523 where: short stacking energy: -43.714 Base-Backbone interact. energy: -0.267 local terms energy: -60.410211 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -13.914 flat angles C4'-P-C4' energy: -13.335 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -8.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -102.147068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.147068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.147068 (E_RNA) where: Base-Base interactions energy: -57.088 where: short stacking energy: -32.740 Base-Backbone interact. energy: -0.170 local terms energy: -44.888875 where: bonds (distance) C4'-P energy: -10.940 bonds (distance) P-C4' energy: -13.719 flat angles C4'-P-C4' energy: -10.803 flat angles P-C4'-P energy: -6.379 tors. eta vs tors. theta energy: -3.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -84.973095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.973095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.973095 (E_RNA) where: Base-Base interactions energy: -30.132 where: short stacking energy: -28.443 Base-Backbone interact. energy: -0.292 local terms energy: -54.549841 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -13.191 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -5.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -79.560549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.560549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.560549 (E_RNA) where: Base-Base interactions energy: -32.111 where: short stacking energy: -24.888 Base-Backbone interact. energy: -0.084 local terms energy: -47.365956 where: bonds (distance) C4'-P energy: -12.398 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -6.955 flat angles P-C4'-P energy: -7.926 tors. eta vs tors. theta energy: -2.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -274.830464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.830464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.830464 (E_RNA) where: Base-Base interactions energy: -197.590 where: short stacking energy: -82.302 Base-Backbone interact. energy: -0.002 local terms energy: -77.237834 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -4.871 tors. eta vs tors. theta energy: -23.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -261.216872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.216872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.216872 (E_RNA) where: Base-Base interactions energy: -190.597 where: short stacking energy: -80.128 Base-Backbone interact. energy: -0.201 local terms energy: -70.418564 where: bonds (distance) C4'-P energy: -14.960 bonds (distance) P-C4' energy: -11.182 flat angles C4'-P-C4' energy: -13.901 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: -21.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -264.444230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.444230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.444230 (E_RNA) where: Base-Base interactions energy: -199.268 where: short stacking energy: -72.458 Base-Backbone interact. energy: -0.080 local terms energy: -65.096186 where: bonds (distance) C4'-P energy: -11.315 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -6.532 tors. eta vs tors. theta energy: -15.558 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: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -252.370507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.370507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.370507 (E_RNA) where: Base-Base interactions energy: -182.026 where: short stacking energy: -63.701 Base-Backbone interact. energy: -0.185 local terms energy: -70.159955 where: bonds (distance) C4'-P energy: -11.863 bonds (distance) P-C4' energy: -12.145 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -17.840 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: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -250.999136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.999136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.999136 (E_RNA) where: Base-Base interactions energy: -179.022 where: short stacking energy: -73.921 Base-Backbone interact. energy: -0.067 local terms energy: -71.909796 where: bonds (distance) C4'-P energy: -12.696 bonds (distance) P-C4' energy: -10.650 flat angles C4'-P-C4' energy: -16.245 flat angles P-C4'-P energy: -11.259 tors. eta vs tors. theta energy: -21.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -246.309207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.309207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.309207 (E_RNA) where: Base-Base interactions energy: -181.699 where: short stacking energy: -65.409 Base-Backbone interact. energy: -0.154 local terms energy: -64.456556 where: bonds (distance) C4'-P energy: -12.489 bonds (distance) P-C4' energy: -10.060 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -16.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -148.562452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.562452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.562452 (E_RNA) where: Base-Base interactions energy: -90.360 where: short stacking energy: -44.176 Base-Backbone interact. energy: -0.248 local terms energy: -57.954402 where: bonds (distance) C4'-P energy: -9.386 bonds (distance) P-C4' energy: -12.854 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -8.499 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: 9 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -113.142115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.142115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.142115 (E_RNA) where: Base-Base interactions energy: -67.629 where: short stacking energy: -38.578 Base-Backbone interact. energy: -0.706 local terms energy: -44.807208 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -11.042 flat angles C4'-P-C4' energy: -11.983 flat angles P-C4'-P energy: -4.489 tors. eta vs tors. theta energy: -5.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -91.020444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.020444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.020444 (E_RNA) where: Base-Base interactions energy: -39.911 where: short stacking energy: -21.869 Base-Backbone interact. energy: -0.015 local terms energy: -51.093794 where: bonds (distance) C4'-P energy: -7.218 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -6.776 tors. eta vs tors. theta energy: -3.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -79.605150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.605150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.605150 (E_RNA) where: Base-Base interactions energy: -39.908 where: short stacking energy: -22.691 Base-Backbone interact. energy: -0.186 local terms energy: -39.511299 where: bonds (distance) C4'-P energy: -7.433 bonds (distance) P-C4' energy: -11.464 flat angles C4'-P-C4' energy: -11.424 flat angles P-C4'-P energy: -8.923 tors. eta vs tors. theta energy: -0.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -259.204470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.204470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.204470 (E_RNA) where: Base-Base interactions energy: -176.962 where: short stacking energy: -71.164 Base-Backbone interact. energy: -0.164 local terms energy: -82.078769 where: bonds (distance) C4'-P energy: -15.240 bonds (distance) P-C4' energy: -17.427 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -10.961 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: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -274.356203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.356203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.356203 (E_RNA) where: Base-Base interactions energy: -199.513 where: short stacking energy: -79.545 Base-Backbone interact. energy: -0.013 local terms energy: -74.830683 where: bonds (distance) C4'-P energy: -14.509 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -18.063 flat angles P-C4'-P energy: -5.043 tors. eta vs tors. theta energy: -19.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -257.894978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.894978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.894978 (E_RNA) where: Base-Base interactions energy: -185.585 where: short stacking energy: -65.776 Base-Backbone interact. energy: -0.076 local terms energy: -72.233424 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -16.548 flat angles C4'-P-C4' energy: -13.146 flat angles P-C4'-P energy: -10.355 tors. eta vs tors. theta energy: -16.636 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: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -246.753532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.753532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.753532 (E_RNA) where: Base-Base interactions energy: -169.532 where: short stacking energy: -65.935 Base-Backbone interact. energy: 0.077 local terms energy: -77.298537 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -18.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -249.344172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.344172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.344172 (E_RNA) where: Base-Base interactions energy: -184.571 where: short stacking energy: -62.577 Base-Backbone interact. energy: 1.456 local terms energy: -66.229966 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -13.048 flat angles C4'-P-C4' energy: -13.673 flat angles P-C4'-P energy: -7.343 tors. eta vs tors. theta energy: -15.895 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: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -249.835740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.835740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.835740 (E_RNA) where: Base-Base interactions energy: -173.835 where: short stacking energy: -71.130 Base-Backbone interact. energy: -0.007 local terms energy: -75.993758 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -14.628 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -18.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -145.509849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.509849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.509849 (E_RNA) where: Base-Base interactions energy: -82.609 where: short stacking energy: -43.973 Base-Backbone interact. energy: -1.300 local terms energy: -61.600525 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -15.907 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -7.258 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: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -103.040578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.040578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.040578 (E_RNA) where: Base-Base interactions energy: -51.506 where: short stacking energy: -30.754 Base-Backbone interact. energy: -0.145 local terms energy: -51.389183 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -14.480 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: 0.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -112.662422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.662422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.662422 (E_RNA) where: Base-Base interactions energy: -57.591 where: short stacking energy: -27.958 Base-Backbone interact. energy: -0.067 local terms energy: -55.004982 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -12.945 flat angles C4'-P-C4' energy: -12.427 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -1.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -93.615798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.615798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.615798 (E_RNA) where: Base-Base interactions energy: -45.937 where: short stacking energy: -29.270 Base-Backbone interact. energy: -0.168 local terms energy: -47.510538 where: bonds (distance) C4'-P energy: -12.016 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -12.020 flat angles P-C4'-P energy: -4.067 tors. eta vs tors. theta energy: -3.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -267.063832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.063832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.063832 (E_RNA) where: Base-Base interactions energy: -191.917 where: short stacking energy: -71.868 Base-Backbone interact. energy: -0.030 local terms energy: -75.116655 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -20.280 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: 149 Temperature: 0.950000 Total energy: -252.882866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.882866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.882866 (E_RNA) where: Base-Base interactions energy: -176.624 where: short stacking energy: -62.325 Base-Backbone interact. energy: -0.098 local terms energy: -76.160583 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -15.658 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: 3, replica: 1 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -255.765073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.765073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.765073 (E_RNA) where: Base-Base interactions energy: -181.553 where: short stacking energy: -65.844 Base-Backbone interact. energy: 0.678 local terms energy: -74.890365 where: bonds (distance) C4'-P energy: -12.662 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -16.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -251.104241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.104241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.104241 (E_RNA) where: Base-Base interactions energy: -184.359 where: short stacking energy: -72.439 Base-Backbone interact. energy: -0.012 local terms energy: -66.733307 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -11.133 flat angles C4'-P-C4' energy: -14.542 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -17.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -248.649751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.649751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.649751 (E_RNA) where: Base-Base interactions energy: -177.080 where: short stacking energy: -66.778 Base-Backbone interact. energy: -1.116 local terms energy: -70.453515 where: bonds (distance) C4'-P energy: -11.520 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -15.909 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -17.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -242.394933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.394933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.394933 (E_RNA) where: Base-Base interactions energy: -168.298 where: short stacking energy: -66.380 Base-Backbone interact. energy: -0.020 local terms energy: -74.076980 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -13.425 flat angles P-C4'-P energy: -11.042 tors. eta vs tors. theta energy: -18.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -146.140907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.140907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.140907 (E_RNA) where: Base-Base interactions energy: -80.706 where: short stacking energy: -43.670 Base-Backbone interact. energy: -0.757 local terms energy: -64.677192 where: bonds (distance) C4'-P energy: -12.684 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -10.911 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -13.591 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: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -138.893144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.893144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.893144 (E_RNA) where: Base-Base interactions energy: -86.467 where: short stacking energy: -39.304 Base-Backbone interact. energy: -0.020 local terms energy: -52.406586 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -12.781 flat angles P-C4'-P energy: -5.368 tors. eta vs tors. theta energy: -3.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -87.646244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.646244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.646244 (E_RNA) where: Base-Base interactions energy: -32.195 where: short stacking energy: -32.195 Base-Backbone interact. energy: 0.784 local terms energy: -56.235177 where: bonds (distance) C4'-P energy: -11.193 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -14.059 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -2.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -73.299988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.299988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.299988 (E_RNA) where: Base-Base interactions energy: -27.825 where: short stacking energy: -12.185 Base-Backbone interact. energy: -1.406 local terms energy: -44.069655 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -11.149 flat angles C4'-P-C4' energy: -6.434 flat angles P-C4'-P energy: -10.853 tors. eta vs tors. theta energy: -0.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -262.479440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.479440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.479440 (E_RNA) where: Base-Base interactions energy: -186.483 where: short stacking energy: -70.748 Base-Backbone interact. energy: -0.562 local terms energy: -75.435068 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -14.276 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -15.581 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: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -260.973112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.973112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.973112 (E_RNA) where: Base-Base interactions energy: -184.298 where: short stacking energy: -76.465 Base-Backbone interact. energy: -0.001 local terms energy: -76.673649 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -12.786 flat angles C4'-P-C4' energy: -14.368 flat angles P-C4'-P energy: -11.540 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: 3, replica: 3 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -259.859487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.859487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.859487 (E_RNA) where: Base-Base interactions energy: -180.501 where: short stacking energy: -72.071 Base-Backbone interact. energy: -0.614 local terms energy: -78.745205 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -16.022 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -21.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -261.054759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.054759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.054759 (E_RNA) where: Base-Base interactions energy: -201.042 where: short stacking energy: -69.556 Base-Backbone interact. energy: -0.335 local terms energy: -59.677978 where: bonds (distance) C4'-P energy: -13.204 bonds (distance) P-C4' energy: -8.575 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -2.738 tors. eta vs tors. theta energy: -19.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -245.896547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.896547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.896547 (E_RNA) where: Base-Base interactions energy: -171.263 where: short stacking energy: -62.125 Base-Backbone interact. energy: -0.014 local terms energy: -74.619229 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -16.811 flat angles C4'-P-C4' energy: -15.516 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -15.771 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: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -248.055093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.055093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.055093 (E_RNA) where: Base-Base interactions energy: -176.838 where: short stacking energy: -69.735 Base-Backbone interact. energy: -0.096 local terms energy: -71.120268 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -13.842 flat angles P-C4'-P energy: -9.920 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: 7, replica: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -150.843329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.843329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.843329 (E_RNA) where: Base-Base interactions energy: -93.321 where: short stacking energy: -39.398 Base-Backbone interact. energy: -0.525 local terms energy: -56.997619 where: bonds (distance) C4'-P energy: -13.200 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -14.760 flat angles P-C4'-P energy: -3.996 tors. eta vs tors. theta energy: -8.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -137.145511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.145511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.145511 (E_RNA) where: Base-Base interactions energy: -83.281 where: short stacking energy: -39.333 Base-Backbone interact. energy: 0.040 local terms energy: -53.904072 where: bonds (distance) C4'-P energy: -11.754 bonds (distance) P-C4' energy: -13.838 flat angles C4'-P-C4' energy: -15.140 flat angles P-C4'-P energy: -6.937 tors. eta vs tors. theta energy: -6.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -92.081236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.081236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.081236 (E_RNA) where: Base-Base interactions energy: -36.665 where: short stacking energy: -27.712 Base-Backbone interact. energy: -0.213 local terms energy: -55.203576 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -12.539 flat angles C4'-P-C4' energy: -14.071 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -4.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -78.599250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.599250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.599250 (E_RNA) where: Base-Base interactions energy: -27.919 where: short stacking energy: -21.737 Base-Backbone interact. energy: -0.476 local terms energy: -50.203856 where: bonds (distance) C4'-P energy: -11.955 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -15.397 flat angles P-C4'-P energy: -5.473 tors. eta vs tors. theta energy: -1.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -260.738076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.738076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.738076 (E_RNA) where: Base-Base interactions energy: -191.974 where: short stacking energy: -69.006 Base-Backbone interact. energy: -0.643 local terms energy: -68.121765 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -15.034 flat angles P-C4'-P energy: -5.208 tors. eta vs tors. theta energy: -15.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -262.528841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.528841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.528841 (E_RNA) where: Base-Base interactions energy: -180.978 where: short stacking energy: -70.090 Base-Backbone interact. energy: -0.222 local terms energy: -81.328647 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -13.971 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -10.516 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: 3, replica: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -259.075921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.075921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.075921 (E_RNA) where: Base-Base interactions energy: -184.465 where: short stacking energy: -77.767 Base-Backbone interact. energy: -0.239 local terms energy: -74.372292 where: bonds (distance) C4'-P energy: -11.283 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -19.819 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: 151 Temperature: 1.050000 Total energy: -262.833618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.833618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.833618 (E_RNA) where: Base-Base interactions energy: -184.070 where: short stacking energy: -75.095 Base-Backbone interact. energy: -0.047 local terms energy: -78.717236 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -17.338 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -22.176 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: 151 Temperature: 1.100000 Total energy: -247.939873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.939873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.939873 (E_RNA) where: Base-Base interactions energy: -170.459 where: short stacking energy: -76.712 Base-Backbone interact. energy: -0.085 local terms energy: -77.396151 where: bonds (distance) C4'-P energy: -11.117 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -23.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -246.110119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.110119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.110119 (E_RNA) where: Base-Base interactions energy: -172.470 where: short stacking energy: -67.867 Base-Backbone interact. energy: -0.649 local terms energy: -72.990737 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -16.203 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -16.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -143.759084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.759084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.759084 (E_RNA) where: Base-Base interactions energy: -86.495 where: short stacking energy: -36.120 Base-Backbone interact. energy: -0.439 local terms energy: -56.825367 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -1.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -116.098235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.098235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.098235 (E_RNA) where: Base-Base interactions energy: -69.056 where: short stacking energy: -36.916 Base-Backbone interact. energy: 1.974 local terms energy: -49.016498 where: bonds (distance) C4'-P energy: -8.141 bonds (distance) P-C4' energy: -9.777 flat angles C4'-P-C4' energy: -13.039 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -8.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -147.051729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.051729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.051729 (E_RNA) where: Base-Base interactions energy: -88.741 where: short stacking energy: -39.386 Base-Backbone interact. energy: -1.659 local terms energy: -56.651969 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -10.211 flat angles P-C4'-P energy: -7.663 tors. eta vs tors. theta energy: -5.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -78.115311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.115311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.115311 (E_RNA) where: Base-Base interactions energy: -37.256 where: short stacking energy: -33.036 Base-Backbone interact. energy: -0.135 local terms energy: -40.724142 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -7.600 flat angles C4'-P-C4' energy: -6.348 flat angles P-C4'-P energy: -9.633 tors. eta vs tors. theta energy: -1.442 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: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -267.985999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.985999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.985999 (E_RNA) where: Base-Base interactions energy: -185.971 where: short stacking energy: -77.768 Base-Backbone interact. energy: -0.009 local terms energy: -82.006043 where: bonds (distance) C4'-P energy: -12.346 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -17.406 flat angles P-C4'-P energy: -15.006 tors. eta vs tors. theta energy: -21.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -260.207500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.207500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.207500 (E_RNA) where: Base-Base interactions energy: -185.216 where: short stacking energy: -67.737 Base-Backbone interact. energy: -0.206 local terms energy: -74.785435 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -15.742 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -15.613 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: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -251.940343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.940343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.940343 (E_RNA) where: Base-Base interactions energy: -176.120 where: short stacking energy: -71.835 Base-Backbone interact. energy: -0.024 local terms energy: -75.796951 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -13.990 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -20.823 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: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -259.647147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.647147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.647147 (E_RNA) where: Base-Base interactions energy: -183.564 where: short stacking energy: -75.705 Base-Backbone interact. energy: -0.255 local terms energy: -75.828085 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -13.957 flat angles C4'-P-C4' energy: -11.665 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -22.008 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: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -242.645309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.645309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.645309 (E_RNA) where: Base-Base interactions energy: -167.421 where: short stacking energy: -62.403 Base-Backbone interact. energy: -0.214 local terms energy: -75.010169 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -14.799 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -18.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -241.540732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.540732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.540732 (E_RNA) where: Base-Base interactions energy: -169.186 where: short stacking energy: -67.650 Base-Backbone interact. energy: -0.062 local terms energy: -72.292271 where: bonds (distance) C4'-P energy: -11.572 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -15.571 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -20.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -112.278510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.278510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.278510 (E_RNA) where: Base-Base interactions energy: -58.275 where: short stacking energy: -32.842 Base-Backbone interact. energy: -0.275 local terms energy: -53.728673 where: bonds (distance) C4'-P energy: -9.118 bonds (distance) P-C4' energy: -11.696 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -9.083 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: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -93.298083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.298083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.298083 (E_RNA) where: Base-Base interactions energy: -36.604 where: short stacking energy: -29.850 Base-Backbone interact. energy: -0.181 local terms energy: -56.513276 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -14.480 flat angles P-C4'-P energy: -8.933 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: 9, replica: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -129.503929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.503929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.503929 (E_RNA) where: Base-Base interactions energy: -83.270 where: short stacking energy: -39.322 Base-Backbone interact. energy: 0.033 local terms energy: -46.266737 where: bonds (distance) C4'-P energy: -14.718 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -11.079 flat angles P-C4'-P energy: -5.313 tors. eta vs tors. theta energy: -1.391 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: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -126.440586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.440586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.440586 (E_RNA) where: Base-Base interactions energy: -74.656 where: short stacking energy: -28.261 Base-Backbone interact. energy: -0.100 local terms energy: -51.684644 where: bonds (distance) C4'-P energy: -12.158 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -11.583 flat angles P-C4'-P energy: -8.363 tors. eta vs tors. theta energy: -3.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -270.367421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.367421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.367421 (E_RNA) where: Base-Base interactions energy: -199.786 where: short stacking energy: -79.955 Base-Backbone interact. energy: -0.050 local terms energy: -70.531890 where: bonds (distance) C4'-P energy: -17.100 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -1.956 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: 2, replica: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -259.731892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.731892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.731892 (E_RNA) where: Base-Base interactions energy: -179.651 where: short stacking energy: -69.536 Base-Backbone interact. energy: -0.126 local terms energy: -79.954592 where: bonds (distance) C4'-P energy: -12.247 bonds (distance) P-C4' energy: -13.725 flat angles C4'-P-C4' energy: -17.244 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -22.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -259.532230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.532230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.532230 (E_RNA) where: Base-Base interactions energy: -190.020 where: short stacking energy: -67.685 Base-Backbone interact. energy: -0.283 local terms energy: -69.228536 where: bonds (distance) C4'-P energy: -12.614 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -17.560 flat angles P-C4'-P energy: -6.555 tors. eta vs tors. theta energy: -16.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -263.043721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.043721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.043721 (E_RNA) where: Base-Base interactions energy: -194.906 where: short stacking energy: -77.599 Base-Backbone interact. energy: -0.014 local terms energy: -68.123475 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -14.930 flat angles P-C4'-P energy: -3.320 tors. eta vs tors. theta energy: -20.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -248.179791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.179791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.179791 (E_RNA) where: Base-Base interactions energy: -180.097 where: short stacking energy: -76.877 Base-Backbone interact. energy: -0.002 local terms energy: -68.080027 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -11.085 flat angles C4'-P-C4' energy: -11.274 flat angles P-C4'-P energy: -12.082 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: 1 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -243.670731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.670731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.670731 (E_RNA) where: Base-Base interactions energy: -173.251 where: short stacking energy: -67.469 Base-Backbone interact. energy: -0.045 local terms energy: -70.374211 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -14.301 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -17.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -107.574541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.574541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.574541 (E_RNA) where: Base-Base interactions energy: -54.814 where: short stacking energy: -54.814 Base-Backbone interact. energy: 0.866 local terms energy: -53.627191 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -12.062 flat angles C4'-P-C4' energy: -10.761 flat angles P-C4'-P energy: -2.493 tors. eta vs tors. theta energy: -14.527 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: 153 Temperature: 1.250000 Total energy: -148.475269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.475269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.475269 (E_RNA) where: Base-Base interactions energy: -89.109 where: short stacking energy: -40.495 Base-Backbone interact. energy: -0.183 local terms energy: -59.182904 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -11.580 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -8.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -101.379757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.379757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.379757 (E_RNA) where: Base-Base interactions energy: -57.525 where: short stacking energy: -27.274 Base-Backbone interact. energy: 0.227 local terms energy: -44.081694 where: bonds (distance) C4'-P energy: -7.981 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -11.107 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: 2.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -134.035543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.035543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.035543 (E_RNA) where: Base-Base interactions energy: -85.020 where: short stacking energy: -45.430 Base-Backbone interact. energy: 0.263 local terms energy: -49.278454 where: bonds (distance) C4'-P energy: -12.665 bonds (distance) P-C4' energy: -14.273 flat angles C4'-P-C4' energy: -7.788 flat angles P-C4'-P energy: -6.950 tors. eta vs tors. theta energy: -7.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -259.959475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.959475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.959475 (E_RNA) where: Base-Base interactions energy: -186.465 where: short stacking energy: -73.639 Base-Backbone interact. energy: -0.027 local terms energy: -73.467201 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -12.679 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -20.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -265.361368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.361368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.361368 (E_RNA) where: Base-Base interactions energy: -188.568 where: short stacking energy: -74.340 Base-Backbone interact. energy: -0.110 local terms energy: -76.682696 where: bonds (distance) C4'-P energy: -14.865 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -21.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -258.324317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.324317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.324317 (E_RNA) where: Base-Base interactions energy: -180.900 where: short stacking energy: -76.678 Base-Backbone interact. energy: -0.115 local terms energy: -77.310059 where: bonds (distance) C4'-P energy: -12.882 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -12.354 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -23.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -258.797705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.797705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.797705 (E_RNA) where: Base-Base interactions energy: -197.187 where: short stacking energy: -65.055 Base-Backbone interact. energy: -0.064 local terms energy: -61.547007 where: bonds (distance) C4'-P energy: -14.944 bonds (distance) P-C4' energy: -9.595 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -7.196 tors. eta vs tors. theta energy: -14.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -250.559374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.559374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.559374 (E_RNA) where: Base-Base interactions energy: -177.799 where: short stacking energy: -73.801 Base-Backbone interact. energy: -0.065 local terms energy: -72.695781 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -14.004 flat angles P-C4'-P energy: -9.550 tors. eta vs tors. theta energy: -20.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -241.524742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.524742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.524742 (E_RNA) where: Base-Base interactions energy: -173.750 where: short stacking energy: -64.947 Base-Backbone interact. energy: -0.055 local terms energy: -67.719350 where: bonds (distance) C4'-P energy: -11.411 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -16.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -160.806000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.806000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.806000 (E_RNA) where: Base-Base interactions energy: -102.873 where: short stacking energy: -42.400 Base-Backbone interact. energy: -0.067 local terms energy: -57.866246 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -9.436 flat angles C4'-P-C4' energy: -12.635 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -10.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -82.355951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.355951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.355951 (E_RNA) where: Base-Base interactions energy: -30.286 where: short stacking energy: -30.286 Base-Backbone interact. energy: -0.132 local terms energy: -51.938329 where: bonds (distance) C4'-P energy: -8.754 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -10.281 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -5.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -147.440732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.440732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.440732 (E_RNA) where: Base-Base interactions energy: -94.442 where: short stacking energy: -51.304 Base-Backbone interact. energy: -0.297 local terms energy: -52.701499 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -12.306 flat angles C4'-P-C4' energy: -9.438 flat angles P-C4'-P energy: -7.072 tors. eta vs tors. theta energy: -10.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -103.303712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.303712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.303712 (E_RNA) where: Base-Base interactions energy: -57.328 where: short stacking energy: -28.115 Base-Backbone interact. energy: -0.645 local terms energy: -45.330647 where: bonds (distance) C4'-P energy: -8.624 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -11.306 flat angles P-C4'-P energy: -8.275 tors. eta vs tors. theta energy: -2.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -262.621572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.621572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.621572 (E_RNA) where: Base-Base interactions energy: -183.083 where: short stacking energy: -79.284 Base-Backbone interact. energy: -0.006 local terms energy: -79.533183 where: bonds (distance) C4'-P energy: -12.425 bonds (distance) P-C4' energy: -14.162 flat angles C4'-P-C4' energy: -17.030 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -22.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -267.775270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.775270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.775270 (E_RNA) where: Base-Base interactions energy: -187.312 where: short stacking energy: -73.726 Base-Backbone interact. energy: 0.153 local terms energy: -80.616804 where: bonds (distance) C4'-P energy: -11.741 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -22.644 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: 5 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -262.023328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.023328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.023328 (E_RNA) where: Base-Base interactions energy: -181.484 where: short stacking energy: -75.059 Base-Backbone interact. energy: 0.145 local terms energy: -80.683947 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -14.836 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -20.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -255.297352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.297352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.297352 (E_RNA) where: Base-Base interactions energy: -181.659 where: short stacking energy: -74.434 Base-Backbone interact. energy: -0.068 local terms energy: -73.570526 where: bonds (distance) C4'-P energy: -14.764 bonds (distance) P-C4' energy: -13.077 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -17.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -249.706149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.706149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.706149 (E_RNA) where: Base-Base interactions energy: -179.768 where: short stacking energy: -67.077 Base-Backbone interact. energy: -0.131 local terms energy: -69.807719 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -12.887 flat angles C4'-P-C4' energy: -13.235 flat angles P-C4'-P energy: -8.254 tors. eta vs tors. theta energy: -17.633 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: 155 Temperature: 1.150000 Total energy: -248.604500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.604500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.604500 (E_RNA) where: Base-Base interactions energy: -175.721 where: short stacking energy: -67.346 Base-Backbone interact. energy: -0.054 local terms energy: -72.828875 where: bonds (distance) C4'-P energy: -12.346 bonds (distance) P-C4' energy: -13.788 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -16.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -155.987141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.987141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.987141 (E_RNA) where: Base-Base interactions energy: -90.366 where: short stacking energy: -47.007 Base-Backbone interact. energy: -0.048 local terms energy: -65.572389 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -10.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -158.741128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.741128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.741128 (E_RNA) where: Base-Base interactions energy: -104.309 where: short stacking energy: -49.791 Base-Backbone interact. energy: -0.140 local terms energy: -54.291354 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -14.305 flat angles C4'-P-C4' energy: -9.434 flat angles P-C4'-P energy: -5.746 tors. eta vs tors. theta energy: -8.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -82.022109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.022109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.022109 (E_RNA) where: Base-Base interactions energy: -30.745 where: short stacking energy: -30.745 Base-Backbone interact. energy: -0.002 local terms energy: -51.275103 where: bonds (distance) C4'-P energy: -10.916 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -14.171 flat angles P-C4'-P energy: -6.788 tors. eta vs tors. theta energy: -5.186 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: 4 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -77.552857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.552857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.552857 (E_RNA) where: Base-Base interactions energy: -33.736 where: short stacking energy: -24.288 Base-Backbone interact. energy: -0.345 local terms energy: -43.472280 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -12.804 flat angles C4'-P-C4' energy: -7.667 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: 0.268 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: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -272.522939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.522939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.522939 (E_RNA) where: Base-Base interactions energy: -200.760 where: short stacking energy: -82.489 Base-Backbone interact. energy: -0.015 local terms energy: -71.748143 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -12.501 flat angles C4'-P-C4' energy: -15.452 flat angles P-C4'-P energy: -5.950 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: 2, replica: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -265.188631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.188631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.188631 (E_RNA) where: Base-Base interactions energy: -189.568 where: short stacking energy: -69.055 Base-Backbone interact. energy: -0.084 local terms energy: -75.536464 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -16.851 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: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -251.389784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.389784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.389784 (E_RNA) where: Base-Base interactions energy: -181.333 where: short stacking energy: -67.685 Base-Backbone interact. energy: -0.103 local terms energy: -69.954588 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -14.395 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -6.343 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: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -247.612953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.612953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.612953 (E_RNA) where: Base-Base interactions energy: -176.957 where: short stacking energy: -68.398 Base-Backbone interact. energy: -0.172 local terms energy: -70.483082 where: bonds (distance) C4'-P energy: -9.934 bonds (distance) P-C4' energy: -10.501 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -19.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -256.268756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.268756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.268756 (E_RNA) where: Base-Base interactions energy: -186.607 where: short stacking energy: -68.769 Base-Backbone interact. energy: -0.254 local terms energy: -69.407766 where: bonds (distance) C4'-P energy: -14.868 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -14.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -250.398366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.398366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.398366 (E_RNA) where: Base-Base interactions energy: -188.467 where: short stacking energy: -67.899 Base-Backbone interact. energy: -0.162 local terms energy: -61.769215 where: bonds (distance) C4'-P energy: -11.164 bonds (distance) P-C4' energy: -11.408 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -7.829 tors. eta vs tors. theta energy: -15.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -155.255471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.255471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.255471 (E_RNA) where: Base-Base interactions energy: -95.810 where: short stacking energy: -53.749 Base-Backbone interact. energy: 0.295 local terms energy: -59.740986 where: bonds (distance) C4'-P energy: -11.593 bonds (distance) P-C4' energy: -11.756 flat angles C4'-P-C4' energy: -13.625 flat angles P-C4'-P energy: -6.146 tors. eta vs tors. theta energy: -16.622 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: 9 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -139.771867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.771867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.771867 (E_RNA) where: Base-Base interactions energy: -88.559 where: short stacking energy: -33.110 Base-Backbone interact. energy: -0.300 local terms energy: -50.912269 where: bonds (distance) C4'-P energy: -12.463 bonds (distance) P-C4' energy: -11.684 flat angles C4'-P-C4' energy: -14.042 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -1.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -82.417233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.417233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.417233 (E_RNA) where: Base-Base interactions energy: -33.166 where: short stacking energy: -29.536 Base-Backbone interact. energy: -0.747 local terms energy: -48.504500 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -10.599 flat angles C4'-P-C4' energy: -10.702 flat angles P-C4'-P energy: -5.665 tors. eta vs tors. theta energy: -4.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -85.175752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.175752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.175752 (E_RNA) where: Base-Base interactions energy: -33.870 where: short stacking energy: -20.894 Base-Backbone interact. energy: 4.059 local terms energy: -55.364786 where: bonds (distance) C4'-P energy: -14.066 bonds (distance) P-C4' energy: -13.652 flat angles C4'-P-C4' energy: -12.134 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -4.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -262.469328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.469328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.469328 (E_RNA) where: Base-Base interactions energy: -182.230 where: short stacking energy: -74.633 Base-Backbone interact. energy: -0.114 local terms energy: -80.125195 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -16.474 flat angles C4'-P-C4' energy: -18.187 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: -19.464 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: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -251.447562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.447562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.447562 (E_RNA) where: Base-Base interactions energy: -175.201 where: short stacking energy: -78.771 Base-Backbone interact. energy: -0.043 local terms energy: -76.203440 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -21.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -255.307724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.307724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.307724 (E_RNA) where: Base-Base interactions energy: -178.297 where: short stacking energy: -72.943 Base-Backbone interact. energy: -0.308 local terms energy: -76.702996 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -15.827 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -18.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -251.019044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.019044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.019044 (E_RNA) where: Base-Base interactions energy: -187.136 where: short stacking energy: -61.869 Base-Backbone interact. energy: -0.101 local terms energy: -63.782524 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -14.240 flat angles P-C4'-P energy: -4.987 tors. eta vs tors. theta energy: -15.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -250.989610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.989610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.989610 (E_RNA) where: Base-Base interactions energy: -173.643 where: short stacking energy: -70.927 Base-Backbone interact. energy: -0.072 local terms energy: -77.274250 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -14.566 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -20.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -248.525821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.525821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.525821 (E_RNA) where: Base-Base interactions energy: -177.179 where: short stacking energy: -67.718 Base-Backbone interact. energy: -0.174 local terms energy: -71.172786 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -13.691 flat angles C4'-P-C4' energy: -14.074 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -18.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -162.041003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.041003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.041003 (E_RNA) where: Base-Base interactions energy: -99.999 where: short stacking energy: -57.492 Base-Backbone interact. energy: -0.142 local terms energy: -61.899491 where: bonds (distance) C4'-P energy: -10.352 bonds (distance) P-C4' energy: -14.225 flat angles C4'-P-C4' energy: -13.825 flat angles P-C4'-P energy: -11.252 tors. eta vs tors. theta energy: -12.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -115.051652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.051652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.051652 (E_RNA) where: Base-Base interactions energy: -68.878 where: short stacking energy: -31.780 Base-Backbone interact. energy: 0.159 local terms energy: -46.332698 where: bonds (distance) C4'-P energy: -8.973 bonds (distance) P-C4' energy: -9.388 flat angles C4'-P-C4' energy: -10.832 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -7.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -205.175365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.175365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.175365 (E_RNA) where: Base-Base interactions energy: -142.064 where: short stacking energy: -55.107 Base-Backbone interact. energy: -0.101 local terms energy: -63.010184 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -14.460 flat angles C4'-P-C4' energy: -10.615 flat angles P-C4'-P energy: -5.689 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: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -73.788294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.788294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.788294 (E_RNA) where: Base-Base interactions energy: -28.299 where: short stacking energy: -27.222 Base-Backbone interact. energy: -0.021 local terms energy: -45.469092 where: bonds (distance) C4'-P energy: -10.799 bonds (distance) P-C4' energy: -13.187 flat angles C4'-P-C4' energy: -9.438 flat angles P-C4'-P energy: -6.004 tors. eta vs tors. theta energy: -6.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -258.305013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.305013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.305013 (E_RNA) where: Base-Base interactions energy: -182.977 where: short stacking energy: -76.501 Base-Backbone interact. energy: -0.045 local terms energy: -75.283531 where: bonds (distance) C4'-P energy: -14.432 bonds (distance) P-C4' energy: -14.508 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -20.870 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: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -259.453050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.453050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.453050 (E_RNA) where: Base-Base interactions energy: -179.641 where: short stacking energy: -75.539 Base-Backbone interact. energy: -0.040 local terms energy: -79.772106 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -14.220 flat angles C4'-P-C4' energy: -14.143 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -22.239 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: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -257.320358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.320358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.320358 (E_RNA) where: Base-Base interactions energy: -183.967 where: short stacking energy: -72.674 Base-Backbone interact. energy: -0.689 local terms energy: -72.664635 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -15.482 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: 4, replica: 10 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -250.721767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.721767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.721767 (E_RNA) where: Base-Base interactions energy: -175.660 where: short stacking energy: -73.548 Base-Backbone interact. energy: -0.444 local terms energy: -74.617866 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -13.539 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -18.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -250.283962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.283962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.283962 (E_RNA) where: Base-Base interactions energy: -185.706 where: short stacking energy: -69.152 Base-Backbone interact. energy: -0.512 local terms energy: -64.066079 where: bonds (distance) C4'-P energy: -11.101 bonds (distance) P-C4' energy: -12.331 flat angles C4'-P-C4' energy: -14.579 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -16.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -249.297036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.297036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.297036 (E_RNA) where: Base-Base interactions energy: -175.874 where: short stacking energy: -75.995 Base-Backbone interact. energy: -0.004 local terms energy: -73.419254 where: bonds (distance) C4'-P energy: -9.730 bonds (distance) P-C4' energy: -16.032 flat angles C4'-P-C4' energy: -15.681 flat angles P-C4'-P energy: -10.919 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: 7, replica: 7 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -153.253342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.253342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.253342 (E_RNA) where: Base-Base interactions energy: -88.807 where: short stacking energy: -41.437 Base-Backbone interact. energy: -0.051 local terms energy: -64.396039 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -16.233 flat angles C4'-P-C4' energy: -13.258 flat angles P-C4'-P energy: -6.989 tors. eta vs tors. theta energy: -13.784 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: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -92.791719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.791719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.791719 (E_RNA) where: Base-Base interactions energy: -41.031 where: short stacking energy: -23.264 Base-Backbone interact. energy: 0.193 local terms energy: -51.953449 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -14.285 flat angles C4'-P-C4' energy: -12.646 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -1.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -235.868877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.868877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.868877 (E_RNA) where: Base-Base interactions energy: -172.735 where: short stacking energy: -59.081 Base-Backbone interact. energy: -0.589 local terms energy: -62.544891 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -11.887 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: -11.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -73.185731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.185731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.185731 (E_RNA) where: Base-Base interactions energy: -19.478 where: short stacking energy: -19.478 Base-Backbone interact. energy: -1.341 local terms energy: -52.366566 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -14.192 flat angles C4'-P-C4' energy: -10.438 flat angles P-C4'-P energy: -10.423 tors. eta vs tors. theta energy: -0.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -267.786367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.786367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.786367 (E_RNA) where: Base-Base interactions energy: -192.128 where: short stacking energy: -79.572 Base-Backbone interact. energy: -0.338 local terms energy: -75.320511 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -4.399 tors. eta vs tors. theta energy: -20.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -255.943486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.943486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.943486 (E_RNA) where: Base-Base interactions energy: -184.927 where: short stacking energy: -68.197 Base-Backbone interact. energy: -0.320 local terms energy: -70.695945 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -15.079 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -14.707 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: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -258.737618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.737618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.737618 (E_RNA) where: Base-Base interactions energy: -185.649 where: short stacking energy: -80.037 Base-Backbone interact. energy: -0.625 local terms energy: -72.463650 where: bonds (distance) C4'-P energy: -11.272 bonds (distance) P-C4' energy: -14.203 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -20.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -253.796699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.796699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.796699 (E_RNA) where: Base-Base interactions energy: -181.920 where: short stacking energy: -69.721 Base-Backbone interact. energy: -0.285 local terms energy: -71.591379 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -9.747 flat angles P-C4'-P energy: -10.897 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: 5, replica: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -242.029032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.029032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.029032 (E_RNA) where: Base-Base interactions energy: -176.397 where: short stacking energy: -70.603 Base-Backbone interact. energy: -0.063 local terms energy: -65.568972 where: bonds (distance) C4'-P energy: -10.106 bonds (distance) P-C4' energy: -11.819 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -17.899 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: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -244.370239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.370239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.370239 (E_RNA) where: Base-Base interactions energy: -177.981 where: short stacking energy: -65.491 Base-Backbone interact. energy: -0.179 local terms energy: -66.210822 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -13.359 flat angles C4'-P-C4' energy: -12.133 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -14.428 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: 159 Temperature: 1.200000 Total energy: -154.976880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.976880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.976880 (E_RNA) where: Base-Base interactions energy: -92.745 where: short stacking energy: -51.390 Base-Backbone interact. energy: -0.560 local terms energy: -61.672160 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -17.531 flat angles C4'-P-C4' energy: -12.720 flat angles P-C4'-P energy: -6.026 tors. eta vs tors. theta energy: -11.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -231.597522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.597522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.597522 (E_RNA) where: Base-Base interactions energy: -165.300 where: short stacking energy: -60.200 Base-Backbone interact. energy: -0.195 local terms energy: -66.102458 where: bonds (distance) C4'-P energy: -12.500 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -14.129 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -14.160 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: 159 Temperature: 1.300000 Total energy: -75.876257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.876257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.876257 (E_RNA) where: Base-Base interactions energy: -30.968 where: short stacking energy: -30.579 Base-Backbone interact. energy: -0.128 local terms energy: -44.779459 where: bonds (distance) C4'-P energy: -6.812 bonds (distance) P-C4' energy: -14.113 flat angles C4'-P-C4' energy: -12.482 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -0.056 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: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -74.743360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.743360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.743360 (E_RNA) where: Base-Base interactions energy: -31.584 where: short stacking energy: -31.584 Base-Backbone interact. energy: -0.002 local terms energy: -43.156482 where: bonds (distance) C4'-P energy: -8.613 bonds (distance) P-C4' energy: -11.581 flat angles C4'-P-C4' energy: -13.877 flat angles P-C4'-P energy: -8.353 tors. eta vs tors. theta energy: -0.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -264.102504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.102504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.102504 (E_RNA) where: Base-Base interactions energy: -187.167 where: short stacking energy: -70.770 Base-Backbone interact. energy: -0.162 local terms energy: -76.773300 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -13.873 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: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -255.401702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.401702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.401702 (E_RNA) where: Base-Base interactions energy: -177.870 where: short stacking energy: -63.693 Base-Backbone interact. energy: -0.039 local terms energy: -77.492668 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -12.391 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -23.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -261.273457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.273457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.273457 (E_RNA) where: Base-Base interactions energy: -188.305 where: short stacking energy: -74.979 Base-Backbone interact. energy: -0.043 local terms energy: -72.925171 where: bonds (distance) C4'-P energy: -11.423 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -14.509 flat angles P-C4'-P energy: -9.987 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: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -248.069932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.069932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.069932 (E_RNA) where: Base-Base interactions energy: -177.651 where: short stacking energy: -64.675 Base-Backbone interact. energy: -0.117 local terms energy: -70.301932 where: bonds (distance) C4'-P energy: -12.600 bonds (distance) P-C4' energy: -15.381 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -14.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -242.498081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.498081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.498081 (E_RNA) where: Base-Base interactions energy: -173.088 where: short stacking energy: -61.516 Base-Backbone interact. energy: -0.419 local terms energy: -68.990595 where: bonds (distance) C4'-P energy: -11.891 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -11.853 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -16.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -243.245935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.245935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.245935 (E_RNA) where: Base-Base interactions energy: -171.565 where: short stacking energy: -66.080 Base-Backbone interact. energy: -0.067 local terms energy: -71.613978 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -15.650 flat angles C4'-P-C4' energy: -12.656 flat angles P-C4'-P energy: -10.580 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: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -242.335649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.335649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.335649 (E_RNA) where: Base-Base interactions energy: -176.401 where: short stacking energy: -63.111 Base-Backbone interact. energy: 0.040 local terms energy: -65.974709 where: bonds (distance) C4'-P energy: -12.831 bonds (distance) P-C4' energy: -12.029 flat angles C4'-P-C4' energy: -16.015 flat angles P-C4'-P energy: -8.744 tors. eta vs tors. theta energy: -16.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -162.554802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.554802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.554802 (E_RNA) where: Base-Base interactions energy: -99.276 where: short stacking energy: -53.032 Base-Backbone interact. energy: -0.161 local terms energy: -63.117841 where: bonds (distance) C4'-P energy: -11.172 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -9.160 tors. eta vs tors. theta energy: -12.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -87.679608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.679608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.679608 (E_RNA) where: Base-Base interactions energy: -39.804 where: short stacking energy: -19.045 Base-Backbone interact. energy: 0.731 local terms energy: -48.607034 where: bonds (distance) C4'-P energy: -6.386 bonds (distance) P-C4' energy: -12.806 flat angles C4'-P-C4' energy: -15.070 flat angles P-C4'-P energy: -10.029 tors. eta vs tors. theta energy: -4.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -73.664631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.664631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.664631 (E_RNA) where: Base-Base interactions energy: -29.682 where: short stacking energy: -29.682 Base-Backbone interact. energy: -0.226 local terms energy: -43.756473 where: bonds (distance) C4'-P energy: -13.002 bonds (distance) P-C4' energy: -12.928 flat angles C4'-P-C4' energy: -8.570 flat angles P-C4'-P energy: -5.441 tors. eta vs tors. theta energy: -3.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -263.947730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.947730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.947730 (E_RNA) where: Base-Base interactions energy: -187.497 where: short stacking energy: -67.477 Base-Backbone interact. energy: -0.287 local terms energy: -76.163564 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -14.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -256.400386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.400386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.400386 (E_RNA) where: Base-Base interactions energy: -187.490 where: short stacking energy: -68.811 Base-Backbone interact. energy: -0.084 local terms energy: -68.827198 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -14.804 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: -15.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -258.320612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.320612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.320612 (E_RNA) where: Base-Base interactions energy: -181.011 where: short stacking energy: -71.531 Base-Backbone interact. energy: 0.364 local terms energy: -77.673323 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -12.198 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: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -244.984455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.984455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.984455 (E_RNA) where: Base-Base interactions energy: -178.257 where: short stacking energy: -60.442 Base-Backbone interact. energy: -0.576 local terms energy: -66.150976 where: bonds (distance) C4'-P energy: -11.682 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -13.152 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -14.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -246.455666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.455666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.455666 (E_RNA) where: Base-Base interactions energy: -179.879 where: short stacking energy: -68.094 Base-Backbone interact. energy: -0.044 local terms energy: -66.532927 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -17.239 flat angles C4'-P-C4' energy: -14.198 flat angles P-C4'-P energy: -6.746 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: 6, replica: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -242.229939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.229939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.229939 (E_RNA) where: Base-Base interactions energy: -178.938 where: short stacking energy: -76.210 Base-Backbone interact. energy: 0.351 local terms energy: -63.643540 where: bonds (distance) C4'-P energy: -12.409 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -10.816 flat angles P-C4'-P energy: -9.600 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: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -247.483333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.483333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.483333 (E_RNA) where: Base-Base interactions energy: -170.784 where: short stacking energy: -72.834 Base-Backbone interact. energy: -0.877 local terms energy: -75.822709 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -11.547 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -18.029 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: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -148.921604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.921604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.921604 (E_RNA) where: Base-Base interactions energy: -90.505 where: short stacking energy: -48.603 Base-Backbone interact. energy: -0.103 local terms energy: -58.313976 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -10.232 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -7.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -85.357754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.357754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.357754 (E_RNA) where: Base-Base interactions energy: -35.547 where: short stacking energy: -35.547 Base-Backbone interact. energy: -0.540 local terms energy: -49.270272 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -13.948 flat angles C4'-P-C4' energy: -11.911 flat angles P-C4'-P energy: -2.644 tors. eta vs tors. theta energy: -5.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -90.555064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.555064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.555064 (E_RNA) where: Base-Base interactions energy: -47.572 where: short stacking energy: -25.739 Base-Backbone interact. energy: -0.065 local terms energy: -42.917982 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -9.928 flat angles C4'-P-C4' energy: -11.493 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: 0.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -270.360204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.360204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.360204 (E_RNA) where: Base-Base interactions energy: -198.990 where: short stacking energy: -69.820 Base-Backbone interact. energy: -0.128 local terms energy: -71.242759 where: bonds (distance) C4'-P energy: -14.839 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -6.649 tors. eta vs tors. theta energy: -16.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -264.549170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.549170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.549170 (E_RNA) where: Base-Base interactions energy: -188.774 where: short stacking energy: -72.676 Base-Backbone interact. energy: -0.657 local terms energy: -75.118775 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -19.114 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: 3, replica: 5 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -263.414415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.414415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.414415 (E_RNA) where: Base-Base interactions energy: -192.810 where: short stacking energy: -68.521 Base-Backbone interact. energy: -0.020 local terms energy: -70.584915 where: bonds (distance) C4'-P energy: -9.801 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -17.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -250.998883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.998883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.998883 (E_RNA) where: Base-Base interactions energy: -177.663 where: short stacking energy: -67.308 Base-Backbone interact. energy: -0.164 local terms energy: -73.171982 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -15.042 flat angles P-C4'-P energy: -7.888 tors. eta vs tors. theta energy: -20.655 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: 5, replica: 10 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -246.481525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.481525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.481525 (E_RNA) where: Base-Base interactions energy: -171.046 where: short stacking energy: -57.753 Base-Backbone interact. energy: -0.098 local terms energy: -75.337513 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -15.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -247.371144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.371144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.371144 (E_RNA) where: Base-Base interactions energy: -181.871 where: short stacking energy: -66.970 Base-Backbone interact. energy: -0.112 local terms energy: -65.387593 where: bonds (distance) C4'-P energy: -13.677 bonds (distance) P-C4' energy: -11.256 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -17.082 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: 162 Temperature: 1.200000 Total energy: -237.582591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.582591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.582591 (E_RNA) where: Base-Base interactions energy: -170.788 where: short stacking energy: -65.225 Base-Backbone interact. energy: -0.001 local terms energy: -66.793322 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -11.147 flat angles C4'-P-C4' energy: -10.029 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: -21.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -137.253784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.253784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.253784 (E_RNA) where: Base-Base interactions energy: -80.797 where: short stacking energy: -39.777 Base-Backbone interact. energy: -0.088 local terms energy: -56.368696 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -11.283 flat angles C4'-P-C4' energy: -14.262 flat angles P-C4'-P energy: -9.163 tors. eta vs tors. theta energy: -3.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -80.131526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.131526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.131526 (E_RNA) where: Base-Base interactions energy: -29.179 where: short stacking energy: -29.179 Base-Backbone interact. energy: -0.255 local terms energy: -50.698111 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -13.314 flat angles C4'-P-C4' energy: -10.315 flat angles P-C4'-P energy: -7.450 tors. eta vs tors. theta energy: -4.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -76.720238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.720238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.720238 (E_RNA) where: Base-Base interactions energy: -23.441 where: short stacking energy: -21.730 Base-Backbone interact. energy: -0.108 local terms energy: -53.171283 where: bonds (distance) C4'-P energy: -14.768 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -11.553 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: -1.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -270.117510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.117510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.117510 (E_RNA) where: Base-Base interactions energy: -202.964 where: short stacking energy: -76.980 Base-Backbone interact. energy: -0.171 local terms energy: -66.982084 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -13.639 flat angles P-C4'-P energy: -7.630 tors. eta vs tors. theta energy: -17.492 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: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -258.555084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.555084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.555084 (E_RNA) where: Base-Base interactions energy: -188.861 where: short stacking energy: -75.057 Base-Backbone interact. energy: -0.026 local terms energy: -69.667623 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -11.542 flat angles P-C4'-P energy: -8.583 tors. eta vs tors. theta energy: -18.968 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: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -259.564620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.564620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.564620 (E_RNA) where: Base-Base interactions energy: -188.649 where: short stacking energy: -71.723 Base-Backbone interact. energy: -0.114 local terms energy: -70.802228 where: bonds (distance) C4'-P energy: -14.492 bonds (distance) P-C4' energy: -13.010 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -9.070 tors. eta vs tors. theta energy: -18.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -243.862829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.862829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.862829 (E_RNA) where: Base-Base interactions energy: -174.534 where: short stacking energy: -67.187 Base-Backbone interact. energy: -0.048 local terms energy: -69.281081 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -15.844 flat angles C4'-P-C4' energy: -15.804 flat angles P-C4'-P energy: -9.277 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: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -246.659567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.659567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.659567 (E_RNA) where: Base-Base interactions energy: -170.623 where: short stacking energy: -69.585 Base-Backbone interact. energy: -1.057 local terms energy: -74.979171 where: bonds (distance) C4'-P energy: -14.832 bonds (distance) P-C4' energy: -12.809 flat angles C4'-P-C4' energy: -17.582 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -17.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -247.869647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.869647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.869647 (E_RNA) where: Base-Base interactions energy: -177.277 where: short stacking energy: -64.685 Base-Backbone interact. energy: -0.081 local terms energy: -70.512089 where: bonds (distance) C4'-P energy: -12.280 bonds (distance) P-C4' energy: -14.235 flat angles C4'-P-C4' energy: -17.389 flat angles P-C4'-P energy: -10.682 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: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -243.080557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.080557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.080557 (E_RNA) where: Base-Base interactions energy: -173.185 where: short stacking energy: -78.897 Base-Backbone interact. energy: -0.008 local terms energy: -69.887311 where: bonds (distance) C4'-P energy: -8.816 bonds (distance) P-C4' energy: -11.459 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -11.745 tors. eta vs tors. theta energy: -21.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -137.327553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.327553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.327553 (E_RNA) where: Base-Base interactions energy: -87.992 where: short stacking energy: -39.813 Base-Backbone interact. energy: -0.050 local terms energy: -49.285083 where: bonds (distance) C4'-P energy: -13.120 bonds (distance) P-C4' energy: -13.481 flat angles C4'-P-C4' energy: -12.638 flat angles P-C4'-P energy: -4.782 tors. eta vs tors. theta energy: -5.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -86.273538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.273538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.273538 (E_RNA) where: Base-Base interactions energy: -35.549 where: short stacking energy: -35.549 Base-Backbone interact. energy: -0.077 local terms energy: -50.647562 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -14.314 flat angles C4'-P-C4' energy: -9.755 flat angles P-C4'-P energy: -7.391 tors. eta vs tors. theta energy: -4.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -82.712022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.712022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.712022 (E_RNA) where: Base-Base interactions energy: -29.046 where: short stacking energy: -29.046 Base-Backbone interact. energy: 0.677 local terms energy: -54.342244 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -12.724 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: 0.557 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: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -269.556958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.556958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.556958 (E_RNA) where: Base-Base interactions energy: -200.810 where: short stacking energy: -78.311 Base-Backbone interact. energy: -0.014 local terms energy: -68.732854 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -5.902 tors. eta vs tors. theta energy: -15.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -263.846757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.846757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.846757 (E_RNA) where: Base-Base interactions energy: -185.643 where: short stacking energy: -68.180 Base-Backbone interact. energy: -0.075 local terms energy: -78.128265 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -19.412 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: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -253.942022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.942022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.942022 (E_RNA) where: Base-Base interactions energy: -181.358 where: short stacking energy: -63.912 Base-Backbone interact. energy: -0.086 local terms energy: -72.498281 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -17.455 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -13.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -263.608214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.608214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.608214 (E_RNA) where: Base-Base interactions energy: -197.952 where: short stacking energy: -66.156 Base-Backbone interact. energy: -0.295 local terms energy: -65.361413 where: bonds (distance) C4'-P energy: -12.579 bonds (distance) P-C4' energy: -14.606 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -4.409 tors. eta vs tors. theta energy: -16.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -252.217100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.217100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.217100 (E_RNA) where: Base-Base interactions energy: -186.706 where: short stacking energy: -63.837 Base-Backbone interact. energy: -0.146 local terms energy: -65.365012 where: bonds (distance) C4'-P energy: -8.313 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -15.352 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: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -244.098362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.098362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.098362 (E_RNA) where: Base-Base interactions energy: -177.162 where: short stacking energy: -65.029 Base-Backbone interact. energy: -0.462 local terms energy: -66.474381 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -15.480 flat angles P-C4'-P energy: -5.762 tors. eta vs tors. theta energy: -15.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -251.618327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.618327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.618327 (E_RNA) where: Base-Base interactions energy: -191.539 where: short stacking energy: -67.867 Base-Backbone interact. energy: -0.022 local terms energy: -60.057166 where: bonds (distance) C4'-P energy: -10.453 bonds (distance) P-C4' energy: -9.275 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -18.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -126.276439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.276439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.276439 (E_RNA) where: Base-Base interactions energy: -75.188 where: short stacking energy: -32.384 Base-Backbone interact. energy: 0.235 local terms energy: -51.323399 where: bonds (distance) C4'-P energy: -11.780 bonds (distance) P-C4' energy: -12.636 flat angles C4'-P-C4' energy: -14.955 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -2.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -95.240064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.240064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.240064 (E_RNA) where: Base-Base interactions energy: -39.573 where: short stacking energy: -37.803 Base-Backbone interact. energy: 1.616 local terms energy: -57.283698 where: bonds (distance) C4'-P energy: -13.321 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -5.860 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: -9.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -92.552846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.552846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.552846 (E_RNA) where: Base-Base interactions energy: -36.633 where: short stacking energy: -36.633 Base-Backbone interact. energy: -0.119 local terms energy: -55.800290 where: bonds (distance) C4'-P energy: -9.342 bonds (distance) P-C4' energy: -13.336 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -8.243 tors. eta vs tors. theta energy: -8.489 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: 165 Temperature: 0.900000 Total energy: -274.414295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.414295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.414295 (E_RNA) where: Base-Base interactions energy: -202.700 where: short stacking energy: -73.035 Base-Backbone interact. energy: -0.012 local terms energy: -71.702521 where: bonds (distance) C4'-P energy: -12.802 bonds (distance) P-C4' energy: -12.463 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -8.344 tors. eta vs tors. theta energy: -19.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -264.971589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.971589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.971589 (E_RNA) where: Base-Base interactions energy: -188.069 where: short stacking energy: -66.116 Base-Backbone interact. energy: -0.268 local terms energy: -76.634981 where: bonds (distance) C4'-P energy: -12.556 bonds (distance) P-C4' energy: -16.635 flat angles C4'-P-C4' energy: -18.363 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -15.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -268.747101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.747101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.747101 (E_RNA) where: Base-Base interactions energy: -198.416 where: short stacking energy: -69.152 Base-Backbone interact. energy: -0.057 local terms energy: -70.274411 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -14.077 flat angles P-C4'-P energy: -5.006 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: 4, replica: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -263.994736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.994736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.994736 (E_RNA) where: Base-Base interactions energy: -194.611 where: short stacking energy: -65.972 Base-Backbone interact. energy: -0.142 local terms energy: -69.241882 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -15.057 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -17.096 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: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -229.742838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.742838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.742838 (E_RNA) where: Base-Base interactions energy: -167.692 where: short stacking energy: -68.828 Base-Backbone interact. energy: -0.146 local terms energy: -61.904677 where: bonds (distance) C4'-P energy: -10.086 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -12.075 flat angles P-C4'-P energy: -8.061 tors. eta vs tors. theta energy: -16.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -245.918700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.918700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.918700 (E_RNA) where: Base-Base interactions energy: -176.228 where: short stacking energy: -76.327 Base-Backbone interact. energy: -0.012 local terms energy: -69.678388 where: bonds (distance) C4'-P energy: -7.482 bonds (distance) P-C4' energy: -13.025 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -19.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -240.039817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.039817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.039817 (E_RNA) where: Base-Base interactions energy: -171.104 where: short stacking energy: -71.512 Base-Backbone interact. energy: -0.005 local terms energy: -68.930931 where: bonds (distance) C4'-P energy: -11.192 bonds (distance) P-C4' energy: -9.271 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -10.326 tors. eta vs tors. theta energy: -22.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -138.771143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.771143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.771143 (E_RNA) where: Base-Base interactions energy: -84.971 where: short stacking energy: -36.213 Base-Backbone interact. energy: -0.335 local terms energy: -53.464745 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -13.261 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -7.061 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: 8 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -98.844923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.844923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.844923 (E_RNA) where: Base-Base interactions energy: -39.315 where: short stacking energy: -37.434 Base-Backbone interact. energy: -1.189 local terms energy: -58.340742 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -16.619 flat angles P-C4'-P energy: -7.961 tors. eta vs tors. theta energy: -6.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -81.582860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.582860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.582860 (E_RNA) where: Base-Base interactions energy: -40.736 where: short stacking energy: -22.879 Base-Backbone interact. energy: -0.370 local terms energy: -40.476696 where: bonds (distance) C4'-P energy: -9.424 bonds (distance) P-C4' energy: -11.336 flat angles C4'-P-C4' energy: -11.237 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: 2.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -273.482676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.482676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.482676 (E_RNA) where: Base-Base interactions energy: -205.020 where: short stacking energy: -74.256 Base-Backbone interact. energy: -0.060 local terms energy: -68.402495 where: bonds (distance) C4'-P energy: -14.538 bonds (distance) P-C4' energy: -16.202 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -5.203 tors. eta vs tors. theta energy: -17.271 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: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -257.355997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.355997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.355997 (E_RNA) where: Base-Base interactions energy: -186.707 where: short stacking energy: -70.690 Base-Backbone interact. energy: 0.407 local terms energy: -71.055620 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -11.678 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -14.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -263.650253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.650253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.650253 (E_RNA) where: Base-Base interactions energy: -198.421 where: short stacking energy: -69.556 Base-Backbone interact. energy: -0.106 local terms energy: -65.123201 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -13.289 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -4.422 tors. eta vs tors. theta energy: -18.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -253.681155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.681155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.681155 (E_RNA) where: Base-Base interactions energy: -189.368 where: short stacking energy: -67.456 Base-Backbone interact. energy: 0.363 local terms energy: -64.675644 where: bonds (distance) C4'-P energy: -12.099 bonds (distance) P-C4' energy: -13.902 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -7.457 tors. eta vs tors. theta energy: -15.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -249.209593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.209593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.209593 (E_RNA) where: Base-Base interactions energy: -179.302 where: short stacking energy: -67.294 Base-Backbone interact. energy: -0.104 local terms energy: -69.803809 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -10.758 flat angles P-C4'-P energy: -7.180 tors. eta vs tors. theta energy: -20.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -243.064146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.064146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.064146 (E_RNA) where: Base-Base interactions energy: -174.858 where: short stacking energy: -70.467 Base-Backbone interact. energy: -0.050 local terms energy: -68.156484 where: bonds (distance) C4'-P energy: -8.534 bonds (distance) P-C4' energy: -12.106 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -8.317 tors. eta vs tors. theta energy: -22.856 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: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -244.284434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.284434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.284434 (E_RNA) where: Base-Base interactions energy: -168.835 where: short stacking energy: -72.976 Base-Backbone interact. energy: 0.875 local terms energy: -76.323728 where: bonds (distance) C4'-P energy: -16.421 bonds (distance) P-C4' energy: -12.928 flat angles C4'-P-C4' energy: -14.375 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: -23.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -145.259954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.259954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.259954 (E_RNA) where: Base-Base interactions energy: -83.128 where: short stacking energy: -47.526 Base-Backbone interact. energy: 0.658 local terms energy: -62.789854 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -7.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -79.808954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.808954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.808954 (E_RNA) where: Base-Base interactions energy: -34.535 where: short stacking energy: -30.488 Base-Backbone interact. energy: 1.465 local terms energy: -46.738801 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -11.144 flat angles C4'-P-C4' energy: -11.400 flat angles P-C4'-P energy: -6.772 tors. eta vs tors. theta energy: -2.699 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: 10, replica: 8 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -75.118076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.118076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.118076 (E_RNA) where: Base-Base interactions energy: -32.777 where: short stacking energy: -25.103 Base-Backbone interact. energy: -0.262 local terms energy: -42.078978 where: bonds (distance) C4'-P energy: -12.600 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -12.945 flat angles P-C4'-P energy: -6.418 tors. eta vs tors. theta energy: 3.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -266.858978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.858978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.858978 (E_RNA) where: Base-Base interactions energy: -194.655 where: short stacking energy: -67.984 Base-Backbone interact. energy: -0.132 local terms energy: -72.072373 where: bonds (distance) C4'-P energy: -13.578 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -6.672 tors. eta vs tors. theta energy: -17.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -270.117991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.117991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.117991 (E_RNA) where: Base-Base interactions energy: -196.285 where: short stacking energy: -67.402 Base-Backbone interact. energy: -0.111 local terms energy: -73.721541 where: bonds (distance) C4'-P energy: -15.552 bonds (distance) P-C4' energy: -16.893 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -6.487 tors. eta vs tors. theta energy: -20.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -249.258834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.258834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.258834 (E_RNA) where: Base-Base interactions energy: -179.596 where: short stacking energy: -62.845 Base-Backbone interact. energy: -0.238 local terms energy: -69.424790 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -17.997 flat angles P-C4'-P energy: -7.353 tors. eta vs tors. theta energy: -14.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -255.486233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.486233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.486233 (E_RNA) where: Base-Base interactions energy: -179.330 where: short stacking energy: -78.274 Base-Backbone interact. energy: -0.029 local terms energy: -76.127630 where: bonds (distance) C4'-P energy: -16.873 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -5.737 tors. eta vs tors. theta energy: -19.249 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: 5, replica: 6 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -251.850943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.850943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.850943 (E_RNA) where: Base-Base interactions energy: -180.886 where: short stacking energy: -76.923 Base-Backbone interact. energy: -0.156 local terms energy: -70.809877 where: bonds (distance) C4'-P energy: -10.700 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -13.692 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -18.527 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: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -229.581948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.581948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.581948 (E_RNA) where: Base-Base interactions energy: -165.160 where: short stacking energy: -57.830 Base-Backbone interact. energy: -0.479 local terms energy: -63.942715 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -11.099 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -9.531 tors. eta vs tors. theta energy: -13.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -246.357722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.357722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.357722 (E_RNA) where: Base-Base interactions energy: -174.769 where: short stacking energy: -68.310 Base-Backbone interact. energy: -0.099 local terms energy: -71.489418 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -12.580 flat angles P-C4'-P energy: -9.480 tors. eta vs tors. theta energy: -18.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -130.176685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.176685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.176685 (E_RNA) where: Base-Base interactions energy: -75.646 where: short stacking energy: -35.376 Base-Backbone interact. energy: -0.131 local terms energy: -54.399057 where: bonds (distance) C4'-P energy: -12.193 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -11.764 flat angles P-C4'-P energy: -7.102 tors. eta vs tors. theta energy: -6.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -87.115812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.115812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.115812 (E_RNA) where: Base-Base interactions energy: -37.328 where: short stacking energy: -36.344 Base-Backbone interact. energy: -0.058 local terms energy: -49.729749 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -13.401 flat angles P-C4'-P energy: -1.419 tors. eta vs tors. theta energy: -6.684 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: 8 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -82.650261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.650261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.650261 (E_RNA) where: Base-Base interactions energy: -33.261 where: short stacking energy: -28.641 Base-Backbone interact. energy: -0.563 local terms energy: -48.826202 where: bonds (distance) C4'-P energy: -11.350 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -12.521 flat angles P-C4'-P energy: -7.891 tors. eta vs tors. theta energy: -1.063 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: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -269.751582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.751582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.751582 (E_RNA) where: Base-Base interactions energy: -198.065 where: short stacking energy: -73.775 Base-Backbone interact. energy: -0.221 local terms energy: -71.465679 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -15.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -257.926021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.926021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.926021 (E_RNA) where: Base-Base interactions energy: -184.600 where: short stacking energy: -68.481 Base-Backbone interact. energy: -0.040 local terms energy: -73.285637 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -15.489 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -17.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -258.794116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.794116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.794116 (E_RNA) where: Base-Base interactions energy: -181.372 where: short stacking energy: -79.102 Base-Backbone interact. energy: -0.154 local terms energy: -77.268258 where: bonds (distance) C4'-P energy: -12.753 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -16.753 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -20.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -247.188778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.188778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.188778 (E_RNA) where: Base-Base interactions energy: -177.222 where: short stacking energy: -63.313 Base-Backbone interact. energy: -0.148 local terms energy: -69.818881 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -14.226 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: -17.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -247.185321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.185321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.185321 (E_RNA) where: Base-Base interactions energy: -169.548 where: short stacking energy: -63.084 Base-Backbone interact. energy: -0.067 local terms energy: -77.571069 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -17.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -242.081577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.081577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.081577 (E_RNA) where: Base-Base interactions energy: -170.192 where: short stacking energy: -68.582 Base-Backbone interact. energy: -0.007 local terms energy: -71.883065 where: bonds (distance) C4'-P energy: -11.866 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -14.290 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -19.023 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: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -246.387200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.387200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.387200 (E_RNA) where: Base-Base interactions energy: -171.049 where: short stacking energy: -69.598 Base-Backbone interact. energy: -0.100 local terms energy: -75.238079 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -8.793 tors. eta vs tors. theta energy: -18.461 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: 7 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -118.223457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.223457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.223457 (E_RNA) where: Base-Base interactions energy: -76.574 where: short stacking energy: -34.425 Base-Backbone interact. energy: -0.045 local terms energy: -41.604191 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -8.192 flat angles P-C4'-P energy: -6.943 tors. eta vs tors. theta energy: 4.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -105.546306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.546306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.546306 (E_RNA) where: Base-Base interactions energy: -48.077 where: short stacking energy: -48.077 Base-Backbone interact. energy: -0.158 local terms energy: -57.311679 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -14.273 flat angles C4'-P-C4' energy: -7.074 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: -10.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -75.601242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.601242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.601242 (E_RNA) where: Base-Base interactions energy: -32.022 where: short stacking energy: -13.042 Base-Backbone interact. energy: -1.076 local terms energy: -42.503989 where: bonds (distance) C4'-P energy: -12.692 bonds (distance) P-C4' energy: -13.036 flat angles C4'-P-C4' energy: -13.567 flat angles P-C4'-P energy: -3.601 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: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -258.333576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.333576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.333576 (E_RNA) where: Base-Base interactions energy: -180.720 where: short stacking energy: -67.923 Base-Backbone interact. energy: -0.284 local terms energy: -77.329306 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -16.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -256.239215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.239215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.239215 (E_RNA) where: Base-Base interactions energy: -182.375 where: short stacking energy: -73.815 Base-Backbone interact. energy: -0.132 local terms energy: -73.731935 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -14.589 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: 5 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -255.696872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.696872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.696872 (E_RNA) where: Base-Base interactions energy: -183.438 where: short stacking energy: -80.716 Base-Backbone interact. energy: 0.200 local terms energy: -72.459291 where: bonds (distance) C4'-P energy: -6.033 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -18.659 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -20.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -257.226750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.226750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.226750 (E_RNA) where: Base-Base interactions energy: -180.621 where: short stacking energy: -76.777 Base-Backbone interact. energy: -0.024 local terms energy: -76.582338 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -13.412 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -20.527 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: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -256.572339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.572339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.572339 (E_RNA) where: Base-Base interactions energy: -179.798 where: short stacking energy: -65.040 Base-Backbone interact. energy: -0.788 local terms energy: -75.985908 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -13.950 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -15.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -245.041950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.041950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.041950 (E_RNA) where: Base-Base interactions energy: -174.644 where: short stacking energy: -71.512 Base-Backbone interact. energy: -0.174 local terms energy: -70.224580 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -13.972 flat angles C4'-P-C4' energy: -16.162 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -17.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -246.414386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.414386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.414386 (E_RNA) where: Base-Base interactions energy: -171.885 where: short stacking energy: -62.986 Base-Backbone interact. energy: -0.900 local terms energy: -73.628735 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -15.907 flat angles P-C4'-P energy: -7.321 tors. eta vs tors. theta energy: -17.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -96.976226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.976226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.976226 (E_RNA) where: Base-Base interactions energy: -37.226 where: short stacking energy: -31.693 Base-Backbone interact. energy: -0.007 local terms energy: -59.744020 where: bonds (distance) C4'-P energy: -15.277 bonds (distance) P-C4' energy: -13.101 flat angles C4'-P-C4' energy: -11.420 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -9.827 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: 7 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -85.182936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.182936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.182936 (E_RNA) where: Base-Base interactions energy: -33.121 where: short stacking energy: -30.706 Base-Backbone interact. energy: -0.056 local terms energy: -52.005305 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -11.498 flat angles P-C4'-P energy: -7.092 tors. eta vs tors. theta energy: -3.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -82.141111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.141111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.141111 (E_RNA) where: Base-Base interactions energy: -34.299 where: short stacking energy: -31.308 Base-Backbone interact. energy: -0.212 local terms energy: -47.630093 where: bonds (distance) C4'-P energy: -12.720 bonds (distance) P-C4' energy: -15.082 flat angles C4'-P-C4' energy: -11.896 flat angles P-C4'-P energy: -6.587 tors. eta vs tors. theta energy: -1.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -262.801603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.801603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.801603 (E_RNA) where: Base-Base interactions energy: -189.333 where: short stacking energy: -68.592 Base-Backbone interact. energy: -0.720 local terms energy: -72.748553 where: bonds (distance) C4'-P energy: -12.036 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -16.404 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -15.945 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: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -266.676960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.676960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.676960 (E_RNA) where: Base-Base interactions energy: -193.339 where: short stacking energy: -67.193 Base-Backbone interact. energy: -0.130 local terms energy: -73.207800 where: bonds (distance) C4'-P energy: -11.991 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -15.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -265.064777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.064777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.064777 (E_RNA) where: Base-Base interactions energy: -187.363 where: short stacking energy: -78.527 Base-Backbone interact. energy: -0.046 local terms energy: -77.655958 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -15.571 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -11.776 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: 4, replica: 5 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -257.140602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.140602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.140602 (E_RNA) where: Base-Base interactions energy: -185.609 where: short stacking energy: -76.699 Base-Backbone interact. energy: -0.001 local terms energy: -71.530333 where: bonds (distance) C4'-P energy: -12.219 bonds (distance) P-C4' energy: -11.810 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: -19.290 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: 5, replica: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -251.828072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.828072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.828072 (E_RNA) where: Base-Base interactions energy: -187.130 where: short stacking energy: -63.432 Base-Backbone interact. energy: -0.568 local terms energy: -64.130783 where: bonds (distance) C4'-P energy: -9.872 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -16.205 flat angles P-C4'-P energy: -8.719 tors. eta vs tors. theta energy: -12.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -239.492001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.492001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.492001 (E_RNA) where: Base-Base interactions energy: -168.196 where: short stacking energy: -66.104 Base-Backbone interact. energy: -0.007 local terms energy: -71.289655 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -7.236 tors. eta vs tors. theta energy: -19.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -239.532710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.532710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.532710 (E_RNA) where: Base-Base interactions energy: -173.999 where: short stacking energy: -69.786 Base-Backbone interact. energy: -0.103 local terms energy: -65.430469 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -11.120 flat angles C4'-P-C4' energy: -13.179 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -17.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -116.279843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.279843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.279843 (E_RNA) where: Base-Base interactions energy: -59.590 where: short stacking energy: -39.810 Base-Backbone interact. energy: -0.165 local terms energy: -56.525201 where: bonds (distance) C4'-P energy: -12.908 bonds (distance) P-C4' energy: -11.264 flat angles C4'-P-C4' energy: -13.643 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -8.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -76.724591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.724591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.724591 (E_RNA) where: Base-Base interactions energy: -31.563 where: short stacking energy: -31.563 Base-Backbone interact. energy: -0.266 local terms energy: -44.895168 where: bonds (distance) C4'-P energy: -11.860 bonds (distance) P-C4' energy: -12.605 flat angles C4'-P-C4' energy: -8.823 flat angles P-C4'-P energy: -7.703 tors. eta vs tors. theta energy: -3.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -73.555447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.555447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.555447 (E_RNA) where: Base-Base interactions energy: -26.068 where: short stacking energy: -19.995 Base-Backbone interact. energy: -0.173 local terms energy: -47.314259 where: bonds (distance) C4'-P energy: -5.081 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -13.627 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -2.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -268.604754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.604754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.604754 (E_RNA) where: Base-Base interactions energy: -188.706 where: short stacking energy: -71.313 Base-Backbone interact. energy: -0.675 local terms energy: -79.223684 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -16.845 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -17.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -255.119318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.119318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.119318 (E_RNA) where: Base-Base interactions energy: -178.303 where: short stacking energy: -64.263 Base-Backbone interact. energy: -0.002 local terms energy: -76.814536 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -15.793 flat angles C4'-P-C4' energy: -16.479 flat angles P-C4'-P energy: -8.348 tors. eta vs tors. theta energy: -21.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -251.179876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.179876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.179876 (E_RNA) where: Base-Base interactions energy: -176.180 where: short stacking energy: -65.993 Base-Backbone interact. energy: -0.134 local terms energy: -74.865818 where: bonds (distance) C4'-P energy: -12.489 bonds (distance) P-C4' energy: -15.526 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -16.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -250.564465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.564465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.564465 (E_RNA) where: Base-Base interactions energy: -181.747 where: short stacking energy: -64.961 Base-Backbone interact. energy: -0.188 local terms energy: -68.628802 where: bonds (distance) C4'-P energy: -14.212 bonds (distance) P-C4' energy: -12.007 flat angles C4'-P-C4' energy: -14.049 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -16.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -249.482260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.482260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.482260 (E_RNA) where: Base-Base interactions energy: -172.069 where: short stacking energy: -66.780 Base-Backbone interact. energy: -0.001 local terms energy: -77.412134 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -14.166 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -18.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -242.629852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.629852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.629852 (E_RNA) where: Base-Base interactions energy: -172.489 where: short stacking energy: -67.828 Base-Backbone interact. energy: -0.002 local terms energy: -70.138753 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -15.213 flat angles P-C4'-P energy: -5.848 tors. eta vs tors. theta energy: -19.898 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: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -235.990322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.990322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.990322 (E_RNA) where: Base-Base interactions energy: -169.197 where: short stacking energy: -69.148 Base-Backbone interact. energy: -0.010 local terms energy: -66.782981 where: bonds (distance) C4'-P energy: -12.016 bonds (distance) P-C4' energy: -11.591 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -17.417 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: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -109.880411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.880411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.880411 (E_RNA) where: Base-Base interactions energy: -56.193 where: short stacking energy: -31.907 Base-Backbone interact. energy: 0.428 local terms energy: -54.115383 where: bonds (distance) C4'-P energy: -12.923 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -12.973 flat angles P-C4'-P energy: -7.863 tors. eta vs tors. theta energy: -3.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -73.803885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.803885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.803885 (E_RNA) where: Base-Base interactions energy: -16.201 where: short stacking energy: -16.201 Base-Backbone interact. energy: 0.114 local terms energy: -57.717356 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -0.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -82.078683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.078683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.078683 (E_RNA) where: Base-Base interactions energy: -29.989 where: short stacking energy: -19.405 Base-Backbone interact. energy: 0.072 local terms energy: -52.161811 where: bonds (distance) C4'-P energy: -12.972 bonds (distance) P-C4' energy: -13.296 flat angles C4'-P-C4' energy: -11.357 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -4.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -275.635906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.635906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.635906 (E_RNA) where: Base-Base interactions energy: -198.498 where: short stacking energy: -80.563 Base-Backbone interact. energy: -0.038 local terms energy: -77.100291 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -13.794 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -7.757 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: 2, replica: 2 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -265.517798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.517798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.517798 (E_RNA) where: Base-Base interactions energy: -193.879 where: short stacking energy: -68.693 Base-Backbone interact. energy: -0.072 local terms energy: -71.566887 where: bonds (distance) C4'-P energy: -15.378 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -6.886 tors. eta vs tors. theta energy: -15.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -258.236487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.236487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.236487 (E_RNA) where: Base-Base interactions energy: -177.210 where: short stacking energy: -75.782 Base-Backbone interact. energy: -0.646 local terms energy: -80.381200 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -18.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -250.686926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.686926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.686926 (E_RNA) where: Base-Base interactions energy: -186.153 where: short stacking energy: -72.129 Base-Backbone interact. energy: -0.186 local terms energy: -64.348107 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -12.170 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: -13.003 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: 172 Temperature: 1.100000 Total energy: -255.442863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.442863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.442863 (E_RNA) where: Base-Base interactions energy: -184.900 where: short stacking energy: -77.780 Base-Backbone interact. energy: -0.194 local terms energy: -70.348844 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -15.352 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -0.363 tors. eta vs tors. theta energy: -20.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -242.306718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.306718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.306718 (E_RNA) where: Base-Base interactions energy: -169.470 where: short stacking energy: -72.856 Base-Backbone interact. energy: -0.001 local terms energy: -72.836131 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -13.096 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -18.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -242.112174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.112174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.112174 (E_RNA) where: Base-Base interactions energy: -171.317 where: short stacking energy: -67.002 Base-Backbone interact. energy: -0.022 local terms energy: -70.772775 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -12.858 flat angles C4'-P-C4' energy: -17.114 flat angles P-C4'-P energy: -11.062 tors. eta vs tors. theta energy: -17.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -94.687118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.687118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.687118 (E_RNA) where: Base-Base interactions energy: -37.298 where: short stacking energy: -37.298 Base-Backbone interact. energy: 0.693 local terms energy: -58.082424 where: bonds (distance) C4'-P energy: -13.750 bonds (distance) P-C4' energy: -15.126 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -7.531 tors. eta vs tors. theta energy: -7.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -85.924176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.924176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.924176 (E_RNA) where: Base-Base interactions energy: -29.795 where: short stacking energy: -24.280 Base-Backbone interact. energy: -0.554 local terms energy: -55.575522 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -14.403 flat angles C4'-P-C4' energy: -11.197 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -4.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -76.193554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.193554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.193554 (E_RNA) where: Base-Base interactions energy: -31.913 where: short stacking energy: -30.341 Base-Backbone interact. energy: -0.149 local terms energy: -44.131290 where: bonds (distance) C4'-P energy: -10.600 bonds (distance) P-C4' energy: -13.702 flat angles C4'-P-C4' energy: -6.310 flat angles P-C4'-P energy: -5.335 tors. eta vs tors. theta energy: -8.184 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: 6 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -268.875630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.875630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.875630 (E_RNA) where: Base-Base interactions energy: -192.984 where: short stacking energy: -74.659 Base-Backbone interact. energy: -0.110 local terms energy: -75.782214 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -9.125 tors. eta vs tors. theta energy: -21.789 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: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -259.307918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.307918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.307918 (E_RNA) where: Base-Base interactions energy: -180.179 where: short stacking energy: -70.265 Base-Backbone interact. energy: -0.092 local terms energy: -79.036736 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -23.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -251.717279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.717279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.717279 (E_RNA) where: Base-Base interactions energy: -182.513 where: short stacking energy: -66.660 Base-Backbone interact. energy: 0.167 local terms energy: -69.371325 where: bonds (distance) C4'-P energy: -13.776 bonds (distance) P-C4' energy: -14.816 flat angles C4'-P-C4' energy: -12.327 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -16.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -251.109799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.109799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.109799 (E_RNA) where: Base-Base interactions energy: -180.428 where: short stacking energy: -73.149 Base-Backbone interact. energy: -0.004 local terms energy: -70.678118 where: bonds (distance) C4'-P energy: -11.532 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -14.747 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: -17.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -247.558468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.558468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.558468 (E_RNA) where: Base-Base interactions energy: -182.267 where: short stacking energy: -63.638 Base-Backbone interact. energy: -0.058 local terms energy: -65.233558 where: bonds (distance) C4'-P energy: -13.036 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -4.500 tors. eta vs tors. theta energy: -15.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -241.854715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.854715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.854715 (E_RNA) where: Base-Base interactions energy: -170.890 where: short stacking energy: -78.007 Base-Backbone interact. energy: -0.054 local terms energy: -70.910342 where: bonds (distance) C4'-P energy: -12.819 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -12.285 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -18.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -235.267959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.267959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.267959 (E_RNA) where: Base-Base interactions energy: -169.398 where: short stacking energy: -66.089 Base-Backbone interact. energy: -0.166 local terms energy: -65.703595 where: bonds (distance) C4'-P energy: -11.148 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -10.186 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: -21.326 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: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -92.955008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.955008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.955008 (E_RNA) where: Base-Base interactions energy: -53.696 where: short stacking energy: -19.330 Base-Backbone interact. energy: -0.678 local terms energy: -38.581363 where: bonds (distance) C4'-P energy: -10.074 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -12.475 flat angles P-C4'-P energy: -2.446 tors. eta vs tors. theta energy: 1.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -74.451710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.451710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.451710 (E_RNA) where: Base-Base interactions energy: -22.157 where: short stacking energy: -21.457 Base-Backbone interact. energy: -0.211 local terms energy: -52.082989 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -10.951 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -0.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -86.759450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.759450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.759450 (E_RNA) where: Base-Base interactions energy: -32.459 where: short stacking energy: -31.944 Base-Backbone interact. energy: -0.156 local terms energy: -54.144246 where: bonds (distance) C4'-P energy: -12.075 bonds (distance) P-C4' energy: -14.703 flat angles C4'-P-C4' energy: -13.423 flat angles P-C4'-P energy: -8.172 tors. eta vs tors. theta energy: -5.771 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: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -258.699875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.699875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.699875 (E_RNA) where: Base-Base interactions energy: -180.311 where: short stacking energy: -72.970 Base-Backbone interact. energy: -0.095 local terms energy: -78.294232 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -14.247 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -11.253 tors. eta vs tors. theta energy: -20.630 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: 2, replica: 6 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -262.928500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.928500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.928500 (E_RNA) where: Base-Base interactions energy: -183.994 where: short stacking energy: -67.974 Base-Backbone interact. energy: -0.061 local terms energy: -78.873639 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -15.624 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -16.567 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: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -256.316792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.316792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.316792 (E_RNA) where: Base-Base interactions energy: -190.696 where: short stacking energy: -73.738 Base-Backbone interact. energy: -0.213 local terms energy: -65.407977 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -13.410 flat angles P-C4'-P energy: -3.589 tors. eta vs tors. theta energy: -16.899 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: 2 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -258.529543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.529543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.529543 (E_RNA) where: Base-Base interactions energy: -187.721 where: short stacking energy: -70.070 Base-Backbone interact. energy: -0.087 local terms energy: -70.721991 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: -15.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -243.007784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.007784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.007784 (E_RNA) where: Base-Base interactions energy: -186.279 where: short stacking energy: -67.056 Base-Backbone interact. energy: -0.082 local terms energy: -56.647122 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -11.397 flat angles C4'-P-C4' energy: -12.747 flat angles P-C4'-P energy: -0.100 tors. eta vs tors. theta energy: -17.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -239.150312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.150312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.150312 (E_RNA) where: Base-Base interactions energy: -173.708 where: short stacking energy: -61.874 Base-Backbone interact. energy: -0.135 local terms energy: -65.307767 where: bonds (distance) C4'-P energy: -11.991 bonds (distance) P-C4' energy: -15.372 flat angles C4'-P-C4' energy: -14.342 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -12.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -249.526681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.526681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.526681 (E_RNA) where: Base-Base interactions energy: -176.307 where: short stacking energy: -70.398 Base-Backbone interact. energy: -0.053 local terms energy: -73.166792 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -14.605 flat angles C4'-P-C4' energy: -14.462 flat angles P-C4'-P energy: -10.669 tors. eta vs tors. theta energy: -18.430 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: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -88.400286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.400286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.400286 (E_RNA) where: Base-Base interactions energy: -47.135 where: short stacking energy: -31.072 Base-Backbone interact. energy: -0.029 local terms energy: -41.235575 where: bonds (distance) C4'-P energy: -11.972 bonds (distance) P-C4' energy: -11.875 flat angles C4'-P-C4' energy: -6.916 flat angles P-C4'-P energy: -5.794 tors. eta vs tors. theta energy: -4.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -95.360598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.360598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.360598 (E_RNA) where: Base-Base interactions energy: -59.721 where: short stacking energy: -22.059 Base-Backbone interact. energy: -0.029 local terms energy: -35.610514 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -11.269 flat angles C4'-P-C4' energy: -7.657 flat angles P-C4'-P energy: -1.766 tors. eta vs tors. theta energy: -1.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -73.567869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.567869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.567869 (E_RNA) where: Base-Base interactions energy: -23.250 where: short stacking energy: -16.167 Base-Backbone interact. energy: -0.062 local terms energy: -50.256117 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -12.995 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -9.364 tors. eta vs tors. theta energy: 2.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -261.676272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.676272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.676272 (E_RNA) where: Base-Base interactions energy: -190.767 where: short stacking energy: -77.938 Base-Backbone interact. energy: -0.024 local terms energy: -70.884443 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -8.636 tors. eta vs tors. theta energy: -17.381 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: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -269.181537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.181537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.181537 (E_RNA) where: Base-Base interactions energy: -195.194 where: short stacking energy: -76.864 Base-Backbone interact. energy: -0.124 local terms energy: -73.863033 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -13.092 flat angles P-C4'-P energy: -5.181 tors. eta vs tors. theta energy: -21.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -261.426860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.426860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.426860 (E_RNA) where: Base-Base interactions energy: -181.558 where: short stacking energy: -75.759 Base-Backbone interact. energy: -0.023 local terms energy: -79.845792 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -14.274 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -20.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -256.247570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.247570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.247570 (E_RNA) where: Base-Base interactions energy: -184.707 where: short stacking energy: -64.843 Base-Backbone interact. energy: -0.281 local terms energy: -71.259960 where: bonds (distance) C4'-P energy: -10.074 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -17.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -246.985179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.985179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.985179 (E_RNA) where: Base-Base interactions energy: -177.677 where: short stacking energy: -63.510 Base-Backbone interact. energy: -0.171 local terms energy: -69.136310 where: bonds (distance) C4'-P energy: -13.431 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -6.451 tors. eta vs tors. theta energy: -17.182 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: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -246.911670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.911670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.911670 (E_RNA) where: Base-Base interactions energy: -172.908 where: short stacking energy: -67.681 Base-Backbone interact. energy: -0.014 local terms energy: -73.989833 where: bonds (distance) C4'-P energy: -12.120 bonds (distance) P-C4' energy: -15.895 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -9.689 tors. eta vs tors. theta energy: -19.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -235.947378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.947378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.947378 (E_RNA) where: Base-Base interactions energy: -166.746 where: short stacking energy: -60.993 Base-Backbone interact. energy: -0.078 local terms energy: -69.122791 where: bonds (distance) C4'-P energy: -10.841 bonds (distance) P-C4' energy: -12.093 flat angles C4'-P-C4' energy: -16.506 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -17.025 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: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -83.342794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.342794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.342794 (E_RNA) where: Base-Base interactions energy: -37.810 where: short stacking energy: -25.297 Base-Backbone interact. energy: -0.106 local terms energy: -45.427189 where: bonds (distance) C4'-P energy: -12.202 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -9.200 flat angles P-C4'-P energy: -8.097 tors. eta vs tors. theta energy: -1.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -84.868322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.868322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.868322 (E_RNA) where: Base-Base interactions energy: -41.079 where: short stacking energy: -20.693 Base-Backbone interact. energy: -0.272 local terms energy: -43.517163 where: bonds (distance) C4'-P energy: -9.863 bonds (distance) P-C4' energy: -12.318 flat angles C4'-P-C4' energy: -15.005 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: 5.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -84.925870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.925870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.925870 (E_RNA) where: Base-Base interactions energy: -32.893 where: short stacking energy: -32.374 Base-Backbone interact. energy: -0.240 local terms energy: -51.793540 where: bonds (distance) C4'-P energy: -12.479 bonds (distance) P-C4' energy: -13.765 flat angles C4'-P-C4' energy: -9.199 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -6.913 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: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -259.871729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.871729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.871729 (E_RNA) where: Base-Base interactions energy: -184.897 where: short stacking energy: -78.561 Base-Backbone interact. energy: -0.000 local terms energy: -74.974044 where: bonds (distance) C4'-P energy: -12.736 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -22.250 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: 1 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -256.875928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.875928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.875928 (E_RNA) where: Base-Base interactions energy: -181.267 where: short stacking energy: -68.080 Base-Backbone interact. energy: -0.672 local terms energy: -74.936923 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -19.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -261.518126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.518126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.518126 (E_RNA) where: Base-Base interactions energy: -186.098 where: short stacking energy: -78.924 Base-Backbone interact. energy: -0.032 local terms energy: -75.387507 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -13.499 flat angles C4'-P-C4' energy: -16.488 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -20.483 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: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -247.174995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.174995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.174995 (E_RNA) where: Base-Base interactions energy: -178.053 where: short stacking energy: -72.241 Base-Backbone interact. energy: -0.003 local terms energy: -69.118881 where: bonds (distance) C4'-P energy: -10.873 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -15.008 flat angles P-C4'-P energy: -6.403 tors. eta vs tors. theta energy: -20.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -249.904705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.904705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.904705 (E_RNA) where: Base-Base interactions energy: -175.907 where: short stacking energy: -71.442 Base-Backbone interact. energy: -0.101 local terms energy: -73.895986 where: bonds (distance) C4'-P energy: -12.942 bonds (distance) P-C4' energy: -15.073 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -20.378 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: 6, replica: 2 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -242.676704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.676704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.676704 (E_RNA) where: Base-Base interactions energy: -173.990 where: short stacking energy: -62.918 Base-Backbone interact. energy: -0.445 local terms energy: -68.241298 where: bonds (distance) C4'-P energy: -9.618 bonds (distance) P-C4' energy: -14.877 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -14.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -248.696450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.696450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.696450 (E_RNA) where: Base-Base interactions energy: -179.050 where: short stacking energy: -59.635 Base-Backbone interact. energy: -0.183 local terms energy: -69.463710 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -13.011 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -15.846 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: 7 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -94.464781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.464781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.464781 (E_RNA) where: Base-Base interactions energy: -38.434 where: short stacking energy: -37.466 Base-Backbone interact. energy: -0.292 local terms energy: -55.738888 where: bonds (distance) C4'-P energy: -9.147 bonds (distance) P-C4' energy: -13.095 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -8.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -86.027730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.027730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.027730 (E_RNA) where: Base-Base interactions energy: -49.593 where: short stacking energy: -24.911 Base-Backbone interact. energy: -0.207 local terms energy: -36.227449 where: bonds (distance) C4'-P energy: -8.140 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -10.400 flat angles P-C4'-P energy: -1.972 tors. eta vs tors. theta energy: -0.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -75.542954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.542954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.542954 (E_RNA) where: Base-Base interactions energy: -23.001 where: short stacking energy: -23.001 Base-Backbone interact. energy: -0.184 local terms energy: -52.358026 where: bonds (distance) C4'-P energy: -8.533 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -15.573 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -2.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -268.122146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.122146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.122146 (E_RNA) where: Base-Base interactions energy: -187.660 where: short stacking energy: -80.033 Base-Backbone interact. energy: -0.005 local terms energy: -80.456848 where: bonds (distance) C4'-P energy: -11.942 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -22.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -260.802379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.802379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.802379 (E_RNA) where: Base-Base interactions energy: -180.780 where: short stacking energy: -78.300 Base-Backbone interact. energy: -0.004 local terms energy: -80.018254 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -13.403 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: 3, replica: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -254.449665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.449665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.449665 (E_RNA) where: Base-Base interactions energy: -182.522 where: short stacking energy: -67.386 Base-Backbone interact. energy: -0.060 local terms energy: -71.867957 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -19.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -249.676456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.676456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.676456 (E_RNA) where: Base-Base interactions energy: -176.138 where: short stacking energy: -71.207 Base-Backbone interact. energy: -0.179 local terms energy: -73.358677 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -15.570 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -17.598 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: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -244.763533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.763533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.763533 (E_RNA) where: Base-Base interactions energy: -178.569 where: short stacking energy: -65.221 Base-Backbone interact. energy: -0.793 local terms energy: -65.401880 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -5.767 tors. eta vs tors. theta energy: -12.259 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: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -250.293669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.293669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.293669 (E_RNA) where: Base-Base interactions energy: -178.371 where: short stacking energy: -62.913 Base-Backbone interact. energy: -0.200 local terms energy: -71.722591 where: bonds (distance) C4'-P energy: -12.463 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -15.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -225.343986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.343986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.343986 (E_RNA) where: Base-Base interactions energy: -160.521 where: short stacking energy: -55.456 Base-Backbone interact. energy: -0.914 local terms energy: -63.909165 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -12.798 flat angles C4'-P-C4' energy: -15.288 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: -13.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -96.029320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.029320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.029320 (E_RNA) where: Base-Base interactions energy: -44.340 where: short stacking energy: -35.081 Base-Backbone interact. energy: -0.112 local terms energy: -51.577315 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -13.509 flat angles P-C4'-P energy: -0.743 tors. eta vs tors. theta energy: -6.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -84.580494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.580494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.580494 (E_RNA) where: Base-Base interactions energy: -33.478 where: short stacking energy: -25.036 Base-Backbone interact. energy: -0.130 local terms energy: -50.972282 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -12.078 flat angles P-C4'-P energy: -9.686 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: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -82.174387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.174387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.174387 (E_RNA) where: Base-Base interactions energy: -26.349 where: short stacking energy: -25.944 Base-Backbone interact. energy: -0.228 local terms energy: -55.597218 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: 0.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -266.333829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.333829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.333829 (E_RNA) where: Base-Base interactions energy: -186.485 where: short stacking energy: -83.427 Base-Backbone interact. energy: -0.000 local terms energy: -79.848831 where: bonds (distance) C4'-P energy: -13.973 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -16.026 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -20.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -261.870710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.870710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.870710 (E_RNA) where: Base-Base interactions energy: -183.345 where: short stacking energy: -73.444 Base-Backbone interact. energy: -0.114 local terms energy: -78.411875 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -16.087 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -11.528 tors. eta vs tors. theta energy: -19.441 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: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -258.820454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.820454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.820454 (E_RNA) where: Base-Base interactions energy: -191.708 where: short stacking energy: -74.616 Base-Backbone interact. energy: -0.003 local terms energy: -67.109396 where: bonds (distance) C4'-P energy: -10.563 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -6.963 tors. eta vs tors. theta energy: -18.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -249.165842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.165842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.165842 (E_RNA) where: Base-Base interactions energy: -170.879 where: short stacking energy: -71.682 Base-Backbone interact. energy: -0.207 local terms energy: -78.079613 where: bonds (distance) C4'-P energy: -14.069 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -20.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -248.620677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.620677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.620677 (E_RNA) where: Base-Base interactions energy: -182.691 where: short stacking energy: -69.669 Base-Backbone interact. energy: -0.099 local terms energy: -65.829705 where: bonds (distance) C4'-P energy: -8.236 bonds (distance) P-C4' energy: -13.756 flat angles C4'-P-C4' energy: -16.696 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: -13.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -249.163264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.163264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.163264 (E_RNA) where: Base-Base interactions energy: -185.130 where: short stacking energy: -68.606 Base-Backbone interact. energy: -0.121 local terms energy: -63.911952 where: bonds (distance) C4'-P energy: -10.961 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -14.431 flat angles P-C4'-P energy: -6.344 tors. eta vs tors. theta energy: -15.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -234.629037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.629037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.629037 (E_RNA) where: Base-Base interactions energy: -164.079 where: short stacking energy: -64.866 Base-Backbone interact. energy: 0.281 local terms energy: -70.831379 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -15.086 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -14.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -77.055278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.055278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.055278 (E_RNA) where: Base-Base interactions energy: -22.375 where: short stacking energy: -21.656 Base-Backbone interact. energy: -0.106 local terms energy: -54.574238 where: bonds (distance) C4'-P energy: -12.808 bonds (distance) P-C4' energy: -13.210 flat angles C4'-P-C4' energy: -14.294 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -1.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -83.884724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.884724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.884724 (E_RNA) where: Base-Base interactions energy: -38.093 where: short stacking energy: -36.928 Base-Backbone interact. energy: 2.334 local terms energy: -48.125481 where: bonds (distance) C4'-P energy: -7.016 bonds (distance) P-C4' energy: -14.304 flat angles C4'-P-C4' energy: -10.722 flat angles P-C4'-P energy: -5.582 tors. eta vs tors. theta energy: -10.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -71.131497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.131497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.131497 (E_RNA) where: Base-Base interactions energy: -21.798 where: short stacking energy: -21.798 Base-Backbone interact. energy: -0.256 local terms energy: -49.077273 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -11.880 flat angles C4'-P-C4' energy: -14.457 flat angles P-C4'-P energy: -9.717 tors. eta vs tors. theta energy: -0.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -269.119056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.119056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.119056 (E_RNA) where: Base-Base interactions energy: -186.243 where: short stacking energy: -79.310 Base-Backbone interact. energy: -0.003 local terms energy: -82.873441 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -18.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -260.391823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.391823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.391823 (E_RNA) where: Base-Base interactions energy: -180.402 where: short stacking energy: -78.268 Base-Backbone interact. energy: -0.255 local terms energy: -79.735237 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -20.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -256.486972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.486972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.486972 (E_RNA) where: Base-Base interactions energy: -182.004 where: short stacking energy: -76.314 Base-Backbone interact. energy: -0.061 local terms energy: -74.421910 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -11.925 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -19.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -264.860538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.860538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.860538 (E_RNA) where: Base-Base interactions energy: -192.510 where: short stacking energy: -65.881 Base-Backbone interact. energy: -0.120 local terms energy: -72.230645 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -6.723 tors. eta vs tors. theta energy: -16.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -251.869161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.869161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.869161 (E_RNA) where: Base-Base interactions energy: -178.774 where: short stacking energy: -76.247 Base-Backbone interact. energy: -0.001 local terms energy: -73.094668 where: bonds (distance) C4'-P energy: -11.263 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -7.530 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: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -242.549841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.549841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.549841 (E_RNA) where: Base-Base interactions energy: -175.821 where: short stacking energy: -62.534 Base-Backbone interact. energy: -0.083 local terms energy: -66.645055 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -16.628 flat angles C4'-P-C4' energy: -13.029 flat angles P-C4'-P energy: -6.646 tors. eta vs tors. theta energy: -14.023 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: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -231.492615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.492615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.492615 (E_RNA) where: Base-Base interactions energy: -159.752 where: short stacking energy: -59.883 Base-Backbone interact. energy: 0.479 local terms energy: -72.219631 where: bonds (distance) C4'-P energy: -10.944 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -18.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -107.200117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.200117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.200117 (E_RNA) where: Base-Base interactions energy: -66.270 where: short stacking energy: -36.092 Base-Backbone interact. energy: -0.523 local terms energy: -40.407652 where: bonds (distance) C4'-P energy: -9.648 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -8.059 flat angles P-C4'-P energy: -7.246 tors. eta vs tors. theta energy: -1.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -86.661624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.661624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.661624 (E_RNA) where: Base-Base interactions energy: -44.852 where: short stacking energy: -28.031 Base-Backbone interact. energy: -0.589 local terms energy: -41.220236 where: bonds (distance) C4'-P energy: -11.495 bonds (distance) P-C4' energy: -9.481 flat angles C4'-P-C4' energy: -10.829 flat angles P-C4'-P energy: -5.758 tors. eta vs tors. theta energy: -3.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -80.040143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.040143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.040143 (E_RNA) where: Base-Base interactions energy: -29.499 where: short stacking energy: -27.728 Base-Backbone interact. energy: 0.712 local terms energy: -51.253041 where: bonds (distance) C4'-P energy: -12.233 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -10.491 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -4.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -266.017788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.017788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.017788 (E_RNA) where: Base-Base interactions energy: -183.153 where: short stacking energy: -74.343 Base-Backbone interact. energy: -0.001 local terms energy: -82.863382 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -20.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -256.774330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.774330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.774330 (E_RNA) where: Base-Base interactions energy: -175.722 where: short stacking energy: -77.024 Base-Backbone interact. energy: -0.069 local terms energy: -80.982991 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -22.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -257.277766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.277766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.277766 (E_RNA) where: Base-Base interactions energy: -185.026 where: short stacking energy: -63.693 Base-Backbone interact. energy: -0.129 local terms energy: -72.122074 where: bonds (distance) C4'-P energy: -10.164 bonds (distance) P-C4' energy: -16.100 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -12.214 tors. eta vs tors. theta energy: -16.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -250.869066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.869066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.869066 (E_RNA) where: Base-Base interactions energy: -180.699 where: short stacking energy: -75.728 Base-Backbone interact. energy: -0.001 local terms energy: -70.168722 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -14.037 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -15.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -243.385429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.385429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.385429 (E_RNA) where: Base-Base interactions energy: -176.852 where: short stacking energy: -74.612 Base-Backbone interact. energy: -0.090 local terms energy: -66.442848 where: bonds (distance) C4'-P energy: -3.738 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -20.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -245.875608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.875608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.875608 (E_RNA) where: Base-Base interactions energy: -172.514 where: short stacking energy: -63.146 Base-Backbone interact. energy: -0.317 local terms energy: -73.044709 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -15.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -241.079455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.079455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.079455 (E_RNA) where: Base-Base interactions energy: -167.080 where: short stacking energy: -66.586 Base-Backbone interact. energy: -0.001 local terms energy: -73.997670 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -13.611 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -9.040 tors. eta vs tors. theta energy: -19.938 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: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -143.571606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.571606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.571606 (E_RNA) where: Base-Base interactions energy: -84.913 where: short stacking energy: -43.018 Base-Backbone interact. energy: -0.185 local terms energy: -58.472825 where: bonds (distance) C4'-P energy: -10.480 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -15.355 flat angles P-C4'-P energy: -6.158 tors. eta vs tors. theta energy: -10.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -84.438046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.438046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.438046 (E_RNA) where: Base-Base interactions energy: -36.346 where: short stacking energy: -27.733 Base-Backbone interact. energy: -0.146 local terms energy: -47.945645 where: bonds (distance) C4'-P energy: -12.111 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -10.839 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: 10, replica: 4 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -84.966268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.966268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.966268 (E_RNA) where: Base-Base interactions energy: -31.256 where: short stacking energy: -16.661 Base-Backbone interact. energy: -0.281 local terms energy: -53.429346 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -13.231 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: 1.697 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: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -260.661242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.661242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.661242 (E_RNA) where: Base-Base interactions energy: -180.983 where: short stacking energy: -74.720 Base-Backbone interact. energy: -0.046 local terms energy: -79.631672 where: bonds (distance) C4'-P energy: -13.883 bonds (distance) P-C4' energy: -16.820 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -11.105 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: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -253.513383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.513383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.513383 (E_RNA) where: Base-Base interactions energy: -183.246 where: short stacking energy: -68.879 Base-Backbone interact. energy: -0.107 local terms energy: -70.160347 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -7.204 tors. eta vs tors. theta energy: -19.210 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: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -263.594987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.594987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.594987 (E_RNA) where: Base-Base interactions energy: -187.215 where: short stacking energy: -78.576 Base-Backbone interact. energy: -0.076 local terms energy: -76.304139 where: bonds (distance) C4'-P energy: -12.522 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: -20.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -250.656208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.656208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.656208 (E_RNA) where: Base-Base interactions energy: -181.775 where: short stacking energy: -75.735 Base-Backbone interact. energy: -0.067 local terms energy: -68.813627 where: bonds (distance) C4'-P energy: -13.215 bonds (distance) P-C4' energy: -13.622 flat angles C4'-P-C4' energy: -14.830 flat angles P-C4'-P energy: -6.702 tors. eta vs tors. theta energy: -20.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -244.137940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.137940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.137940 (E_RNA) where: Base-Base interactions energy: -166.011 where: short stacking energy: -67.958 Base-Backbone interact. energy: -0.003 local terms energy: -78.123312 where: bonds (distance) C4'-P energy: -13.406 bonds (distance) P-C4' energy: -17.151 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -11.816 tors. eta vs tors. theta energy: -19.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -246.319421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.319421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.319421 (E_RNA) where: Base-Base interactions energy: -181.485 where: short stacking energy: -67.484 Base-Backbone interact. energy: -0.368 local terms energy: -64.467238 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -13.173 flat angles C4'-P-C4' energy: -9.542 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -17.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -226.334311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.334311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.334311 (E_RNA) where: Base-Base interactions energy: -164.173 where: short stacking energy: -56.762 Base-Backbone interact. energy: -0.116 local terms energy: -62.045910 where: bonds (distance) C4'-P energy: -12.197 bonds (distance) P-C4' energy: -10.702 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -11.905 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: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -82.586534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.586534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.586534 (E_RNA) where: Base-Base interactions energy: -30.446 where: short stacking energy: -23.823 Base-Backbone interact. energy: -0.047 local terms energy: -52.093224 where: bonds (distance) C4'-P energy: -11.270 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -6.069 tors. eta vs tors. theta energy: -1.729 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: 9, replica: 7 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -143.325472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.325472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.325472 (E_RNA) where: Base-Base interactions energy: -91.085 where: short stacking energy: -45.270 Base-Backbone interact. energy: -0.161 local terms energy: -52.079659 where: bonds (distance) C4'-P energy: -8.465 bonds (distance) P-C4' energy: -10.331 flat angles C4'-P-C4' energy: -13.103 flat angles P-C4'-P energy: -9.605 tors. eta vs tors. theta energy: -10.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -83.740537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.740537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.740537 (E_RNA) where: Base-Base interactions energy: -32.511 where: short stacking energy: -21.497 Base-Backbone interact. energy: -0.235 local terms energy: -50.995375 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -15.093 flat angles C4'-P-C4' energy: -11.676 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -0.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -262.001022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.001022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.001022 (E_RNA) where: Base-Base interactions energy: -180.223 where: short stacking energy: -68.996 Base-Backbone interact. energy: -0.075 local terms energy: -81.703008 where: bonds (distance) C4'-P energy: -15.402 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -12.129 tors. eta vs tors. theta energy: -19.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -268.206009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.206009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.206009 (E_RNA) where: Base-Base interactions energy: -192.978 where: short stacking energy: -75.611 Base-Backbone interact. energy: -0.026 local terms energy: -75.201737 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -14.880 flat angles P-C4'-P energy: -7.545 tors. eta vs tors. theta energy: -21.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -265.659749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.659749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.659749 (E_RNA) where: Base-Base interactions energy: -192.218 where: short stacking energy: -75.942 Base-Backbone interact. energy: -0.075 local terms energy: -73.366184 where: bonds (distance) C4'-P energy: -12.658 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -7.480 tors. eta vs tors. theta energy: -20.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -251.945910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.945910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.945910 (E_RNA) where: Base-Base interactions energy: -179.304 where: short stacking energy: -78.664 Base-Backbone interact. energy: -0.001 local terms energy: -72.641236 where: bonds (distance) C4'-P energy: -11.212 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -17.661 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: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -253.055756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.055756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.055756 (E_RNA) where: Base-Base interactions energy: -180.899 where: short stacking energy: -71.676 Base-Backbone interact. energy: -0.127 local terms energy: -72.029933 where: bonds (distance) C4'-P energy: -14.225 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -11.794 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -19.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -243.576718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.576718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.576718 (E_RNA) where: Base-Base interactions energy: -174.490 where: short stacking energy: -69.038 Base-Backbone interact. energy: 0.399 local terms energy: -69.485164 where: bonds (distance) C4'-P energy: -14.598 bonds (distance) P-C4' energy: -12.220 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -16.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -225.457959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.457959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.457959 (E_RNA) where: Base-Base interactions energy: -172.402 where: short stacking energy: -62.309 Base-Backbone interact. energy: 0.201 local terms energy: -53.257179 where: bonds (distance) C4'-P energy: -12.858 bonds (distance) P-C4' energy: -6.478 flat angles C4'-P-C4' energy: -10.640 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -12.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -86.963271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.963271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.963271 (E_RNA) where: Base-Base interactions energy: -46.578 where: short stacking energy: -21.898 Base-Backbone interact. energy: -0.066 local terms energy: -40.318762 where: bonds (distance) C4'-P energy: -12.186 bonds (distance) P-C4' energy: -11.048 flat angles C4'-P-C4' energy: -15.748 flat angles P-C4'-P energy: -1.992 tors. eta vs tors. theta energy: 0.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -156.155249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.155249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.155249 (E_RNA) where: Base-Base interactions energy: -96.907 where: short stacking energy: -56.763 Base-Backbone interact. energy: -0.049 local terms energy: -59.199709 where: bonds (distance) C4'-P energy: -12.384 bonds (distance) P-C4' energy: -12.053 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -6.190 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: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -91.015424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.015424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.015424 (E_RNA) where: Base-Base interactions energy: -45.483 where: short stacking energy: -20.414 Base-Backbone interact. energy: -0.212 local terms energy: -45.321251 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -13.630 flat angles P-C4'-P energy: -0.868 tors. eta vs tors. theta energy: -3.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -264.887820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.887820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.887820 (E_RNA) where: Base-Base interactions energy: -187.241 where: short stacking energy: -70.636 Base-Backbone interact. energy: -0.327 local terms energy: -77.319726 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -16.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -274.305721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.305721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.305721 (E_RNA) where: Base-Base interactions energy: -199.795 where: short stacking energy: -70.870 Base-Backbone interact. energy: -0.138 local terms energy: -74.372468 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -14.111 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -17.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -263.964008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.964008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.964008 (E_RNA) where: Base-Base interactions energy: -192.785 where: short stacking energy: -75.982 Base-Backbone interact. energy: -0.005 local terms energy: -71.174319 where: bonds (distance) C4'-P energy: -11.598 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -15.092 flat angles P-C4'-P energy: -3.316 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: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -256.202479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.202479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.202479 (E_RNA) where: Base-Base interactions energy: -179.314 where: short stacking energy: -66.964 Base-Backbone interact. energy: -0.107 local terms energy: -76.782372 where: bonds (distance) C4'-P energy: -13.630 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -16.662 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -17.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -255.048039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.048039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.048039 (E_RNA) where: Base-Base interactions energy: -183.718 where: short stacking energy: -73.205 Base-Backbone interact. energy: -0.073 local terms energy: -71.257324 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -13.409 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -18.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -242.024273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.024273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.024273 (E_RNA) where: Base-Base interactions energy: -181.468 where: short stacking energy: -66.868 Base-Backbone interact. energy: 0.724 local terms energy: -61.280654 where: bonds (distance) C4'-P energy: -12.417 bonds (distance) P-C4' energy: -13.410 flat angles C4'-P-C4' energy: -13.386 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -13.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -221.667223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.667223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.667223 (E_RNA) where: Base-Base interactions energy: -148.308 where: short stacking energy: -58.074 Base-Backbone interact. energy: -0.921 local terms energy: -72.439011 where: bonds (distance) C4'-P energy: -10.436 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -14.885 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: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -137.534408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.534408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.534408 (E_RNA) where: Base-Base interactions energy: -86.311 where: short stacking energy: -51.873 Base-Backbone interact. energy: -0.098 local terms energy: -51.125775 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -10.819 flat angles C4'-P-C4' energy: -12.408 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -5.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -117.869898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.869898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.869898 (E_RNA) where: Base-Base interactions energy: -61.220 where: short stacking energy: -32.210 Base-Backbone interact. energy: -0.554 local terms energy: -56.095478 where: bonds (distance) C4'-P energy: -13.370 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -2.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -82.927105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.927105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.927105 (E_RNA) where: Base-Base interactions energy: -32.784 where: short stacking energy: -28.063 Base-Backbone interact. energy: -0.454 local terms energy: -49.688791 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -9.211 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -3.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -269.192219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.192219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.192219 (E_RNA) where: Base-Base interactions energy: -198.839 where: short stacking energy: -74.219 Base-Backbone interact. energy: -0.169 local terms energy: -70.184413 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -12.919 flat angles C4'-P-C4' energy: -16.689 flat angles P-C4'-P energy: -7.728 tors. eta vs tors. theta energy: -18.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -270.703538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.703538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.703538 (E_RNA) where: Base-Base interactions energy: -203.633 where: short stacking energy: -69.746 Base-Backbone interact. energy: -0.126 local terms energy: -66.944619 where: bonds (distance) C4'-P energy: -12.990 bonds (distance) P-C4' energy: -15.049 flat angles C4'-P-C4' energy: -14.153 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -16.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -251.632905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.632905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.632905 (E_RNA) where: Base-Base interactions energy: -179.818 where: short stacking energy: -62.777 Base-Backbone interact. energy: -0.053 local terms energy: -71.762609 where: bonds (distance) C4'-P energy: -14.268 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -6.313 tors. eta vs tors. theta energy: -16.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -262.132361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.132361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.132361 (E_RNA) where: Base-Base interactions energy: -186.872 where: short stacking energy: -76.942 Base-Backbone interact. energy: -0.028 local terms energy: -75.233016 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -12.394 flat angles C4'-P-C4' energy: -15.543 flat angles P-C4'-P energy: -7.800 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: 5, replica: 2 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -254.448546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.448546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.448546 (E_RNA) where: Base-Base interactions energy: -179.173 where: short stacking energy: -63.971 Base-Backbone interact. energy: -0.190 local terms energy: -75.085394 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -7.414 tors. eta vs tors. theta energy: -16.142 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: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -251.351681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.351681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.351681 (E_RNA) where: Base-Base interactions energy: -182.609 where: short stacking energy: -71.324 Base-Backbone interact. energy: -0.052 local terms energy: -68.690917 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -12.938 flat angles P-C4'-P energy: -4.868 tors. eta vs tors. theta energy: -20.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -237.567152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.567152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.567152 (E_RNA) where: Base-Base interactions energy: -162.452 where: short stacking energy: -56.409 Base-Backbone interact. energy: -0.194 local terms energy: -74.920802 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -15.341 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -9.217 tors. eta vs tors. theta energy: -15.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -131.581437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.581437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.581437 (E_RNA) where: Base-Base interactions energy: -85.775 where: short stacking energy: -38.958 Base-Backbone interact. energy: -0.281 local terms energy: -45.525983 where: bonds (distance) C4'-P energy: -9.135 bonds (distance) P-C4' energy: -13.686 flat angles C4'-P-C4' energy: -12.496 flat angles P-C4'-P energy: -7.226 tors. eta vs tors. theta energy: -2.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -87.121160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.121160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.121160 (E_RNA) where: Base-Base interactions energy: -40.880 where: short stacking energy: -26.500 Base-Backbone interact. energy: -0.156 local terms energy: -46.084884 where: bonds (distance) C4'-P energy: -11.578 bonds (distance) P-C4' energy: -10.527 flat angles C4'-P-C4' energy: -13.131 flat angles P-C4'-P energy: -8.608 tors. eta vs tors. theta energy: -2.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -74.364506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.364506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.364506 (E_RNA) where: Base-Base interactions energy: -25.053 where: short stacking energy: -25.053 Base-Backbone interact. energy: -0.127 local terms energy: -49.183799 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -5.700 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -3.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -262.007703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.007703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.007703 (E_RNA) where: Base-Base interactions energy: -187.432 where: short stacking energy: -72.210 Base-Backbone interact. energy: -0.235 local terms energy: -74.341370 where: bonds (distance) C4'-P energy: -14.351 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -19.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -269.327221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.327221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.327221 (E_RNA) where: Base-Base interactions energy: -190.313 where: short stacking energy: -70.823 Base-Backbone interact. energy: -0.248 local terms energy: -78.765466 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -16.069 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: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -267.925404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.925404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.925404 (E_RNA) where: Base-Base interactions energy: -203.915 where: short stacking energy: -72.981 Base-Backbone interact. energy: -0.162 local terms energy: -63.848212 where: bonds (distance) C4'-P energy: -13.785 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -12.650 flat angles P-C4'-P energy: -5.568 tors. eta vs tors. theta energy: -18.576 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: 1 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -260.088284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.088284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.088284 (E_RNA) where: Base-Base interactions energy: -188.216 where: short stacking energy: -74.513 Base-Backbone interact. energy: -0.071 local terms energy: -71.800884 where: bonds (distance) C4'-P energy: -12.099 bonds (distance) P-C4' energy: -12.496 flat angles C4'-P-C4' energy: -13.297 flat angles P-C4'-P energy: -11.423 tors. eta vs tors. theta energy: -22.485 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: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -254.992843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.992843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.992843 (E_RNA) where: Base-Base interactions energy: -186.655 where: short stacking energy: -67.766 Base-Backbone interact. energy: -0.134 local terms energy: -68.202941 where: bonds (distance) C4'-P energy: -10.927 bonds (distance) P-C4' energy: -15.695 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -5.658 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: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -223.593805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.593805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.593805 (E_RNA) where: Base-Base interactions energy: -155.229 where: short stacking energy: -61.996 Base-Backbone interact. energy: -0.516 local terms energy: -67.848247 where: bonds (distance) C4'-P energy: -11.730 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -7.728 tors. eta vs tors. theta energy: -17.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -246.367334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.367334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.367334 (E_RNA) where: Base-Base interactions energy: -173.886 where: short stacking energy: -73.180 Base-Backbone interact. energy: 0.010 local terms energy: -72.491479 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -18.281 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: 7 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -96.966438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.966438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.966438 (E_RNA) where: Base-Base interactions energy: -53.510 where: short stacking energy: -31.973 Base-Backbone interact. energy: -0.221 local terms energy: -43.234896 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -2.067 flat angles P-C4'-P energy: -8.248 tors. eta vs tors. theta energy: 0.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -84.282602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.282602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.282602 (E_RNA) where: Base-Base interactions energy: -38.536 where: short stacking energy: -20.503 Base-Backbone interact. energy: 0.304 local terms energy: -46.050420 where: bonds (distance) C4'-P energy: -11.138 bonds (distance) P-C4' energy: -14.140 flat angles C4'-P-C4' energy: -11.611 flat angles P-C4'-P energy: -9.496 tors. eta vs tors. theta energy: 0.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -84.593020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.593020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.593020 (E_RNA) where: Base-Base interactions energy: -32.569 where: short stacking energy: -32.569 Base-Backbone interact. energy: -0.105 local terms energy: -51.919528 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -13.377 flat angles C4'-P-C4' energy: -8.103 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -6.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -260.899920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.899920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.899920 (E_RNA) where: Base-Base interactions energy: -187.457 where: short stacking energy: -70.497 Base-Backbone interact. energy: -0.156 local terms energy: -73.287337 where: bonds (distance) C4'-P energy: -11.974 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -16.389 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -16.350 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: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -259.975522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.975522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.975522 (E_RNA) where: Base-Base interactions energy: -186.628 where: short stacking energy: -69.444 Base-Backbone interact. energy: -0.121 local terms energy: -73.226790 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -12.454 flat angles C4'-P-C4' energy: -15.449 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -15.679 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: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -270.704339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.704339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.704339 (E_RNA) where: Base-Base interactions energy: -195.199 where: short stacking energy: -80.365 Base-Backbone interact. energy: -0.033 local terms energy: -75.471526 where: bonds (distance) C4'-P energy: -13.862 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -7.520 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: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -251.245048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.245048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.245048 (E_RNA) where: Base-Base interactions energy: -179.542 where: short stacking energy: -64.769 Base-Backbone interact. energy: -0.216 local terms energy: -71.486379 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -9.296 tors. eta vs tors. theta energy: -15.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -236.866840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.866840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.866840 (E_RNA) where: Base-Base interactions energy: -174.223 where: short stacking energy: -68.643 Base-Backbone interact. energy: -0.112 local terms energy: -62.531373 where: bonds (distance) C4'-P energy: -9.838 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -13.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -245.316445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.316445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.316445 (E_RNA) where: Base-Base interactions energy: -178.311 where: short stacking energy: -66.938 Base-Backbone interact. energy: -0.129 local terms energy: -66.876545 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -12.561 flat angles C4'-P-C4' energy: -15.700 flat angles P-C4'-P energy: -8.644 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: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -241.943772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.943772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.943772 (E_RNA) where: Base-Base interactions energy: -173.546 where: short stacking energy: -74.008 Base-Backbone interact. energy: -0.018 local terms energy: -68.379828 where: bonds (distance) C4'-P energy: -14.139 bonds (distance) P-C4' energy: -11.333 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -18.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -84.593341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.593341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.593341 (E_RNA) where: Base-Base interactions energy: -27.305 where: short stacking energy: -26.883 Base-Backbone interact. energy: -0.221 local terms energy: -57.067632 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -15.075 flat angles P-C4'-P energy: -9.011 tors. eta vs tors. theta energy: -2.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -91.998663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.998663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.998663 (E_RNA) where: Base-Base interactions energy: -49.072 where: short stacking energy: -49.072 Base-Backbone interact. energy: -0.061 local terms energy: -42.866027 where: bonds (distance) C4'-P energy: -9.967 bonds (distance) P-C4' energy: -12.160 flat angles C4'-P-C4' energy: -9.395 flat angles P-C4'-P energy: -2.122 tors. eta vs tors. theta energy: -9.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -76.618353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.618353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.618353 (E_RNA) where: Base-Base interactions energy: -31.085 where: short stacking energy: -18.765 Base-Backbone interact. energy: -0.198 local terms energy: -45.335837 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -11.986 flat angles C4'-P-C4' energy: -12.417 flat angles P-C4'-P energy: -8.180 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: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -261.256391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.256391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.256391 (E_RNA) where: Base-Base interactions energy: -183.684 where: short stacking energy: -68.698 Base-Backbone interact. energy: -0.111 local terms energy: -77.461178 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -12.527 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: 2, replica: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -264.982784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.982784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.982784 (E_RNA) where: Base-Base interactions energy: -188.540 where: short stacking energy: -72.593 Base-Backbone interact. energy: -0.742 local terms energy: -75.701037 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -14.872 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -15.203 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: 187 Temperature: 1.000000 Total energy: -253.471343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.471343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.471343 (E_RNA) where: Base-Base interactions energy: -175.779 where: short stacking energy: -75.521 Base-Backbone interact. energy: -0.103 local terms energy: -77.588796 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -14.146 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -20.363 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: 5 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -248.625255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.625255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.625255 (E_RNA) where: Base-Base interactions energy: -179.916 where: short stacking energy: -69.928 Base-Backbone interact. energy: -0.052 local terms energy: -68.657125 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -10.074 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -15.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -245.575805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.575805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.575805 (E_RNA) where: Base-Base interactions energy: -183.682 where: short stacking energy: -68.986 Base-Backbone interact. energy: -0.118 local terms energy: -61.775686 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -10.637 flat angles C4'-P-C4' energy: -14.082 flat angles P-C4'-P energy: -6.894 tors. eta vs tors. theta energy: -17.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -239.787400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.787400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.787400 (E_RNA) where: Base-Base interactions energy: -174.590 where: short stacking energy: -62.377 Base-Backbone interact. energy: -0.169 local terms energy: -65.028008 where: bonds (distance) C4'-P energy: -12.831 bonds (distance) P-C4' energy: -12.682 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -13.775 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: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -243.915365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.915365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.915365 (E_RNA) where: Base-Base interactions energy: -174.031 where: short stacking energy: -68.704 Base-Backbone interact. energy: -0.118 local terms energy: -69.766143 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -14.219 flat angles P-C4'-P energy: -9.321 tors. eta vs tors. theta energy: -20.128 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: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -90.118908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.118908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.118908 (E_RNA) where: Base-Base interactions energy: -40.408 where: short stacking energy: -28.465 Base-Backbone interact. energy: -0.232 local terms energy: -49.478952 where: bonds (distance) C4'-P energy: -11.494 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -6.982 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -6.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -87.560580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.560580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.560580 (E_RNA) where: Base-Base interactions energy: -33.515 where: short stacking energy: -28.873 Base-Backbone interact. energy: -0.114 local terms energy: -53.931014 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -14.641 flat angles P-C4'-P energy: -5.422 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: 4 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -78.311639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.311639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.311639 (E_RNA) where: Base-Base interactions energy: -30.577 where: short stacking energy: -30.577 Base-Backbone interact. energy: -0.094 local terms energy: -47.641273 where: bonds (distance) C4'-P energy: -8.423 bonds (distance) P-C4' energy: -14.460 flat angles C4'-P-C4' energy: -10.502 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -2.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -267.519086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.519086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.519086 (E_RNA) where: Base-Base interactions energy: -202.691 where: short stacking energy: -72.090 Base-Backbone interact. energy: -0.115 local terms energy: -64.713832 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -11.867 flat angles C4'-P-C4' energy: -12.988 flat angles P-C4'-P energy: -8.729 tors. eta vs tors. theta energy: -15.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -261.332707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.332707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.332707 (E_RNA) where: Base-Base interactions energy: -186.174 where: short stacking energy: -71.911 Base-Backbone interact. energy: 0.220 local terms energy: -75.378434 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -17.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -259.222805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.222805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.222805 (E_RNA) where: Base-Base interactions energy: -175.039 where: short stacking energy: -76.564 Base-Backbone interact. energy: -0.003 local terms energy: -84.180726 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -20.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -255.256205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.256205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.256205 (E_RNA) where: Base-Base interactions energy: -181.266 where: short stacking energy: -69.361 Base-Backbone interact. energy: -0.056 local terms energy: -73.934373 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -13.639 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -19.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -244.360955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.360955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.360955 (E_RNA) where: Base-Base interactions energy: -182.620 where: short stacking energy: -65.544 Base-Backbone interact. energy: -0.058 local terms energy: -61.682559 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -11.311 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -10.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -248.711478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.711478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.711478 (E_RNA) where: Base-Base interactions energy: -183.869 where: short stacking energy: -73.972 Base-Backbone interact. energy: -0.091 local terms energy: -64.750814 where: bonds (distance) C4'-P energy: -12.014 bonds (distance) P-C4' energy: -10.727 flat angles C4'-P-C4' energy: -12.471 flat angles P-C4'-P energy: -6.854 tors. eta vs tors. theta energy: -22.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -240.693702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.693702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.693702 (E_RNA) where: Base-Base interactions energy: -176.787 where: short stacking energy: -74.431 Base-Backbone interact. energy: 0.282 local terms energy: -64.188740 where: bonds (distance) C4'-P energy: -10.493 bonds (distance) P-C4' energy: -9.775 flat angles C4'-P-C4' energy: -14.012 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -20.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -92.675087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.675087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.675087 (E_RNA) where: Base-Base interactions energy: -37.449 where: short stacking energy: -37.449 Base-Backbone interact. energy: -0.068 local terms energy: -55.158357 where: bonds (distance) C4'-P energy: -14.147 bonds (distance) P-C4' energy: -13.011 flat angles C4'-P-C4' energy: -12.715 flat angles P-C4'-P energy: -7.889 tors. eta vs tors. theta energy: -7.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -83.547843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.547843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.547843 (E_RNA) where: Base-Base interactions energy: -27.215 where: short stacking energy: -27.215 Base-Backbone interact. energy: -0.348 local terms energy: -55.985528 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -15.603 flat angles C4'-P-C4' energy: -11.109 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: -6.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -72.423490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.423490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.423490 (E_RNA) where: Base-Base interactions energy: -28.613 where: short stacking energy: -14.091 Base-Backbone interact. energy: -0.301 local terms energy: -43.509198 where: bonds (distance) C4'-P energy: -12.228 bonds (distance) P-C4' energy: -13.964 flat angles C4'-P-C4' energy: -10.954 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: 4.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -270.415280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.415280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.415280 (E_RNA) where: Base-Base interactions energy: -200.256 where: short stacking energy: -70.572 Base-Backbone interact. energy: -0.082 local terms energy: -70.076909 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -5.794 tors. eta vs tors. theta energy: -16.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -260.720737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.720737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.720737 (E_RNA) where: Base-Base interactions energy: -185.035 where: short stacking energy: -81.220 Base-Backbone interact. energy: -0.067 local terms energy: -75.618956 where: bonds (distance) C4'-P energy: -12.249 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -10.228 tors. eta vs tors. theta energy: -20.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -254.118909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.118909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.118909 (E_RNA) where: Base-Base interactions energy: -182.446 where: short stacking energy: -69.078 Base-Backbone interact. energy: 1.496 local terms energy: -73.168432 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -14.554 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -13.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -251.287716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.287716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.287716 (E_RNA) where: Base-Base interactions energy: -181.618 where: short stacking energy: -73.014 Base-Backbone interact. energy: -0.102 local terms energy: -69.568000 where: bonds (distance) C4'-P energy: -11.188 bonds (distance) P-C4' energy: -13.379 flat angles C4'-P-C4' energy: -15.045 flat angles P-C4'-P energy: -9.144 tors. eta vs tors. theta energy: -20.812 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: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -249.148305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.148305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.148305 (E_RNA) where: Base-Base interactions energy: -181.030 where: short stacking energy: -71.167 Base-Backbone interact. energy: -0.029 local terms energy: -68.089140 where: bonds (distance) C4'-P energy: -10.794 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -7.714 tors. eta vs tors. theta energy: -15.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -252.619343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.619343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.619343 (E_RNA) where: Base-Base interactions energy: -188.311 where: short stacking energy: -76.827 Base-Backbone interact. energy: -0.112 local terms energy: -64.196824 where: bonds (distance) C4'-P energy: -8.859 bonds (distance) P-C4' energy: -11.002 flat angles C4'-P-C4' energy: -14.359 flat angles P-C4'-P energy: -7.092 tors. eta vs tors. theta energy: -22.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -236.472426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.472426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.472426 (E_RNA) where: Base-Base interactions energy: -168.223 where: short stacking energy: -63.969 Base-Backbone interact. energy: -0.071 local terms energy: -68.178339 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -15.756 flat angles C4'-P-C4' energy: -10.481 flat angles P-C4'-P energy: -7.694 tors. eta vs tors. theta energy: -19.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -96.072373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.072373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.072373 (E_RNA) where: Base-Base interactions energy: -51.010 where: short stacking energy: -32.686 Base-Backbone interact. energy: -0.346 local terms energy: -44.717055 where: bonds (distance) C4'-P energy: -10.792 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -4.131 tors. eta vs tors. theta energy: 0.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -91.802473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.802473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.802473 (E_RNA) where: Base-Base interactions energy: -35.193 where: short stacking energy: -32.684 Base-Backbone interact. energy: -0.057 local terms energy: -56.552782 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -13.449 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -5.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -77.556052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.556052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.556052 (E_RNA) where: Base-Base interactions energy: -28.935 where: short stacking energy: -28.935 Base-Backbone interact. energy: 0.278 local terms energy: -48.898828 where: bonds (distance) C4'-P energy: -11.214 bonds (distance) P-C4' energy: -9.231 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -4.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -258.524284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.524284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.524284 (E_RNA) where: Base-Base interactions energy: -177.558 where: short stacking energy: -71.615 Base-Backbone interact. energy: -0.127 local terms energy: -80.838863 where: bonds (distance) C4'-P energy: -15.816 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -18.830 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: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -266.900887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.900887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.900887 (E_RNA) where: Base-Base interactions energy: -197.225 where: short stacking energy: -74.495 Base-Backbone interact. energy: -0.247 local terms energy: -69.428558 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -4.234 tors. eta vs tors. theta energy: -17.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -259.280096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.280096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.280096 (E_RNA) where: Base-Base interactions energy: -178.739 where: short stacking energy: -66.167 Base-Backbone interact. energy: -0.077 local terms energy: -80.464090 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -17.974 flat angles C4'-P-C4' energy: -15.583 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -17.644 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: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -248.279038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.279038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.279038 (E_RNA) where: Base-Base interactions energy: -175.638 where: short stacking energy: -61.368 Base-Backbone interact. energy: -0.080 local terms energy: -72.561165 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -12.421 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -16.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -249.807258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.807258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.807258 (E_RNA) where: Base-Base interactions energy: -176.701 where: short stacking energy: -65.632 Base-Backbone interact. energy: -0.204 local terms energy: -72.902792 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -7.510 tors. eta vs tors. theta energy: -19.046 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: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -240.211969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.211969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.211969 (E_RNA) where: Base-Base interactions energy: -174.900 where: short stacking energy: -62.810 Base-Backbone interact. energy: -0.107 local terms energy: -65.205311 where: bonds (distance) C4'-P energy: -10.792 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -14.267 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -14.256 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: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -245.865955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.865955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.865955 (E_RNA) where: Base-Base interactions energy: -176.812 where: short stacking energy: -69.370 Base-Backbone interact. energy: -0.021 local terms energy: -69.032535 where: bonds (distance) C4'-P energy: -10.526 bonds (distance) P-C4' energy: -14.027 flat angles C4'-P-C4' energy: -12.325 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -19.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -93.257222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.257222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.257222 (E_RNA) where: Base-Base interactions energy: -36.532 where: short stacking energy: -36.532 Base-Backbone interact. energy: -0.097 local terms energy: -56.627855 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -14.549 flat angles C4'-P-C4' energy: -15.135 flat angles P-C4'-P energy: -3.161 tors. eta vs tors. theta energy: -6.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -78.868627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.868627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.868627 (E_RNA) where: Base-Base interactions energy: -28.124 where: short stacking energy: -28.124 Base-Backbone interact. energy: -0.257 local terms energy: -50.487095 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -13.838 flat angles C4'-P-C4' energy: -10.821 flat angles P-C4'-P energy: -6.645 tors. eta vs tors. theta energy: -1.429 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: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -88.603463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.603463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.603463 (E_RNA) where: Base-Base interactions energy: -32.276 where: short stacking energy: -32.276 Base-Backbone interact. energy: -0.103 local terms energy: -56.225285 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -12.535 flat angles P-C4'-P energy: -7.548 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: 1, replica: 5 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -264.732385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.732385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.732385 (E_RNA) where: Base-Base interactions energy: -189.334 where: short stacking energy: -77.603 Base-Backbone interact. energy: -0.016 local terms energy: -75.382090 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -13.669 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -10.839 tors. eta vs tors. theta energy: -20.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -262.188033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.188033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.188033 (E_RNA) where: Base-Base interactions energy: -194.471 where: short stacking energy: -65.941 Base-Backbone interact. energy: -0.161 local terms energy: -67.556555 where: bonds (distance) C4'-P energy: -11.838 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -14.633 flat angles P-C4'-P energy: -7.447 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: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -256.977126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.977126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.977126 (E_RNA) where: Base-Base interactions energy: -185.829 where: short stacking energy: -76.909 Base-Backbone interact. energy: 1.308 local terms energy: -72.456424 where: bonds (distance) C4'-P energy: -12.156 bonds (distance) P-C4' energy: -10.967 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -20.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -254.974394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.974394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.974394 (E_RNA) where: Base-Base interactions energy: -183.163 where: short stacking energy: -68.716 Base-Backbone interact. energy: -0.082 local terms energy: -71.729232 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -15.397 flat angles P-C4'-P energy: -7.263 tors. eta vs tors. theta energy: -16.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -242.617556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.617556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.617556 (E_RNA) where: Base-Base interactions energy: -185.081 where: short stacking energy: -62.409 Base-Backbone interact. energy: -0.794 local terms energy: -56.741864 where: bonds (distance) C4'-P energy: -7.251 bonds (distance) P-C4' energy: -15.764 flat angles C4'-P-C4' energy: -11.350 flat angles P-C4'-P energy: -6.489 tors. eta vs tors. theta energy: -15.888 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: 191 Temperature: 1.150000 Total energy: -251.150919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.150919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.150919 (E_RNA) where: Base-Base interactions energy: -183.926 where: short stacking energy: -73.796 Base-Backbone interact. energy: -0.037 local terms energy: -67.188247 where: bonds (distance) C4'-P energy: -15.108 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -14.732 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -14.972 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: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -246.769983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.769983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.769983 (E_RNA) where: Base-Base interactions energy: -168.916 where: short stacking energy: -65.832 Base-Backbone interact. energy: -0.079 local terms energy: -77.775109 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -12.482 tors. eta vs tors. theta energy: -18.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -86.957801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.957801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.957801 (E_RNA) where: Base-Base interactions energy: -33.650 where: short stacking energy: -33.650 Base-Backbone interact. energy: -0.254 local terms energy: -53.054533 where: bonds (distance) C4'-P energy: -10.774 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -3.506 tors. eta vs tors. theta energy: -6.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -76.348040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.348040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.348040 (E_RNA) where: Base-Base interactions energy: -21.872 where: short stacking energy: -21.872 Base-Backbone interact. energy: -0.500 local terms energy: -53.976345 where: bonds (distance) C4'-P energy: -13.557 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: 1.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -82.572344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.572344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.572344 (E_RNA) where: Base-Base interactions energy: -36.759 where: short stacking energy: -25.153 Base-Backbone interact. energy: -0.153 local terms energy: -45.660156 where: bonds (distance) C4'-P energy: -7.508 bonds (distance) P-C4' energy: -15.239 flat angles C4'-P-C4' energy: -12.875 flat angles P-C4'-P energy: -4.399 tors. eta vs tors. theta energy: -5.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -261.114451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.114451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.114451 (E_RNA) where: Base-Base interactions energy: -182.852 where: short stacking energy: -67.163 Base-Backbone interact. energy: -0.055 local terms energy: -78.207937 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -17.312 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -15.366 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: 2, replica: 5 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -264.519027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.519027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.519027 (E_RNA) where: Base-Base interactions energy: -182.996 where: short stacking energy: -76.829 Base-Backbone interact. energy: -0.031 local terms energy: -81.491260 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -11.930 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: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -256.986737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.986737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.986737 (E_RNA) where: Base-Base interactions energy: -186.511 where: short stacking energy: -70.756 Base-Backbone interact. energy: -0.262 local terms energy: -70.213187 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -13.418 flat angles P-C4'-P energy: -6.418 tors. eta vs tors. theta energy: -17.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -256.243425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.243425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.243425 (E_RNA) where: Base-Base interactions energy: -179.839 where: short stacking energy: -73.404 Base-Backbone interact. energy: -0.092 local terms energy: -76.311811 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -16.702 flat angles C4'-P-C4' energy: -13.248 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -22.389 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: 192 Temperature: 1.100000 Total energy: -256.243328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.243328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.243328 (E_RNA) where: Base-Base interactions energy: -183.438 where: short stacking energy: -71.657 Base-Backbone interact. energy: -0.259 local terms energy: -72.546278 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -12.493 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -17.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -213.340921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.340921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.340921 (E_RNA) where: Base-Base interactions energy: -142.453 where: short stacking energy: -60.364 Base-Backbone interact. energy: -0.092 local terms energy: -70.795569 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -12.421 flat angles P-C4'-P energy: -12.417 tors. eta vs tors. theta energy: -17.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -243.982111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.982111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.982111 (E_RNA) where: Base-Base interactions energy: -174.685 where: short stacking energy: -72.445 Base-Backbone interact. energy: -1.185 local terms energy: -68.112583 where: bonds (distance) C4'-P energy: -14.749 bonds (distance) P-C4' energy: -12.233 flat angles C4'-P-C4' energy: -13.071 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -17.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -84.707571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.707571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.707571 (E_RNA) where: Base-Base interactions energy: -27.458 where: short stacking energy: -20.923 Base-Backbone interact. energy: -0.304 local terms energy: -56.944942 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -13.675 flat angles C4'-P-C4' energy: -12.754 flat angles P-C4'-P energy: -8.033 tors. eta vs tors. theta energy: -7.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -73.209138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.209138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.209138 (E_RNA) where: Base-Base interactions energy: -22.010 where: short stacking energy: -22.010 Base-Backbone interact. energy: -0.008 local terms energy: -51.191675 where: bonds (distance) C4'-P energy: -15.443 bonds (distance) P-C4' energy: -15.926 flat angles C4'-P-C4' energy: -10.596 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: 0.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -81.200116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.200116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.200116 (E_RNA) where: Base-Base interactions energy: -28.253 where: short stacking energy: -28.253 Base-Backbone interact. energy: -0.186 local terms energy: -52.761532 where: bonds (distance) C4'-P energy: -7.574 bonds (distance) P-C4' energy: -12.437 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -6.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -266.355630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.355630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.355630 (E_RNA) where: Base-Base interactions energy: -185.057 where: short stacking energy: -67.323 Base-Backbone interact. energy: -0.201 local terms energy: -81.097413 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -17.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -257.076376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.076376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.076376 (E_RNA) where: Base-Base interactions energy: -189.151 where: short stacking energy: -67.937 Base-Backbone interact. energy: -0.608 local terms energy: -67.317262 where: bonds (distance) C4'-P energy: -11.434 bonds (distance) P-C4' energy: -13.883 flat angles C4'-P-C4' energy: -16.001 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -17.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -254.557493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.557493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.557493 (E_RNA) where: Base-Base interactions energy: -177.931 where: short stacking energy: -78.945 Base-Backbone interact. energy: 0.275 local terms energy: -76.901477 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -14.804 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -19.547 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: 1 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -252.230114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.230114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.230114 (E_RNA) where: Base-Base interactions energy: -181.346 where: short stacking energy: -76.109 Base-Backbone interact. energy: -0.802 local terms energy: -70.081834 where: bonds (distance) C4'-P energy: -12.186 bonds (distance) P-C4' energy: -12.376 flat angles C4'-P-C4' energy: -14.737 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -19.827 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: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -249.985352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.985352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.985352 (E_RNA) where: Base-Base interactions energy: -178.857 where: short stacking energy: -67.115 Base-Backbone interact. energy: -0.185 local terms energy: -70.942966 where: bonds (distance) C4'-P energy: -9.665 bonds (distance) P-C4' energy: -16.061 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -16.334 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: 193 Temperature: 1.150000 Total energy: -250.720396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.720396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.720396 (E_RNA) where: Base-Base interactions energy: -174.823 where: short stacking energy: -67.202 Base-Backbone interact. energy: -0.001 local terms energy: -75.896945 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -14.860 flat angles P-C4'-P energy: -10.004 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: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -236.436312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.436312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.436312 (E_RNA) where: Base-Base interactions energy: -162.630 where: short stacking energy: -61.408 Base-Backbone interact. energy: -0.240 local terms energy: -73.565956 where: bonds (distance) C4'-P energy: -11.024 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -11.481 tors. eta vs tors. theta energy: -19.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -91.620457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.620457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.620457 (E_RNA) where: Base-Base interactions energy: -49.104 where: short stacking energy: -22.318 Base-Backbone interact. energy: -1.546 local terms energy: -40.970984 where: bonds (distance) C4'-P energy: -10.974 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -14.600 flat angles P-C4'-P energy: 0.603 tors. eta vs tors. theta energy: -1.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -78.780454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.780454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.780454 (E_RNA) where: Base-Base interactions energy: -23.151 where: short stacking energy: -23.151 Base-Backbone interact. energy: -0.284 local terms energy: -55.344828 where: bonds (distance) C4'-P energy: -15.427 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -9.972 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -3.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -80.994808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.994808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.994808 (E_RNA) where: Base-Base interactions energy: -29.899 where: short stacking energy: -29.885 Base-Backbone interact. energy: -0.068 local terms energy: -51.027713 where: bonds (distance) C4'-P energy: -8.465 bonds (distance) P-C4' energy: -12.822 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -9.230 tors. eta vs tors. theta energy: -3.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -258.200856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.200856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.200856 (E_RNA) where: Base-Base interactions energy: -181.582 where: short stacking energy: -63.083 Base-Backbone interact. energy: -0.151 local terms energy: -76.467742 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -16.730 flat angles P-C4'-P energy: -10.598 tors. eta vs tors. theta energy: -14.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -257.871244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.871244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.871244 (E_RNA) where: Base-Base interactions energy: -185.734 where: short stacking energy: -69.868 Base-Backbone interact. energy: -0.045 local terms energy: -72.091540 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -16.194 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -9.470 tors. eta vs tors. theta energy: -15.810 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: 5 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -254.955154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.955154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.955154 (E_RNA) where: Base-Base interactions energy: -181.831 where: short stacking energy: -65.282 Base-Backbone interact. energy: -0.220 local terms energy: -72.904594 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -16.550 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -13.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -253.515120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.515120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.515120 (E_RNA) where: Base-Base interactions energy: -173.930 where: short stacking energy: -71.864 Base-Backbone interact. energy: -0.098 local terms energy: -79.486933 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -13.728 flat angles C4'-P-C4' energy: -18.186 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -20.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -251.309781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.309781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.309781 (E_RNA) where: Base-Base interactions energy: -174.656 where: short stacking energy: -66.565 Base-Backbone interact. energy: -0.092 local terms energy: -76.561541 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -8.219 tors. eta vs tors. theta energy: -21.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -248.724465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.724465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.724465 (E_RNA) where: Base-Base interactions energy: -180.198 where: short stacking energy: -70.738 Base-Backbone interact. energy: -0.302 local terms energy: -68.223985 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -11.238 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: -20.969 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: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -234.314495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.314495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.314495 (E_RNA) where: Base-Base interactions energy: -164.713 where: short stacking energy: -63.775 Base-Backbone interact. energy: -0.000 local terms energy: -69.601189 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -10.271 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: -18.806 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: 4 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -86.204164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.204164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.204164 (E_RNA) where: Base-Base interactions energy: -34.661 where: short stacking energy: -34.661 Base-Backbone interact. energy: -0.022 local terms energy: -51.520967 where: bonds (distance) C4'-P energy: -6.839 bonds (distance) P-C4' energy: -12.715 flat angles C4'-P-C4' energy: -11.872 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -9.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -87.020816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.020816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.020816 (E_RNA) where: Base-Base interactions energy: -36.479 where: short stacking energy: -36.479 Base-Backbone interact. energy: 0.249 local terms energy: -50.790914 where: bonds (distance) C4'-P energy: -13.232 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -6.420 flat angles P-C4'-P energy: -9.210 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: 10, replica: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -82.579028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.579028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.579028 (E_RNA) where: Base-Base interactions energy: -31.192 where: short stacking energy: -31.192 Base-Backbone interact. energy: -0.150 local terms energy: -51.236465 where: bonds (distance) C4'-P energy: -10.009 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -8.172 tors. eta vs tors. theta energy: -0.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -265.252492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.252492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.252492 (E_RNA) where: Base-Base interactions energy: -195.005 where: short stacking energy: -70.987 Base-Backbone interact. energy: -0.203 local terms energy: -70.044073 where: bonds (distance) C4'-P energy: -15.010 bonds (distance) P-C4' energy: -13.468 flat angles C4'-P-C4' energy: -14.969 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -16.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -265.963174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.963174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.963174 (E_RNA) where: Base-Base interactions energy: -203.071 where: short stacking energy: -72.734 Base-Backbone interact. energy: -0.184 local terms energy: -62.708702 where: bonds (distance) C4'-P energy: -11.243 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -9.475 flat angles P-C4'-P energy: -6.924 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: 3, replica: 10 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -264.081692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.081692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.081692 (E_RNA) where: Base-Base interactions energy: -186.667 where: short stacking energy: -71.424 Base-Backbone interact. energy: -0.113 local terms energy: -77.302216 where: bonds (distance) C4'-P energy: -16.247 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -10.931 tors. eta vs tors. theta energy: -17.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -252.839546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.839546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.839546 (E_RNA) where: Base-Base interactions energy: -175.799 where: short stacking energy: -75.661 Base-Backbone interact. energy: -0.123 local terms energy: -76.917816 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -13.493 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -5.721 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: 5, replica: 1 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -248.053514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.053514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.053514 (E_RNA) where: Base-Base interactions energy: -178.788 where: short stacking energy: -70.534 Base-Backbone interact. energy: -0.002 local terms energy: -69.263063 where: bonds (distance) C4'-P energy: -12.596 bonds (distance) P-C4' energy: -9.433 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -19.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -223.709810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.709810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.709810 (E_RNA) where: Base-Base interactions energy: -154.134 where: short stacking energy: -65.054 Base-Backbone interact. energy: 0.467 local terms energy: -70.042527 where: bonds (distance) C4'-P energy: -11.809 bonds (distance) P-C4' energy: -14.765 flat angles C4'-P-C4' energy: -13.842 flat angles P-C4'-P energy: -10.341 tors. eta vs tors. theta energy: -19.285 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: 9 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -241.872679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.872679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.872679 (E_RNA) where: Base-Base interactions energy: -173.321 where: short stacking energy: -72.379 Base-Backbone interact. energy: -0.077 local terms energy: -68.475396 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -11.947 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -8.329 tors. eta vs tors. theta energy: -20.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -88.862316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.862316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.862316 (E_RNA) where: Base-Base interactions energy: -36.303 where: short stacking energy: -32.096 Base-Backbone interact. energy: -0.056 local terms energy: -52.503297 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -13.145 flat angles C4'-P-C4' energy: -12.833 flat angles P-C4'-P energy: -6.825 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: 7 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -79.740293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.740293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.740293 (E_RNA) where: Base-Base interactions energy: -26.227 where: short stacking energy: -26.227 Base-Backbone interact. energy: -0.144 local terms energy: -53.369693 where: bonds (distance) C4'-P energy: -10.605 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -12.556 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -5.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -74.272592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.272592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.272592 (E_RNA) where: Base-Base interactions energy: -25.422 where: short stacking energy: -25.422 Base-Backbone interact. energy: -0.486 local terms energy: -48.364510 where: bonds (distance) C4'-P energy: -13.222 bonds (distance) P-C4' energy: -10.443 flat angles C4'-P-C4' energy: -11.979 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -1.365 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: 5 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -268.418923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.418923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.418923 (E_RNA) where: Base-Base interactions energy: -198.076 where: short stacking energy: -78.564 Base-Backbone interact. energy: -0.323 local terms energy: -70.019283 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -13.487 flat angles C4'-P-C4' energy: -14.499 flat angles P-C4'-P energy: -5.316 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: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -259.702358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.702358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.702358 (E_RNA) where: Base-Base interactions energy: -185.722 where: short stacking energy: -65.363 Base-Backbone interact. energy: -0.187 local terms energy: -73.793451 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -16.393 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -14.983 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: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -251.642741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.642741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.642741 (E_RNA) where: Base-Base interactions energy: -175.323 where: short stacking energy: -69.389 Base-Backbone interact. energy: -0.439 local terms energy: -75.880797 where: bonds (distance) C4'-P energy: -13.719 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -8.999 tors. eta vs tors. theta energy: -19.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -261.491246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.491246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.491246 (E_RNA) where: Base-Base interactions energy: -191.407 where: short stacking energy: -67.831 Base-Backbone interact. energy: -0.082 local terms energy: -70.002129 where: bonds (distance) C4'-P energy: -12.431 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -18.122 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: 1 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -248.127370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.127370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.127370 (E_RNA) where: Base-Base interactions energy: -186.312 where: short stacking energy: -70.198 Base-Backbone interact. energy: -0.218 local terms energy: -61.597268 where: bonds (distance) C4'-P energy: -12.049 bonds (distance) P-C4' energy: -14.277 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -0.514 tors. eta vs tors. theta energy: -17.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -245.569845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.569845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.569845 (E_RNA) where: Base-Base interactions energy: -169.016 where: short stacking energy: -83.304 Base-Backbone interact. energy: -0.003 local terms energy: -76.551205 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -12.156 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -22.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -240.867577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.867577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.867577 (E_RNA) where: Base-Base interactions energy: -166.645 where: short stacking energy: -67.236 Base-Backbone interact. energy: -0.001 local terms energy: -74.221595 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -13.231 flat angles C4'-P-C4' energy: -14.088 flat angles P-C4'-P energy: -8.859 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: 4 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -89.597340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.597340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.597340 (E_RNA) where: Base-Base interactions energy: -40.949 where: short stacking energy: -33.280 Base-Backbone interact. energy: -0.189 local terms energy: -48.458739 where: bonds (distance) C4'-P energy: -6.411 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -10.168 flat angles P-C4'-P energy: -11.357 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: 9, replica: 8 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -77.303873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.303873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.303873 (E_RNA) where: Base-Base interactions energy: -24.710 where: short stacking energy: -22.509 Base-Backbone interact. energy: -0.053 local terms energy: -52.540420 where: bonds (distance) C4'-P energy: -12.867 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -12.880 flat angles P-C4'-P energy: -8.421 tors. eta vs tors. theta energy: -4.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -95.360856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.360856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.360856 (E_RNA) where: Base-Base interactions energy: -47.530 where: short stacking energy: -30.840 Base-Backbone interact. energy: -0.214 local terms energy: -47.616985 where: bonds (distance) C4'-P energy: -8.633 bonds (distance) P-C4' energy: -13.628 flat angles C4'-P-C4' energy: -13.297 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -2.696 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: 5 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -277.887591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.887591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.887591 (E_RNA) where: Base-Base interactions energy: -204.374 where: short stacking energy: -81.940 Base-Backbone interact. energy: -0.128 local terms energy: -73.385731 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -5.083 tors. eta vs tors. theta energy: -20.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -260.104813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.104813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.104813 (E_RNA) where: Base-Base interactions energy: -184.333 where: short stacking energy: -71.945 Base-Backbone interact. energy: -0.134 local terms energy: -75.638101 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -16.036 flat angles C4'-P-C4' energy: -12.853 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: -20.198 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: 6 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -263.576526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.576526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.576526 (E_RNA) where: Base-Base interactions energy: -188.870 where: short stacking energy: -69.185 Base-Backbone interact. energy: -0.111 local terms energy: -74.594916 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -14.189 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -14.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -252.157894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.157894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.157894 (E_RNA) where: Base-Base interactions energy: -185.963 where: short stacking energy: -65.868 Base-Backbone interact. energy: -0.419 local terms energy: -65.776472 where: bonds (distance) C4'-P energy: -11.535 bonds (distance) P-C4' energy: -10.223 flat angles C4'-P-C4' energy: -14.608 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -15.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -246.990336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.990336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.990336 (E_RNA) where: Base-Base interactions energy: -176.774 where: short stacking energy: -66.037 Base-Backbone interact. energy: -0.254 local terms energy: -69.962304 where: bonds (distance) C4'-P energy: -12.014 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -14.557 flat angles P-C4'-P energy: -11.337 tors. eta vs tors. theta energy: -16.677 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: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -247.220590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.220590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.220590 (E_RNA) where: Base-Base interactions energy: -188.296 where: short stacking energy: -65.659 Base-Backbone interact. energy: -0.161 local terms energy: -58.763206 where: bonds (distance) C4'-P energy: -16.004 bonds (distance) P-C4' energy: -11.067 flat angles C4'-P-C4' energy: -11.261 flat angles P-C4'-P energy: -4.931 tors. eta vs tors. theta energy: -15.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -245.890575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.890575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.890575 (E_RNA) where: Base-Base interactions energy: -179.955 where: short stacking energy: -67.676 Base-Backbone interact. energy: -0.013 local terms energy: -65.922655 where: bonds (distance) C4'-P energy: -11.527 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -3.540 tors. eta vs tors. theta energy: -19.805 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: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -83.195199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.195199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.195199 (E_RNA) where: Base-Base interactions energy: -29.440 where: short stacking energy: -23.048 Base-Backbone interact. energy: -0.032 local terms energy: -53.723661 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -16.023 flat angles C4'-P-C4' energy: -13.932 flat angles P-C4'-P energy: -3.904 tors. eta vs tors. theta energy: -3.660 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: 9, replica: 4 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -75.446632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.446632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.446632 (E_RNA) where: Base-Base interactions energy: -31.287 where: short stacking energy: -30.776 Base-Backbone interact. energy: 0.342 local terms energy: -44.501642 where: bonds (distance) C4'-P energy: -11.870 bonds (distance) P-C4' energy: -16.727 flat angles C4'-P-C4' energy: -8.806 flat angles P-C4'-P energy: -3.955 tors. eta vs tors. theta energy: -3.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -101.603078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.603078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.603078 (E_RNA) where: Base-Base interactions energy: -59.643 where: short stacking energy: -23.403 Base-Backbone interact. energy: -0.212 local terms energy: -41.748445 where: bonds (distance) C4'-P energy: -14.954 bonds (distance) P-C4' energy: -7.646 flat angles C4'-P-C4' energy: -12.516 flat angles P-C4'-P energy: -1.808 tors. eta vs tors. theta energy: -4.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -261.248220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.248220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.248220 (E_RNA) where: Base-Base interactions energy: -185.180 where: short stacking energy: -76.867 Base-Backbone interact. energy: -0.024 local terms energy: -76.044855 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -12.815 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -21.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -252.887343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.887343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.887343 (E_RNA) where: Base-Base interactions energy: -176.678 where: short stacking energy: -69.469 Base-Backbone interact. energy: -0.578 local terms energy: -75.631348 where: bonds (distance) C4'-P energy: -12.107 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -18.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -254.194865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.194865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.194865 (E_RNA) where: Base-Base interactions energy: -178.839 where: short stacking energy: -62.975 Base-Backbone interact. energy: -0.029 local terms energy: -75.326916 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -14.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -261.071670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.071670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.071670 (E_RNA) where: Base-Base interactions energy: -189.481 where: short stacking energy: -65.312 Base-Backbone interact. energy: -0.246 local terms energy: -71.344601 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -11.526 flat angles P-C4'-P energy: -8.260 tors. eta vs tors. theta energy: -17.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -257.473176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.473176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.473176 (E_RNA) where: Base-Base interactions energy: -185.547 where: short stacking energy: -71.118 Base-Backbone interact. energy: -0.092 local terms energy: -71.835072 where: bonds (distance) C4'-P energy: -14.851 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -13.688 flat angles P-C4'-P energy: -7.476 tors. eta vs tors. theta energy: -19.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -243.151039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.151039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.151039 (E_RNA) where: Base-Base interactions energy: -174.581 where: short stacking energy: -63.416 Base-Backbone interact. energy: -0.195 local terms energy: -68.375301 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -11.864 flat angles C4'-P-C4' energy: -14.371 flat angles P-C4'-P energy: -8.948 tors. eta vs tors. theta energy: -16.051 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: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -213.937295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.937295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.937295 (E_RNA) where: Base-Base interactions energy: -158.241 where: short stacking energy: -61.045 Base-Backbone interact. energy: -0.294 local terms energy: -55.402613 where: bonds (distance) C4'-P energy: -8.732 bonds (distance) P-C4' energy: -9.849 flat angles C4'-P-C4' energy: -13.720 flat angles P-C4'-P energy: -9.484 tors. eta vs tors. theta energy: -13.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -80.195258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.195258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.195258 (E_RNA) where: Base-Base interactions energy: -27.610 where: short stacking energy: -23.737 Base-Backbone interact. energy: -0.158 local terms energy: -52.428114 where: bonds (distance) C4'-P energy: -12.940 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -12.839 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: -0.969 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: 9, replica: 7 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -100.641251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.641251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.641251 (E_RNA) where: Base-Base interactions energy: -56.618 where: short stacking energy: -27.433 Base-Backbone interact. energy: 0.257 local terms energy: -44.279398 where: bonds (distance) C4'-P energy: -15.045 bonds (distance) P-C4' energy: -9.762 flat angles C4'-P-C4' energy: -14.747 flat angles P-C4'-P energy: -2.754 tors. eta vs tors. theta energy: -1.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -82.720623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.720623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.720623 (E_RNA) where: Base-Base interactions energy: -42.956 where: short stacking energy: -32.468 Base-Backbone interact. energy: 1.998 local terms energy: -41.762526 where: bonds (distance) C4'-P energy: -9.471 bonds (distance) P-C4' energy: -9.773 flat angles C4'-P-C4' energy: -7.480 flat angles P-C4'-P energy: -9.547 tors. eta vs tors. theta energy: -5.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -279.693632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.693632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.693632 (E_RNA) where: Base-Base interactions energy: -201.666 where: short stacking energy: -80.794 Base-Backbone interact. energy: -0.008 local terms energy: -78.019784 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -5.319 tors. eta vs tors. theta energy: -24.176 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: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -256.247042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.247042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.247042 (E_RNA) where: Base-Base interactions energy: -189.057 where: short stacking energy: -67.095 Base-Backbone interact. energy: -0.439 local terms energy: -66.751428 where: bonds (distance) C4'-P energy: -9.471 bonds (distance) P-C4' energy: -12.642 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -15.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -248.606555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.606555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.606555 (E_RNA) where: Base-Base interactions energy: -180.366 where: short stacking energy: -78.487 Base-Backbone interact. energy: -0.018 local terms energy: -68.223001 where: bonds (distance) C4'-P energy: -10.868 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -14.727 flat angles P-C4'-P energy: -6.561 tors. eta vs tors. theta energy: -19.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -252.074733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.074733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.074733 (E_RNA) where: Base-Base interactions energy: -178.214 where: short stacking energy: -64.217 Base-Backbone interact. energy: -0.770 local terms energy: -73.091702 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -14.421 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -16.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -244.910048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.910048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.910048 (E_RNA) where: Base-Base interactions energy: -172.647 where: short stacking energy: -76.600 Base-Backbone interact. energy: -0.079 local terms energy: -72.184661 where: bonds (distance) C4'-P energy: -9.421 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -21.470 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: 2 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -243.197344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.197344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.197344 (E_RNA) where: Base-Base interactions energy: -164.258 where: short stacking energy: -74.599 Base-Backbone interact. energy: -0.001 local terms energy: -78.938437 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -19.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -234.426930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.426930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.426930 (E_RNA) where: Base-Base interactions energy: -169.115 where: short stacking energy: -61.052 Base-Backbone interact. energy: -0.182 local terms energy: -65.129573 where: bonds (distance) C4'-P energy: -12.987 bonds (distance) P-C4' energy: -10.946 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -9.453 tors. eta vs tors. theta energy: -15.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -86.189413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.189413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.189413 (E_RNA) where: Base-Base interactions energy: -41.901 where: short stacking energy: -28.889 Base-Backbone interact. energy: -0.308 local terms energy: -43.979779 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -13.439 flat angles P-C4'-P energy: -3.294 tors. eta vs tors. theta energy: 2.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -79.148612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.148612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.148612 (E_RNA) where: Base-Base interactions energy: -26.319 where: short stacking energy: -26.458 Base-Backbone interact. energy: -0.187 local terms energy: -52.641953 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -4.299 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -5.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -79.433290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.433290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.433290 (E_RNA) where: Base-Base interactions energy: -30.595 where: short stacking energy: -29.481 Base-Backbone interact. energy: 2.794 local terms energy: -51.632306 where: bonds (distance) C4'-P energy: -12.290 bonds (distance) P-C4' energy: -10.853 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -7.454 tors. eta vs tors. theta energy: -6.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -264.145338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.145338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.145338 (E_RNA) where: Base-Base interactions energy: -187.318 where: short stacking energy: -75.008 Base-Backbone interact. energy: -0.029 local terms energy: -76.798353 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -14.167 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -21.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -254.358438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.358438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.358438 (E_RNA) where: Base-Base interactions energy: -184.815 where: short stacking energy: -67.657 Base-Backbone interact. energy: -0.118 local terms energy: -69.425847 where: bonds (distance) C4'-P energy: -10.849 bonds (distance) P-C4' energy: -16.651 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -15.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -251.985212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.985212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.985212 (E_RNA) where: Base-Base interactions energy: -178.024 where: short stacking energy: -70.544 Base-Backbone interact. energy: -0.546 local terms energy: -73.415509 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -17.645 flat angles P-C4'-P energy: -6.473 tors. eta vs tors. theta energy: -17.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -252.237932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.237932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.237932 (E_RNA) where: Base-Base interactions energy: -180.213 where: short stacking energy: -66.980 Base-Backbone interact. energy: -0.588 local terms energy: -71.437552 where: bonds (distance) C4'-P energy: -12.165 bonds (distance) P-C4' energy: -14.957 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -15.424 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: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -244.749567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.749567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.749567 (E_RNA) where: Base-Base interactions energy: -170.956 where: short stacking energy: -70.818 Base-Backbone interact. energy: -0.005 local terms energy: -73.788832 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -13.591 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -6.633 tors. eta vs tors. theta energy: -21.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -245.681853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.681853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.681853 (E_RNA) where: Base-Base interactions energy: -173.729 where: short stacking energy: -73.119 Base-Backbone interact. energy: -0.002 local terms energy: -71.951212 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -14.106 flat angles P-C4'-P energy: -7.389 tors. eta vs tors. theta energy: -22.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -235.579442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.579442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.579442 (E_RNA) where: Base-Base interactions energy: -175.414 where: short stacking energy: -66.484 Base-Backbone interact. energy: -0.108 local terms energy: -60.057443 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -10.011 flat angles C4'-P-C4' energy: -14.019 flat angles P-C4'-P energy: -9.831 tors. eta vs tors. theta energy: -12.487 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: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -97.885774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.885774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.885774 (E_RNA) where: Base-Base interactions energy: -47.796 where: short stacking energy: -31.020 Base-Backbone interact. energy: -0.304 local terms energy: -49.785778 where: bonds (distance) C4'-P energy: -9.761 bonds (distance) P-C4' energy: -12.378 flat angles C4'-P-C4' energy: -14.745 flat angles P-C4'-P energy: -9.370 tors. eta vs tors. theta energy: -3.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -88.536707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.536707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.536707 (E_RNA) where: Base-Base interactions energy: -46.259 where: short stacking energy: -43.928 Base-Backbone interact. energy: -0.011 local terms energy: -42.266489 where: bonds (distance) C4'-P energy: -11.668 bonds (distance) P-C4' energy: -11.750 flat angles C4'-P-C4' energy: -6.885 flat angles P-C4'-P energy: -6.103 tors. eta vs tors. theta energy: -5.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -76.537296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.537296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.537296 (E_RNA) where: Base-Base interactions energy: -24.216 where: short stacking energy: -22.694 Base-Backbone interact. energy: -0.141 local terms energy: -52.179487 where: bonds (distance) C4'-P energy: -14.637 bonds (distance) P-C4' energy: -15.879 flat angles C4'-P-C4' energy: -12.277 flat angles P-C4'-P energy: -5.079 tors. eta vs tors. theta energy: -4.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -267.387234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.387234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.387234 (E_RNA) where: Base-Base interactions energy: -188.153 where: short stacking energy: -74.424 Base-Backbone interact. energy: -0.005 local terms energy: -79.229359 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -13.390 flat angles C4'-P-C4' energy: -18.173 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: -21.055 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: 5 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -254.389127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.389127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.389127 (E_RNA) where: Base-Base interactions energy: -177.435 where: short stacking energy: -72.413 Base-Backbone interact. energy: -0.085 local terms energy: -76.869638 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -16.296 flat angles C4'-P-C4' energy: -17.265 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -19.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -251.613062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.613062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.613062 (E_RNA) where: Base-Base interactions energy: -186.439 where: short stacking energy: -69.605 Base-Backbone interact. energy: -0.580 local terms energy: -64.593833 where: bonds (distance) C4'-P energy: -12.779 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -14.056 flat angles P-C4'-P energy: -6.909 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: 4, replica: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -249.477808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.477808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.477808 (E_RNA) where: Base-Base interactions energy: -174.423 where: short stacking energy: -67.854 Base-Backbone interact. energy: -0.046 local terms energy: -75.008632 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -15.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -245.727751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.727751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.727751 (E_RNA) where: Base-Base interactions energy: -172.688 where: short stacking energy: -62.640 Base-Backbone interact. energy: -0.276 local terms energy: -72.763540 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -8.944 tors. eta vs tors. theta energy: -15.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -232.374170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.374170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.374170 (E_RNA) where: Base-Base interactions energy: -166.330 where: short stacking energy: -57.153 Base-Backbone interact. energy: -0.158 local terms energy: -65.885892 where: bonds (distance) C4'-P energy: -11.674 bonds (distance) P-C4' energy: -11.573 flat angles C4'-P-C4' energy: -17.310 flat angles P-C4'-P energy: -9.602 tors. eta vs tors. theta energy: -15.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -246.517523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.517523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.517523 (E_RNA) where: Base-Base interactions energy: -185.743 where: short stacking energy: -72.902 Base-Backbone interact. energy: -0.482 local terms energy: -60.291932 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -8.516 flat angles C4'-P-C4' energy: -12.112 flat angles P-C4'-P energy: -4.073 tors. eta vs tors. theta energy: -20.788 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: 8, replica: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -83.055987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.055987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.055987 (E_RNA) where: Base-Base interactions energy: -37.288 where: short stacking energy: -28.745 Base-Backbone interact. energy: -0.125 local terms energy: -45.643148 where: bonds (distance) C4'-P energy: -11.562 bonds (distance) P-C4' energy: -12.183 flat angles C4'-P-C4' energy: -14.131 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: 0.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -79.181187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.181187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.181187 (E_RNA) where: Base-Base interactions energy: -27.549 where: short stacking energy: -27.549 Base-Backbone interact. energy: -0.093 local terms energy: -51.538428 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -12.705 flat angles C4'-P-C4' energy: -11.983 flat angles P-C4'-P energy: -6.777 tors. eta vs tors. theta energy: -5.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -87.511973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.511973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.511973 (E_RNA) where: Base-Base interactions energy: -27.107 where: short stacking energy: -27.107 Base-Backbone interact. energy: 0.437 local terms energy: -60.841892 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -10.688 tors. eta vs tors. theta energy: -4.101 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: 1, replica: 5 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -260.943875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.943875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.943875 (E_RNA) where: Base-Base interactions energy: -184.512 where: short stacking energy: -64.897 Base-Backbone interact. energy: -0.006 local terms energy: -76.426183 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -14.035 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: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -256.089457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.089457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.089457 (E_RNA) where: Base-Base interactions energy: -192.479 where: short stacking energy: -71.638 Base-Backbone interact. energy: -0.073 local terms energy: -63.538106 where: bonds (distance) C4'-P energy: -9.838 bonds (distance) P-C4' energy: -12.998 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -9.369 tors. eta vs tors. theta energy: -15.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -250.225159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.225159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.225159 (E_RNA) where: Base-Base interactions energy: -170.863 where: short stacking energy: -64.508 Base-Backbone interact. energy: -0.074 local terms energy: -79.288069 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -14.518 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -9.719 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: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -249.054313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.054313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.054313 (E_RNA) where: Base-Base interactions energy: -178.554 where: short stacking energy: -64.482 Base-Backbone interact. energy: -0.040 local terms energy: -70.460298 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -11.884 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -17.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -244.397988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.397988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.397988 (E_RNA) where: Base-Base interactions energy: -177.535 where: short stacking energy: -64.807 Base-Backbone interact. energy: -0.077 local terms energy: -66.785768 where: bonds (distance) C4'-P energy: -15.538 bonds (distance) P-C4' energy: -13.397 flat angles C4'-P-C4' energy: -16.828 flat angles P-C4'-P energy: -9.012 tors. eta vs tors. theta energy: -12.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -236.244254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.244254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.244254 (E_RNA) where: Base-Base interactions energy: -171.626 where: short stacking energy: -58.266 Base-Backbone interact. energy: -0.141 local terms energy: -64.477474 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -4.593 tors. eta vs tors. theta energy: -12.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -241.059512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.059512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.059512 (E_RNA) where: Base-Base interactions energy: -176.331 where: short stacking energy: -63.558 Base-Backbone interact. energy: -0.058 local terms energy: -64.670475 where: bonds (distance) C4'-P energy: -9.408 bonds (distance) P-C4' energy: -14.206 flat angles C4'-P-C4' energy: -12.447 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -15.955 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: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -83.399209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.399209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.399209 (E_RNA) where: Base-Base interactions energy: -34.336 where: short stacking energy: -30.413 Base-Backbone interact. energy: -0.225 local terms energy: -48.837684 where: bonds (distance) C4'-P energy: -7.856 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -11.309 flat angles P-C4'-P energy: -7.984 tors. eta vs tors. theta energy: -6.694 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: 9, replica: 8 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -83.880690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.880690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.880690 (E_RNA) where: Base-Base interactions energy: -30.432 where: short stacking energy: -21.746 Base-Backbone interact. energy: -0.387 local terms energy: -53.061963 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -9.767 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -2.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -81.782030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.782030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.782030 (E_RNA) where: Base-Base interactions energy: -28.552 where: short stacking energy: -28.552 Base-Backbone interact. energy: -0.212 local terms energy: -53.017945 where: bonds (distance) C4'-P energy: -10.828 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -11.766 flat angles P-C4'-P energy: -11.723 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: 1, replica: 5 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -266.661761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.661761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.661761 (E_RNA) where: Base-Base interactions energy: -190.824 where: short stacking energy: -77.838 Base-Backbone interact. energy: -0.111 local terms energy: -75.726194 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -12.330 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -9.941 tors. eta vs tors. theta energy: -22.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -249.719144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.719144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.719144 (E_RNA) where: Base-Base interactions energy: -180.992 where: short stacking energy: -61.781 Base-Backbone interact. energy: -0.113 local terms energy: -68.613744 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -15.391 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: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -254.430842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.430842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.430842 (E_RNA) where: Base-Base interactions energy: -179.643 where: short stacking energy: -73.308 Base-Backbone interact. energy: -0.523 local terms energy: -74.264767 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -11.278 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -20.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -251.181150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.181150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.181150 (E_RNA) where: Base-Base interactions energy: -184.075 where: short stacking energy: -71.571 Base-Backbone interact. energy: -0.102 local terms energy: -67.004135 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -11.785 flat angles C4'-P-C4' energy: -16.804 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -14.095 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: 5, replica: 1 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -246.397395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.397395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.397395 (E_RNA) where: Base-Base interactions energy: -174.459 where: short stacking energy: -68.098 Base-Backbone interact. energy: -0.094 local terms energy: -71.844317 where: bonds (distance) C4'-P energy: -12.410 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -13.808 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -14.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -251.755680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.755680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.755680 (E_RNA) where: Base-Base interactions energy: -187.590 where: short stacking energy: -78.534 Base-Backbone interact. energy: -0.069 local terms energy: -64.096797 where: bonds (distance) C4'-P energy: -7.994 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -12.149 flat angles P-C4'-P energy: -6.402 tors. eta vs tors. theta energy: -21.391 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: 203 Temperature: 1.200000 Total energy: -244.914539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.914539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.914539 (E_RNA) where: Base-Base interactions energy: -172.937 where: short stacking energy: -59.875 Base-Backbone interact. energy: -0.101 local terms energy: -71.876995 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -14.099 flat angles C4'-P-C4' energy: -11.448 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: -15.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -92.440770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.440770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.440770 (E_RNA) where: Base-Base interactions energy: -43.242 where: short stacking energy: -26.260 Base-Backbone interact. energy: 0.506 local terms energy: -49.704317 where: bonds (distance) C4'-P energy: -11.967 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -11.579 flat angles P-C4'-P energy: -8.899 tors. eta vs tors. theta energy: -2.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -84.641908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.641908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.641908 (E_RNA) where: Base-Base interactions energy: -39.691 where: short stacking energy: -30.130 Base-Backbone interact. energy: -0.000 local terms energy: -44.951000 where: bonds (distance) C4'-P energy: -11.351 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -13.208 flat angles P-C4'-P energy: -0.277 tors. eta vs tors. theta energy: -2.439 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: 4 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -75.235533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.235533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.235533 (E_RNA) where: Base-Base interactions energy: -27.992 where: short stacking energy: -26.953 Base-Backbone interact. energy: -0.313 local terms energy: -46.929853 where: bonds (distance) C4'-P energy: -9.295 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -13.398 flat angles P-C4'-P energy: -7.426 tors. eta vs tors. theta energy: -0.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -261.043878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.043878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.043878 (E_RNA) where: Base-Base interactions energy: -186.467 where: short stacking energy: -66.339 Base-Backbone interact. energy: -0.103 local terms energy: -74.473908 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -14.450 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -15.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -259.934349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.934349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.934349 (E_RNA) where: Base-Base interactions energy: -178.880 where: short stacking energy: -75.622 Base-Backbone interact. energy: -0.894 local terms energy: -80.160807 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -15.263 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -19.548 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: 6 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -257.922726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.922726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.922726 (E_RNA) where: Base-Base interactions energy: -188.816 where: short stacking energy: -62.909 Base-Backbone interact. energy: -0.434 local terms energy: -68.672896 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -14.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -252.058493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.058493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.058493 (E_RNA) where: Base-Base interactions energy: -175.114 where: short stacking energy: -75.066 Base-Backbone interact. energy: -0.004 local terms energy: -76.939988 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -11.445 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -21.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -243.314236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.314236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.314236 (E_RNA) where: Base-Base interactions energy: -170.526 where: short stacking energy: -67.216 Base-Backbone interact. energy: -0.085 local terms energy: -72.702330 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -11.884 tors. eta vs tors. theta energy: -11.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -237.195649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.195649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.195649 (E_RNA) where: Base-Base interactions energy: -159.375 where: short stacking energy: -62.114 Base-Backbone interact. energy: -0.056 local terms energy: -77.764896 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -16.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -237.449434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.449434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.449434 (E_RNA) where: Base-Base interactions energy: -169.437 where: short stacking energy: -63.430 Base-Backbone interact. energy: -0.008 local terms energy: -68.004540 where: bonds (distance) C4'-P energy: -12.095 bonds (distance) P-C4' energy: -12.129 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -18.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -81.595820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.595820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.595820 (E_RNA) where: Base-Base interactions energy: -32.184 where: short stacking energy: -22.823 Base-Backbone interact. energy: -0.336 local terms energy: -49.075559 where: bonds (distance) C4'-P energy: -13.498 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -12.983 flat angles P-C4'-P energy: -9.385 tors. eta vs tors. theta energy: 2.603 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: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -82.743513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.743513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.743513 (E_RNA) where: Base-Base interactions energy: -33.880 where: short stacking energy: -29.341 Base-Backbone interact. energy: -0.289 local terms energy: -48.574030 where: bonds (distance) C4'-P energy: -10.673 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -13.004 flat angles P-C4'-P energy: -3.975 tors. eta vs tors. theta energy: -1.792 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: 7 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -85.731389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.731389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.731389 (E_RNA) where: Base-Base interactions energy: -36.582 where: short stacking energy: -28.182 Base-Backbone interact. energy: -0.237 local terms energy: -48.911724 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -14.593 flat angles C4'-P-C4' energy: -6.136 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -3.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -258.376224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.376224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.376224 (E_RNA) where: Base-Base interactions energy: -188.679 where: short stacking energy: -66.247 Base-Backbone interact. energy: -0.105 local terms energy: -69.591949 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -7.753 tors. eta vs tors. theta energy: -12.501 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: 6 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -261.539636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.539636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.539636 (E_RNA) where: Base-Base interactions energy: -187.354 where: short stacking energy: -69.459 Base-Backbone interact. energy: -0.107 local terms energy: -74.078607 where: bonds (distance) C4'-P energy: -14.485 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -10.902 tors. eta vs tors. theta energy: -16.898 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: 3, replica: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -254.765440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.765440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.765440 (E_RNA) where: Base-Base interactions energy: -182.654 where: short stacking energy: -69.380 Base-Backbone interact. energy: -0.162 local terms energy: -71.949002 where: bonds (distance) C4'-P energy: -12.657 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -7.539 tors. eta vs tors. theta energy: -18.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -254.118695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.118695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.118695 (E_RNA) where: Base-Base interactions energy: -175.559 where: short stacking energy: -77.691 Base-Backbone interact. energy: -0.003 local terms energy: -78.555802 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -15.518 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -21.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -238.469845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.469845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.469845 (E_RNA) where: Base-Base interactions energy: -177.909 where: short stacking energy: -58.664 Base-Backbone interact. energy: 0.993 local terms energy: -61.553667 where: bonds (distance) C4'-P energy: -11.456 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -5.658 tors. eta vs tors. theta energy: -12.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -238.160096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.160096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.160096 (E_RNA) where: Base-Base interactions energy: -173.702 where: short stacking energy: -65.195 Base-Backbone interact. energy: -0.150 local terms energy: -64.307772 where: bonds (distance) C4'-P energy: -6.841 bonds (distance) P-C4' energy: -11.260 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -16.954 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: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -230.637367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.637367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.637367 (E_RNA) where: Base-Base interactions energy: -164.730 where: short stacking energy: -65.734 Base-Backbone interact. energy: -0.459 local terms energy: -65.447675 where: bonds (distance) C4'-P energy: -10.671 bonds (distance) P-C4' energy: -12.666 flat angles C4'-P-C4' energy: -12.276 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -16.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -94.972903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.972903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.972903 (E_RNA) where: Base-Base interactions energy: -31.765 where: short stacking energy: -31.519 Base-Backbone interact. energy: 0.336 local terms energy: -63.543502 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -15.296 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -5.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -80.677763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.677763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.677763 (E_RNA) where: Base-Base interactions energy: -41.657 where: short stacking energy: -19.843 Base-Backbone interact. energy: -0.231 local terms energy: -38.789384 where: bonds (distance) C4'-P energy: -4.871 bonds (distance) P-C4' energy: -4.978 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -4.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -89.891001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.891001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.891001 (E_RNA) where: Base-Base interactions energy: -37.523 where: short stacking energy: -25.618 Base-Backbone interact. energy: -0.019 local terms energy: -52.349467 where: bonds (distance) C4'-P energy: -12.592 bonds (distance) P-C4' energy: -14.712 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -10.124 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: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -268.937242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.937242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.937242 (E_RNA) where: Base-Base interactions energy: -183.778 where: short stacking energy: -70.316 Base-Backbone interact. energy: -0.090 local terms energy: -85.069543 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -14.167 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: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -262.772360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.772360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.772360 (E_RNA) where: Base-Base interactions energy: -191.657 where: short stacking energy: -65.676 Base-Backbone interact. energy: -0.031 local terms energy: -71.085056 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -4.609 tors. eta vs tors. theta energy: -17.136 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: 206 Temperature: 1.000000 Total energy: -264.757995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.757995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.757995 (E_RNA) where: Base-Base interactions energy: -184.986 where: short stacking energy: -77.436 Base-Backbone interact. energy: -0.005 local terms energy: -79.767443 where: bonds (distance) C4'-P energy: -15.782 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -10.414 tors. eta vs tors. theta energy: -19.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -239.788122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.788122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.788122 (E_RNA) where: Base-Base interactions energy: -175.482 where: short stacking energy: -60.181 Base-Backbone interact. energy: -0.053 local terms energy: -64.252932 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -6.596 tors. eta vs tors. theta energy: -13.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -249.189293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.189293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.189293 (E_RNA) where: Base-Base interactions energy: -172.705 where: short stacking energy: -66.544 Base-Backbone interact. energy: -0.045 local terms energy: -76.439076 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -15.999 flat angles P-C4'-P energy: -12.733 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: 6, replica: 1 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -241.158388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.158388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.158388 (E_RNA) where: Base-Base interactions energy: -173.376 where: short stacking energy: -72.045 Base-Backbone interact. energy: -0.006 local terms energy: -67.776117 where: bonds (distance) C4'-P energy: -8.772 bonds (distance) P-C4' energy: -12.992 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -18.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -249.880083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.880083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.880083 (E_RNA) where: Base-Base interactions energy: -171.185 where: short stacking energy: -70.601 Base-Backbone interact. energy: -0.001 local terms energy: -78.694061 where: bonds (distance) C4'-P energy: -15.729 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -10.588 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: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -83.611165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.611165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.611165 (E_RNA) where: Base-Base interactions energy: -31.444 where: short stacking energy: -31.444 Base-Backbone interact. energy: -0.004 local terms energy: -52.163591 where: bonds (distance) C4'-P energy: -12.195 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -8.719 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -4.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -93.612510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.612510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.612510 (E_RNA) where: Base-Base interactions energy: -47.459 where: short stacking energy: -21.309 Base-Backbone interact. energy: -0.833 local terms energy: -45.320705 where: bonds (distance) C4'-P energy: -12.864 bonds (distance) P-C4' energy: -12.586 flat angles C4'-P-C4' energy: -10.248 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: -1.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -78.414457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.414457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.414457 (E_RNA) where: Base-Base interactions energy: -28.561 where: short stacking energy: -28.095 Base-Backbone interact. energy: -0.152 local terms energy: -49.701779 where: bonds (distance) C4'-P energy: -13.965 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -14.124 flat angles P-C4'-P energy: -4.102 tors. eta vs tors. theta energy: -2.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -265.725716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.725716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.725716 (E_RNA) where: Base-Base interactions energy: -193.731 where: short stacking energy: -82.346 Base-Backbone interact. energy: -0.085 local terms energy: -71.909579 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -12.024 flat angles C4'-P-C4' energy: -14.015 flat angles P-C4'-P energy: -6.980 tors. eta vs tors. theta energy: -22.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -263.657982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.657982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.657982 (E_RNA) where: Base-Base interactions energy: -187.450 where: short stacking energy: -74.889 Base-Backbone interact. energy: -0.101 local terms energy: -76.106856 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -18.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -250.186850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.186850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.186850 (E_RNA) where: Base-Base interactions energy: -175.930 where: short stacking energy: -62.757 Base-Backbone interact. energy: -0.061 local terms energy: -74.195645 where: bonds (distance) C4'-P energy: -12.921 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -14.118 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: 4, replica: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -249.006606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.006606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.006606 (E_RNA) where: Base-Base interactions energy: -184.282 where: short stacking energy: -76.554 Base-Backbone interact. energy: -0.026 local terms energy: -64.698910 where: bonds (distance) C4'-P energy: -9.011 bonds (distance) P-C4' energy: -12.228 flat angles C4'-P-C4' energy: -14.888 flat angles P-C4'-P energy: -8.846 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: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -247.446411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.446411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.446411 (E_RNA) where: Base-Base interactions energy: -173.961 where: short stacking energy: -73.292 Base-Backbone interact. energy: -0.249 local terms energy: -73.236448 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -11.803 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -19.738 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: 6, replica: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -245.357001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.357001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.357001 (E_RNA) where: Base-Base interactions energy: -177.590 where: short stacking energy: -70.407 Base-Backbone interact. energy: -0.125 local terms energy: -67.642035 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -13.525 flat angles C4'-P-C4' energy: -14.469 flat angles P-C4'-P energy: -7.370 tors. eta vs tors. theta energy: -18.200 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: 1 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -240.050806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.050806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.050806 (E_RNA) where: Base-Base interactions energy: -177.273 where: short stacking energy: -65.759 Base-Backbone interact. energy: -0.227 local terms energy: -62.551451 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -8.448 flat angles C4'-P-C4' energy: -12.106 flat angles P-C4'-P energy: -10.156 tors. eta vs tors. theta energy: -17.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -92.961110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.961110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.961110 (E_RNA) where: Base-Base interactions energy: -41.891 where: short stacking energy: -31.632 Base-Backbone interact. energy: -0.082 local terms energy: -50.988120 where: bonds (distance) C4'-P energy: -16.797 bonds (distance) P-C4' energy: -13.325 flat angles C4'-P-C4' energy: -8.525 flat angles P-C4'-P energy: -4.992 tors. eta vs tors. theta energy: -7.349 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: 207 Temperature: 1.300000 Total energy: -82.240400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.240400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.240400 (E_RNA) where: Base-Base interactions energy: -31.414 where: short stacking energy: -23.312 Base-Backbone interact. energy: 0.828 local terms energy: -51.654155 where: bonds (distance) C4'-P energy: -12.359 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -3.929 tors. eta vs tors. theta energy: -4.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -79.579307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.579307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.579307 (E_RNA) where: Base-Base interactions energy: -38.503 where: short stacking energy: -26.325 Base-Backbone interact. energy: -0.090 local terms energy: -40.986122 where: bonds (distance) C4'-P energy: -9.139 bonds (distance) P-C4' energy: -9.681 flat angles C4'-P-C4' energy: -10.729 flat angles P-C4'-P energy: -7.548 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: 1, replica: 9 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -271.177654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.177654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.177654 (E_RNA) where: Base-Base interactions energy: -190.803 where: short stacking energy: -74.659 Base-Backbone interact. energy: -0.054 local terms energy: -80.320784 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -15.313 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -22.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -255.615422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.615422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.615422 (E_RNA) where: Base-Base interactions energy: -184.399 where: short stacking energy: -67.038 Base-Backbone interact. energy: -0.095 local terms energy: -71.121547 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -12.638 flat angles C4'-P-C4' energy: -13.923 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -18.435 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: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -256.140956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.140956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.140956 (E_RNA) where: Base-Base interactions energy: -182.446 where: short stacking energy: -73.332 Base-Backbone interact. energy: -0.564 local terms energy: -73.130580 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -13.145 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -7.175 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: 4, replica: 6 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -242.222757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.222757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.222757 (E_RNA) where: Base-Base interactions energy: -179.652 where: short stacking energy: -65.113 Base-Backbone interact. energy: -0.363 local terms energy: -62.207292 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -8.381 flat angles C4'-P-C4' energy: -17.626 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -11.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -256.205983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.205983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.205983 (E_RNA) where: Base-Base interactions energy: -182.851 where: short stacking energy: -78.517 Base-Backbone interact. energy: -0.134 local terms energy: -73.221357 where: bonds (distance) C4'-P energy: -7.848 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -16.740 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -21.666 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: 208 Temperature: 1.150000 Total energy: -243.006246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.006246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.006246 (E_RNA) where: Base-Base interactions energy: -170.809 where: short stacking energy: -68.178 Base-Backbone interact. energy: -0.403 local terms energy: -71.793894 where: bonds (distance) C4'-P energy: -13.901 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -13.720 flat angles P-C4'-P energy: -10.515 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: 7, replica: 1 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -232.372357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.372357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.372357 (E_RNA) where: Base-Base interactions energy: -167.238 where: short stacking energy: -56.035 Base-Backbone interact. energy: -1.275 local terms energy: -63.859499 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -13.019 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -13.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -84.728399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.728399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.728399 (E_RNA) where: Base-Base interactions energy: -36.555 where: short stacking energy: -26.972 Base-Backbone interact. energy: -0.225 local terms energy: -47.947750 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -10.259 flat angles C4'-P-C4' energy: -12.743 flat angles P-C4'-P energy: -6.814 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: 9, replica: 4 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -82.609380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.609380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.609380 (E_RNA) where: Base-Base interactions energy: -30.711 where: short stacking energy: -26.354 Base-Backbone interact. energy: -0.226 local terms energy: -51.672307 where: bonds (distance) C4'-P energy: -9.638 bonds (distance) P-C4' energy: -13.727 flat angles C4'-P-C4' energy: -14.746 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -3.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -86.218041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.218041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.218041 (E_RNA) where: Base-Base interactions energy: -39.554 where: short stacking energy: -39.554 Base-Backbone interact. energy: -0.032 local terms energy: -46.631813 where: bonds (distance) C4'-P energy: -8.601 bonds (distance) P-C4' energy: -10.610 flat angles C4'-P-C4' energy: -11.622 flat angles P-C4'-P energy: -7.669 tors. eta vs tors. theta energy: -8.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -268.099674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.099674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.099674 (E_RNA) where: Base-Base interactions energy: -198.175 where: short stacking energy: -78.757 Base-Backbone interact. energy: -0.293 local terms energy: -69.631507 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -10.567 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -7.475 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: 2, replica: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -273.971690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.971690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.971690 (E_RNA) where: Base-Base interactions energy: -200.113 where: short stacking energy: -81.232 Base-Backbone interact. energy: -0.047 local terms energy: -73.810978 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -14.348 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -7.726 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: 3, replica: 3 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -252.794648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.794648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.794648 (E_RNA) where: Base-Base interactions energy: -178.335 where: short stacking energy: -72.806 Base-Backbone interact. energy: -0.937 local terms energy: -73.522728 where: bonds (distance) C4'-P energy: -12.204 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -16.902 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: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -252.456994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.456994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.456994 (E_RNA) where: Base-Base interactions energy: -171.488 where: short stacking energy: -70.535 Base-Backbone interact. energy: -0.000 local terms energy: -80.969023 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -13.706 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -22.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -239.320761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.320761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.320761 (E_RNA) where: Base-Base interactions energy: -176.109 where: short stacking energy: -68.046 Base-Backbone interact. energy: -0.092 local terms energy: -63.120129 where: bonds (distance) C4'-P energy: -10.731 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -13.037 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -13.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -237.879902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.879902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.879902 (E_RNA) where: Base-Base interactions energy: -170.096 where: short stacking energy: -65.427 Base-Backbone interact. energy: 1.213 local terms energy: -68.996972 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -8.536 tors. eta vs tors. theta energy: -15.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -234.642089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.642089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.642089 (E_RNA) where: Base-Base interactions energy: -168.151 where: short stacking energy: -61.655 Base-Backbone interact. energy: -0.016 local terms energy: -66.475318 where: bonds (distance) C4'-P energy: -15.539 bonds (distance) P-C4' energy: -14.034 flat angles C4'-P-C4' energy: -12.953 flat angles P-C4'-P energy: -5.853 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: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -84.951707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.951707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.951707 (E_RNA) where: Base-Base interactions energy: -33.262 where: short stacking energy: -16.641 Base-Backbone interact. energy: 0.027 local terms energy: -51.716495 where: bonds (distance) C4'-P energy: -15.666 bonds (distance) P-C4' energy: -13.804 flat angles C4'-P-C4' energy: -15.193 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: 0.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -86.446440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.446440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.446440 (E_RNA) where: Base-Base interactions energy: -37.055 where: short stacking energy: -31.024 Base-Backbone interact. energy: -0.051 local terms energy: -49.340155 where: bonds (distance) C4'-P energy: -11.802 bonds (distance) P-C4' energy: -9.647 flat angles C4'-P-C4' energy: -15.808 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -3.987 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: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -86.290742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.290742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.290742 (E_RNA) where: Base-Base interactions energy: -33.248 where: short stacking energy: -28.105 Base-Backbone interact. energy: -0.027 local terms energy: -53.015253 where: bonds (distance) C4'-P energy: -13.455 bonds (distance) P-C4' energy: -14.578 flat angles C4'-P-C4' energy: -14.477 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -1.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -266.876108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.876108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.876108 (E_RNA) where: Base-Base interactions energy: -183.874 where: short stacking energy: -74.173 Base-Backbone interact. energy: -0.148 local terms energy: -82.853576 where: bonds (distance) C4'-P energy: -16.192 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -14.095 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -20.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -256.143926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.143926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.143926 (E_RNA) where: Base-Base interactions energy: -176.837 where: short stacking energy: -71.355 Base-Backbone interact. energy: 0.548 local terms energy: -79.855000 where: bonds (distance) C4'-P energy: -16.108 bonds (distance) P-C4' energy: -14.788 flat angles C4'-P-C4' energy: -13.490 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -21.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -266.272526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.272526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.272526 (E_RNA) where: Base-Base interactions energy: -190.306 where: short stacking energy: -75.141 Base-Backbone interact. energy: -0.032 local terms energy: -75.934073 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -14.883 flat angles P-C4'-P energy: -7.879 tors. eta vs tors. theta energy: -23.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -257.289297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.289297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.289297 (E_RNA) where: Base-Base interactions energy: -181.527 where: short stacking energy: -71.451 Base-Backbone interact. energy: -0.004 local terms energy: -75.758878 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -15.672 flat angles P-C4'-P energy: -6.381 tors. eta vs tors. theta energy: -20.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -238.112167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.112167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.112167 (E_RNA) where: Base-Base interactions energy: -172.790 where: short stacking energy: -64.123 Base-Backbone interact. energy: -0.117 local terms energy: -65.205586 where: bonds (distance) C4'-P energy: -14.488 bonds (distance) P-C4' energy: -15.859 flat angles C4'-P-C4' energy: -13.898 flat angles P-C4'-P energy: -3.716 tors. eta vs tors. theta energy: -17.245 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: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -244.843892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.843892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.843892 (E_RNA) where: Base-Base interactions energy: -181.193 where: short stacking energy: -69.014 Base-Backbone interact. energy: -0.327 local terms energy: -63.324363 where: bonds (distance) C4'-P energy: -12.939 bonds (distance) P-C4' energy: -12.198 flat angles C4'-P-C4' energy: -12.453 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -16.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -243.918809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.918809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.918809 (E_RNA) where: Base-Base interactions energy: -173.662 where: short stacking energy: -67.162 Base-Backbone interact. energy: -0.001 local terms energy: -70.255755 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -11.874 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: -20.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -96.703188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.703188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.703188 (E_RNA) where: Base-Base interactions energy: -54.378 where: short stacking energy: -27.770 Base-Backbone interact. energy: -0.025 local terms energy: -42.300304 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -11.877 flat angles C4'-P-C4' energy: -13.780 flat angles P-C4'-P energy: -0.666 tors. eta vs tors. theta energy: -2.566 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: 210 Temperature: 1.300000 Total energy: -113.920268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.920268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.920268 (E_RNA) where: Base-Base interactions energy: -69.963 where: short stacking energy: -24.699 Base-Backbone interact. energy: -0.363 local terms energy: -43.593742 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -15.332 flat angles C4'-P-C4' energy: -1.160 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: -4.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -75.772575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.772575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.772575 (E_RNA) where: Base-Base interactions energy: -24.782 where: short stacking energy: -24.782 Base-Backbone interact. energy: -0.373 local terms energy: -50.617792 where: bonds (distance) C4'-P energy: -7.825 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -12.407 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -2.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -268.655926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.655926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.655926 (E_RNA) where: Base-Base interactions energy: -189.387 where: short stacking energy: -80.882 Base-Backbone interact. energy: -0.002 local terms energy: -79.266894 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -15.988 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -20.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -279.251631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.251631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.251631 (E_RNA) where: Base-Base interactions energy: -206.887 where: short stacking energy: -82.905 Base-Backbone interact. energy: -0.004 local terms energy: -72.360384 where: bonds (distance) C4'-P energy: -12.497 bonds (distance) P-C4' energy: -15.989 flat angles C4'-P-C4' energy: -16.931 flat angles P-C4'-P energy: -4.969 tors. eta vs tors. theta energy: -21.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -256.137618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.137618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.137618 (E_RNA) where: Base-Base interactions energy: -184.693 where: short stacking energy: -68.269 Base-Backbone interact. energy: -0.243 local terms energy: -71.201237 where: bonds (distance) C4'-P energy: -12.391 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -17.278 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -15.664 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: 211 Temperature: 1.050000 Total energy: -249.220007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.220007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.220007 (E_RNA) where: Base-Base interactions energy: -184.532 where: short stacking energy: -69.862 Base-Backbone interact. energy: 0.531 local terms energy: -65.218632 where: bonds (distance) C4'-P energy: -14.140 bonds (distance) P-C4' energy: -12.232 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -14.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -248.017266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.017266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.017266 (E_RNA) where: Base-Base interactions energy: -173.096 where: short stacking energy: -66.824 Base-Backbone interact. energy: -0.608 local terms energy: -74.313190 where: bonds (distance) C4'-P energy: -13.998 bonds (distance) P-C4' energy: -12.425 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -10.066 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: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -245.743939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.743939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.743939 (E_RNA) where: Base-Base interactions energy: -177.679 where: short stacking energy: -68.197 Base-Backbone interact. energy: -0.267 local terms energy: -67.797201 where: bonds (distance) C4'-P energy: -13.514 bonds (distance) P-C4' energy: -14.327 flat angles C4'-P-C4' energy: -17.893 flat angles P-C4'-P energy: -5.475 tors. eta vs tors. theta energy: -16.589 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: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -242.742025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.742025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.742025 (E_RNA) where: Base-Base interactions energy: -168.603 where: short stacking energy: -68.758 Base-Backbone interact. energy: -0.137 local terms energy: -74.002310 where: bonds (distance) C4'-P energy: -10.050 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -17.786 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -17.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -98.850006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.850006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.850006 (E_RNA) where: Base-Base interactions energy: -39.117 where: short stacking energy: -31.513 Base-Backbone interact. energy: -0.531 local terms energy: -59.202158 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -11.864 flat angles P-C4'-P energy: -8.105 tors. eta vs tors. theta energy: -7.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -79.292284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.292284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.292284 (E_RNA) where: Base-Base interactions energy: -29.655 where: short stacking energy: -29.655 Base-Backbone interact. energy: -0.016 local terms energy: -49.621634 where: bonds (distance) C4'-P energy: -10.528 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -1.378 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: 10, replica: 7 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -82.069525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.069525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.069525 (E_RNA) where: Base-Base interactions energy: -28.008 where: short stacking energy: -28.008 Base-Backbone interact. energy: -0.012 local terms energy: -54.048798 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -12.414 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: 0.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -268.996290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.996290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.996290 (E_RNA) where: Base-Base interactions energy: -191.878 where: short stacking energy: -71.639 Base-Backbone interact. energy: -0.890 local terms energy: -76.228588 where: bonds (distance) C4'-P energy: -14.433 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -6.940 tors. eta vs tors. theta energy: -21.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -264.844381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.844381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.844381 (E_RNA) where: Base-Base interactions energy: -194.339 where: short stacking energy: -77.007 Base-Backbone interact. energy: -0.091 local terms energy: -70.415077 where: bonds (distance) C4'-P energy: -13.972 bonds (distance) P-C4' energy: -13.242 flat angles C4'-P-C4' energy: -13.211 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -21.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -257.639579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.639579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.639579 (E_RNA) where: Base-Base interactions energy: -189.971 where: short stacking energy: -70.660 Base-Backbone interact. energy: -0.150 local terms energy: -67.518508 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -10.903 flat angles P-C4'-P energy: -8.348 tors. eta vs tors. theta energy: -17.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -253.750353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.750353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.750353 (E_RNA) where: Base-Base interactions energy: -182.107 where: short stacking energy: -65.748 Base-Backbone interact. energy: -0.413 local terms energy: -71.229614 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -18.002 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: -14.513 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: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -260.001245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.001245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.001245 (E_RNA) where: Base-Base interactions energy: -179.002 where: short stacking energy: -72.905 Base-Backbone interact. energy: -0.002 local terms energy: -80.997387 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -14.400 flat angles C4'-P-C4' energy: -16.346 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -22.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -243.289295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.289295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.289295 (E_RNA) where: Base-Base interactions energy: -174.817 where: short stacking energy: -61.293 Base-Backbone interact. energy: -0.293 local terms energy: -68.179650 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -12.672 flat angles P-C4'-P energy: -9.441 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: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -237.328328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.328328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.328328 (E_RNA) where: Base-Base interactions energy: -166.131 where: short stacking energy: -61.594 Base-Backbone interact. energy: -0.292 local terms energy: -70.905652 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -11.934 flat angles C4'-P-C4' energy: -13.924 flat angles P-C4'-P energy: -7.417 tors. eta vs tors. theta energy: -20.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -79.108732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.108732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.108732 (E_RNA) where: Base-Base interactions energy: -31.433 where: short stacking energy: -18.270 Base-Backbone interact. energy: -0.309 local terms energy: -47.366273 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -10.280 flat angles P-C4'-P energy: -6.696 tors. eta vs tors. theta energy: 0.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -78.050547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.050547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.050547 (E_RNA) where: Base-Base interactions energy: -28.241 where: short stacking energy: -28.241 Base-Backbone interact. energy: -0.178 local terms energy: -49.630974 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -17.358 flat angles C4'-P-C4' energy: -6.419 flat angles P-C4'-P energy: -5.242 tors. eta vs tors. theta energy: -6.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -86.022731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.022731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.022731 (E_RNA) where: Base-Base interactions energy: -35.310 where: short stacking energy: -35.283 Base-Backbone interact. energy: -0.121 local terms energy: -50.591365 where: bonds (distance) C4'-P energy: -9.337 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -11.142 flat angles P-C4'-P energy: -6.579 tors. eta vs tors. theta energy: -7.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -270.087471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.087471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.087471 (E_RNA) where: Base-Base interactions energy: -188.848 where: short stacking energy: -78.857 Base-Backbone interact. energy: -0.005 local terms energy: -81.235270 where: bonds (distance) C4'-P energy: -14.186 bonds (distance) P-C4' energy: -17.693 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -23.595 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: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -258.610157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.610157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.610157 (E_RNA) where: Base-Base interactions energy: -186.003 where: short stacking energy: -68.633 Base-Backbone interact. energy: -0.112 local terms energy: -72.495885 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -16.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -254.834815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.834815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.834815 (E_RNA) where: Base-Base interactions energy: -177.402 where: short stacking energy: -73.165 Base-Backbone interact. energy: -0.027 local terms energy: -77.406206 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -15.339 flat angles P-C4'-P energy: -9.586 tors. eta vs tors. theta energy: -20.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -255.993375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.993375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.993375 (E_RNA) where: Base-Base interactions energy: -186.795 where: short stacking energy: -68.936 Base-Backbone interact. energy: -0.156 local terms energy: -69.042383 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -14.450 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: -15.987 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: 10 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -250.260584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.260584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.260584 (E_RNA) where: Base-Base interactions energy: -189.731 where: short stacking energy: -74.392 Base-Backbone interact. energy: -0.059 local terms energy: -60.471495 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -8.488 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -3.417 tors. eta vs tors. theta energy: -18.990 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: 6 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -250.974828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.974828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.974828 (E_RNA) where: Base-Base interactions energy: -185.681 where: short stacking energy: -67.333 Base-Backbone interact. energy: -0.308 local terms energy: -64.985671 where: bonds (distance) C4'-P energy: -11.512 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -12.873 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -15.221 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: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -243.700357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.700357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.700357 (E_RNA) where: Base-Base interactions energy: -175.936 where: short stacking energy: -58.464 Base-Backbone interact. energy: -0.115 local terms energy: -67.649836 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -12.442 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -14.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -87.650031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.650031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.650031 (E_RNA) where: Base-Base interactions energy: -42.378 where: short stacking energy: -29.855 Base-Backbone interact. energy: -0.519 local terms energy: -44.753674 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -9.363 flat angles C4'-P-C4' energy: -12.362 flat angles P-C4'-P energy: -4.912 tors. eta vs tors. theta energy: -3.228 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: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -85.357748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.357748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.357748 (E_RNA) where: Base-Base interactions energy: -37.584 where: short stacking energy: -28.757 Base-Backbone interact. energy: -0.167 local terms energy: -47.607165 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -13.957 flat angles C4'-P-C4' energy: -9.036 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -0.866 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: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -76.999454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.999454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.999454 (E_RNA) where: Base-Base interactions energy: -34.259 where: short stacking energy: -33.555 Base-Backbone interact. energy: -0.453 local terms energy: -42.287525 where: bonds (distance) C4'-P energy: -10.501 bonds (distance) P-C4' energy: -10.855 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -5.090 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: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -256.349563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.349563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.349563 (E_RNA) where: Base-Base interactions energy: -185.758 where: short stacking energy: -70.962 Base-Backbone interact. energy: -0.097 local terms energy: -70.494236 where: bonds (distance) C4'-P energy: -14.107 bonds (distance) P-C4' energy: -13.053 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -13.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -257.029754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.029754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.029754 (E_RNA) where: Base-Base interactions energy: -176.557 where: short stacking energy: -70.916 Base-Backbone interact. energy: -0.678 local terms energy: -79.795407 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -16.400 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -19.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -252.363769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.363769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.363769 (E_RNA) where: Base-Base interactions energy: -182.881 where: short stacking energy: -67.494 Base-Backbone interact. energy: -0.371 local terms energy: -69.111242 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -10.986 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -14.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -244.332258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.332258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.332258 (E_RNA) where: Base-Base interactions energy: -169.180 where: short stacking energy: -66.275 Base-Backbone interact. energy: -0.124 local terms energy: -75.028151 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -14.127 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -16.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -243.700374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.700374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.700374 (E_RNA) where: Base-Base interactions energy: -170.314 where: short stacking energy: -72.556 Base-Backbone interact. energy: -0.007 local terms energy: -73.379318 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -6.761 tors. eta vs tors. theta energy: -20.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -247.195250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.195250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.195250 (E_RNA) where: Base-Base interactions energy: -174.367 where: short stacking energy: -73.501 Base-Backbone interact. energy: 1.066 local terms energy: -73.894570 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -14.398 flat angles C4'-P-C4' energy: -15.982 flat angles P-C4'-P energy: -11.707 tors. eta vs tors. theta energy: -19.464 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: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -232.962309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.962309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.962309 (E_RNA) where: Base-Base interactions energy: -160.591 where: short stacking energy: -62.696 Base-Backbone interact. energy: -0.378 local terms energy: -71.993453 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -6.338 tors. eta vs tors. theta energy: -20.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -79.412311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.412311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.412311 (E_RNA) where: Base-Base interactions energy: -28.582 where: short stacking energy: -22.447 Base-Backbone interact. energy: -0.228 local terms energy: -50.602229 where: bonds (distance) C4'-P energy: -10.497 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -7.585 tors. eta vs tors. theta energy: -1.585 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: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -77.589001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.589001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.589001 (E_RNA) where: Base-Base interactions energy: -25.615 where: short stacking energy: -19.475 Base-Backbone interact. energy: -0.406 local terms energy: -51.567842 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -16.481 flat angles C4'-P-C4' energy: -10.994 flat angles P-C4'-P energy: -7.700 tors. eta vs tors. theta energy: -1.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -79.576613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.576613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.576613 (E_RNA) where: Base-Base interactions energy: -37.225 where: short stacking energy: -32.583 Base-Backbone interact. energy: -0.654 local terms energy: -41.697835 where: bonds (distance) C4'-P energy: -7.952 bonds (distance) P-C4' energy: -13.887 flat angles C4'-P-C4' energy: -12.220 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -0.126 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: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -258.208365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.208365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.208365 (E_RNA) where: Base-Base interactions energy: -189.310 where: short stacking energy: -64.061 Base-Backbone interact. energy: -0.106 local terms energy: -68.792645 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -14.564 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -15.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -253.083030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.083030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.083030 (E_RNA) where: Base-Base interactions energy: -180.168 where: short stacking energy: -67.028 Base-Backbone interact. energy: 0.142 local terms energy: -73.057075 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -17.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -249.844701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.844701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.844701 (E_RNA) where: Base-Base interactions energy: -171.402 where: short stacking energy: -73.012 Base-Backbone interact. energy: -0.226 local terms energy: -78.216258 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -13.250 flat angles C4'-P-C4' energy: -15.622 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -21.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -247.692447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.692447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.692447 (E_RNA) where: Base-Base interactions energy: -179.992 where: short stacking energy: -64.976 Base-Backbone interact. energy: -0.061 local terms energy: -67.640100 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -11.554 flat angles P-C4'-P energy: -9.699 tors. eta vs tors. theta energy: -16.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -247.554882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.554882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.554882 (E_RNA) where: Base-Base interactions energy: -177.726 where: short stacking energy: -74.432 Base-Backbone interact. energy: -0.235 local terms energy: -69.594286 where: bonds (distance) C4'-P energy: -10.069 bonds (distance) P-C4' energy: -15.388 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -20.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -248.428745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.428745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.428745 (E_RNA) where: Base-Base interactions energy: -175.787 where: short stacking energy: -75.312 Base-Backbone interact. energy: -0.144 local terms energy: -72.497897 where: bonds (distance) C4'-P energy: -9.916 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -19.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -239.514955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.514955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.514955 (E_RNA) where: Base-Base interactions energy: -170.547 where: short stacking energy: -65.269 Base-Backbone interact. energy: -0.041 local terms energy: -68.926877 where: bonds (distance) C4'-P energy: -13.317 bonds (distance) P-C4' energy: -11.445 flat angles C4'-P-C4' energy: -13.963 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -19.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -113.080629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.080629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.080629 (E_RNA) where: Base-Base interactions energy: -64.687 where: short stacking energy: -43.650 Base-Backbone interact. energy: 0.684 local terms energy: -49.078402 where: bonds (distance) C4'-P energy: -13.315 bonds (distance) P-C4' energy: -11.444 flat angles C4'-P-C4' energy: -12.043 flat angles P-C4'-P energy: -5.103 tors. eta vs tors. theta energy: -7.174 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: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -125.747882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.747882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.747882 (E_RNA) where: Base-Base interactions energy: -72.659 where: short stacking energy: -39.973 Base-Backbone interact. energy: 0.256 local terms energy: -53.344238 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -14.689 flat angles C4'-P-C4' energy: -14.088 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -2.766 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: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -74.559049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.559049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.559049 (E_RNA) where: Base-Base interactions energy: -30.742 where: short stacking energy: -19.296 Base-Backbone interact. energy: -0.838 local terms energy: -42.979348 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -10.041 flat angles P-C4'-P energy: -6.387 tors. eta vs tors. theta energy: 2.660 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: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -264.162985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.162985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.162985 (E_RNA) where: Base-Base interactions energy: -188.761 where: short stacking energy: -71.467 Base-Backbone interact. energy: -0.664 local terms energy: -74.737272 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -17.982 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -16.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -258.539059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.539059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.539059 (E_RNA) where: Base-Base interactions energy: -190.709 where: short stacking energy: -64.177 Base-Backbone interact. energy: -0.677 local terms energy: -67.152627 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -13.065 flat angles P-C4'-P energy: -5.932 tors. eta vs tors. theta energy: -17.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -256.406879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.406879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.406879 (E_RNA) where: Base-Base interactions energy: -188.033 where: short stacking energy: -69.150 Base-Backbone interact. energy: -0.099 local terms energy: -68.275298 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -13.003 flat angles C4'-P-C4' energy: -14.635 flat angles P-C4'-P energy: -7.055 tors. eta vs tors. theta energy: -19.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -253.369949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.369949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.369949 (E_RNA) where: Base-Base interactions energy: -178.215 where: short stacking energy: -77.495 Base-Backbone interact. energy: -0.001 local terms energy: -75.153745 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: -19.793 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: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -253.460905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.460905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.460905 (E_RNA) where: Base-Base interactions energy: -176.245 where: short stacking energy: -73.830 Base-Backbone interact. energy: -0.002 local terms energy: -77.213505 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -12.705 flat angles P-C4'-P energy: -10.977 tors. eta vs tors. theta energy: -22.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -248.106332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.106332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.106332 (E_RNA) where: Base-Base interactions energy: -176.940 where: short stacking energy: -65.916 Base-Backbone interact. energy: -0.187 local terms energy: -70.978822 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -12.823 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -17.043 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: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -237.226172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.226172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.226172 (E_RNA) where: Base-Base interactions energy: -166.491 where: short stacking energy: -64.687 Base-Backbone interact. energy: -0.594 local terms energy: -70.141544 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -15.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -141.223514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.223514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.223514 (E_RNA) where: Base-Base interactions energy: -82.516 where: short stacking energy: -42.534 Base-Backbone interact. energy: -0.097 local terms energy: -58.611016 where: bonds (distance) C4'-P energy: -13.174 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -11.973 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -8.963 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: 216 Temperature: 1.300000 Total energy: -120.178394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.178394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.178394 (E_RNA) where: Base-Base interactions energy: -72.385 where: short stacking energy: -34.968 Base-Backbone interact. energy: -0.157 local terms energy: -47.636985 where: bonds (distance) C4'-P energy: -9.747 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -12.213 flat angles P-C4'-P energy: -4.978 tors. eta vs tors. theta energy: -5.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -84.376465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.376465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.376465 (E_RNA) where: Base-Base interactions energy: -37.908 where: short stacking energy: -34.099 Base-Backbone interact. energy: -0.042 local terms energy: -46.425981 where: bonds (distance) C4'-P energy: -11.545 bonds (distance) P-C4' energy: -11.176 flat angles C4'-P-C4' energy: -13.663 flat angles P-C4'-P energy: -3.730 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: 1, replica: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -262.920029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.920029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.920029 (E_RNA) where: Base-Base interactions energy: -190.986 where: short stacking energy: -69.947 Base-Backbone interact. energy: -0.192 local terms energy: -71.741960 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -11.970 tors. eta vs tors. theta energy: -14.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -267.418090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.418090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.418090 (E_RNA) where: Base-Base interactions energy: -193.142 where: short stacking energy: -70.094 Base-Backbone interact. energy: -0.160 local terms energy: -74.116818 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -15.915 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: -15.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -253.210670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.210670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.210670 (E_RNA) where: Base-Base interactions energy: -177.058 where: short stacking energy: -66.230 Base-Backbone interact. energy: 0.996 local terms energy: -77.148849 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -16.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -244.656806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.656806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.656806 (E_RNA) where: Base-Base interactions energy: -165.787 where: short stacking energy: -69.137 Base-Backbone interact. energy: 0.541 local terms energy: -79.410152 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -20.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -247.149617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.149617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.149617 (E_RNA) where: Base-Base interactions energy: -171.262 where: short stacking energy: -70.636 Base-Backbone interact. energy: -0.006 local terms energy: -75.881930 where: bonds (distance) C4'-P energy: -13.023 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -19.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -246.521536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.521536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.521536 (E_RNA) where: Base-Base interactions energy: -175.515 where: short stacking energy: -68.296 Base-Backbone interact. energy: -0.010 local terms energy: -70.996740 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -5.040 tors. eta vs tors. theta energy: -22.555 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: 7, replica: 9 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -238.418339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.418339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.418339 (E_RNA) where: Base-Base interactions energy: -165.995 where: short stacking energy: -65.753 Base-Backbone interact. energy: -0.202 local terms energy: -72.221479 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -11.817 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -14.230 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: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -143.954723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.954723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.954723 (E_RNA) where: Base-Base interactions energy: -91.435 where: short stacking energy: -48.040 Base-Backbone interact. energy: -0.154 local terms energy: -52.366107 where: bonds (distance) C4'-P energy: -8.228 bonds (distance) P-C4' energy: -14.771 flat angles C4'-P-C4' energy: -14.456 flat angles P-C4'-P energy: -6.388 tors. eta vs tors. theta energy: -8.522 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: 9, replica: 4 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -92.397365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.397365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.397365 (E_RNA) where: Base-Base interactions energy: -52.742 where: short stacking energy: -25.405 Base-Backbone interact. energy: -0.192 local terms energy: -39.463280 where: bonds (distance) C4'-P energy: -15.924 bonds (distance) P-C4' energy: -10.736 flat angles C4'-P-C4' energy: -11.134 flat angles P-C4'-P energy: -8.845 tors. eta vs tors. theta energy: 7.175 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: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -93.932902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.932902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.932902 (E_RNA) where: Base-Base interactions energy: -36.132 where: short stacking energy: -33.815 Base-Backbone interact. energy: -0.884 local terms energy: -56.916609 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -14.639 flat angles P-C4'-P energy: -5.434 tors. eta vs tors. theta energy: -6.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -265.151752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.151752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.151752 (E_RNA) where: Base-Base interactions energy: -185.835 where: short stacking energy: -73.326 Base-Backbone interact. energy: -0.147 local terms energy: -79.169431 where: bonds (distance) C4'-P energy: -14.457 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -16.538 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -20.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -263.215316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.215316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.215316 (E_RNA) where: Base-Base interactions energy: -195.367 where: short stacking energy: -70.092 Base-Backbone interact. energy: -0.041 local terms energy: -67.806885 where: bonds (distance) C4'-P energy: -12.766 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -6.814 tors. eta vs tors. theta energy: -15.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -254.221099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.221099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.221099 (E_RNA) where: Base-Base interactions energy: -178.040 where: short stacking energy: -69.089 Base-Backbone interact. energy: -0.072 local terms energy: -76.109532 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -15.931 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: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -249.225085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.225085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.225085 (E_RNA) where: Base-Base interactions energy: -182.017 where: short stacking energy: -66.863 Base-Backbone interact. energy: -0.015 local terms energy: -67.193261 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -13.196 flat angles C4'-P-C4' energy: -15.206 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -15.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -249.726577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.726577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.726577 (E_RNA) where: Base-Base interactions energy: -173.821 where: short stacking energy: -69.810 Base-Backbone interact. energy: -0.002 local terms energy: -75.902971 where: bonds (distance) C4'-P energy: -12.944 bonds (distance) P-C4' energy: -14.674 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -19.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -243.506422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.506422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.506422 (E_RNA) where: Base-Base interactions energy: -174.432 where: short stacking energy: -77.118 Base-Backbone interact. energy: 3.018 local terms energy: -72.092311 where: bonds (distance) C4'-P energy: -9.780 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -14.755 flat angles P-C4'-P energy: -12.476 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: 7, replica: 9 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -235.789996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.789996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.789996 (E_RNA) where: Base-Base interactions energy: -170.731 where: short stacking energy: -60.954 Base-Backbone interact. energy: -0.302 local terms energy: -64.756006 where: bonds (distance) C4'-P energy: -13.751 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -10.216 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -12.136 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: 8 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -144.402872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.402872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.402872 (E_RNA) where: Base-Base interactions energy: -88.504 where: short stacking energy: -45.909 Base-Backbone interact. energy: -0.100 local terms energy: -55.798800 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -13.660 flat angles C4'-P-C4' energy: -12.651 flat angles P-C4'-P energy: -5.605 tors. eta vs tors. theta energy: -9.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -108.948231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.948231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.948231 (E_RNA) where: Base-Base interactions energy: -52.317 where: short stacking energy: -32.186 Base-Backbone interact. energy: -0.249 local terms energy: -56.381920 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -12.778 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -4.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -85.502856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.502856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.502856 (E_RNA) where: Base-Base interactions energy: -42.150 where: short stacking energy: -30.278 Base-Backbone interact. energy: -0.401 local terms energy: -42.952235 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -12.177 flat angles C4'-P-C4' energy: -4.994 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: -2.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -261.502388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.502388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.502388 (E_RNA) where: Base-Base interactions energy: -182.712 where: short stacking energy: -70.321 Base-Backbone interact. energy: -0.078 local terms energy: -78.712828 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -14.859 flat angles C4'-P-C4' energy: -17.951 flat angles P-C4'-P energy: -10.274 tors. eta vs tors. theta energy: -21.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -260.977922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.977922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.977922 (E_RNA) where: Base-Base interactions energy: -186.815 where: short stacking energy: -66.206 Base-Backbone interact. energy: -0.062 local terms energy: -74.101767 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: -14.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -259.216705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.216705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.216705 (E_RNA) where: Base-Base interactions energy: -185.905 where: short stacking energy: -66.419 Base-Backbone interact. energy: -0.163 local terms energy: -73.147829 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -14.338 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: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -248.444438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.444438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.444438 (E_RNA) where: Base-Base interactions energy: -176.155 where: short stacking energy: -69.233 Base-Backbone interact. energy: -0.129 local terms energy: -72.161172 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -19.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -249.543511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.543511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.543511 (E_RNA) where: Base-Base interactions energy: -173.876 where: short stacking energy: -74.895 Base-Backbone interact. energy: -0.017 local terms energy: -75.651083 where: bonds (distance) C4'-P energy: -13.330 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -19.019 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: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -238.154540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.154540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.154540 (E_RNA) where: Base-Base interactions energy: -171.001 where: short stacking energy: -59.276 Base-Backbone interact. energy: -0.102 local terms energy: -67.051575 where: bonds (distance) C4'-P energy: -13.264 bonds (distance) P-C4' energy: -16.164 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -10.033 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: 7, replica: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -241.623519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.623519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.623519 (E_RNA) where: Base-Base interactions energy: -168.886 where: short stacking energy: -71.164 Base-Backbone interact. energy: -0.059 local terms energy: -72.679384 where: bonds (distance) C4'-P energy: -9.967 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -17.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -133.697663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.697663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.697663 (E_RNA) where: Base-Base interactions energy: -82.308 where: short stacking energy: -42.337 Base-Backbone interact. energy: 0.368 local terms energy: -51.756787 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -13.008 flat angles C4'-P-C4' energy: -11.428 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -5.705 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: 219 Temperature: 1.300000 Total energy: -85.831898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.831898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.831898 (E_RNA) where: Base-Base interactions energy: -39.820 where: short stacking energy: -26.524 Base-Backbone interact. energy: -0.346 local terms energy: -45.665861 where: bonds (distance) C4'-P energy: -11.726 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -10.982 flat angles P-C4'-P energy: -4.004 tors. eta vs tors. theta energy: -3.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -85.995460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.995460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.995460 (E_RNA) where: Base-Base interactions energy: -42.998 where: short stacking energy: -27.862 Base-Backbone interact. energy: -0.145 local terms energy: -42.852810 where: bonds (distance) C4'-P energy: -11.602 bonds (distance) P-C4' energy: -10.249 flat angles C4'-P-C4' energy: -10.378 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -1.364 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: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -262.072373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.072373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.072373 (E_RNA) where: Base-Base interactions energy: -191.565 where: short stacking energy: -73.188 Base-Backbone interact. energy: -0.172 local terms energy: -70.334859 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -15.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -257.605946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.605946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.605946 (E_RNA) where: Base-Base interactions energy: -190.046 where: short stacking energy: -72.871 Base-Backbone interact. energy: -0.001 local terms energy: -67.559588 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -12.556 flat angles C4'-P-C4' energy: -15.723 flat angles P-C4'-P energy: -4.437 tors. eta vs tors. theta energy: -21.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -253.891362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.891362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.891362 (E_RNA) where: Base-Base interactions energy: -176.804 where: short stacking energy: -74.090 Base-Backbone interact. energy: 0.192 local terms energy: -77.279193 where: bonds (distance) C4'-P energy: -11.540 bonds (distance) P-C4' energy: -16.745 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -20.341 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: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -254.439539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.439539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.439539 (E_RNA) where: Base-Base interactions energy: -185.277 where: short stacking energy: -69.922 Base-Backbone interact. energy: 0.138 local terms energy: -69.300979 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -12.827 flat angles C4'-P-C4' energy: -9.697 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -17.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -242.336356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.336356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.336356 (E_RNA) where: Base-Base interactions energy: -169.915 where: short stacking energy: -61.524 Base-Backbone interact. energy: -0.151 local terms energy: -72.270177 where: bonds (distance) C4'-P energy: -13.485 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -13.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -245.296093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.296093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.296093 (E_RNA) where: Base-Base interactions energy: -173.307 where: short stacking energy: -70.104 Base-Backbone interact. energy: -0.034 local terms energy: -71.954677 where: bonds (distance) C4'-P energy: -9.710 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -21.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -248.783432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.783432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.783432 (E_RNA) where: Base-Base interactions energy: -182.341 where: short stacking energy: -68.476 Base-Backbone interact. energy: -0.006 local terms energy: -66.436513 where: bonds (distance) C4'-P energy: -9.648 bonds (distance) P-C4' energy: -14.057 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -3.907 tors. eta vs tors. theta energy: -21.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -138.323612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.323612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.323612 (E_RNA) where: Base-Base interactions energy: -82.103 where: short stacking energy: -41.803 Base-Backbone interact. energy: -0.431 local terms energy: -55.789574 where: bonds (distance) C4'-P energy: -13.226 bonds (distance) P-C4' energy: -11.648 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -5.760 tors. eta vs tors. theta energy: -6.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -85.381585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.381585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.381585 (E_RNA) where: Base-Base interactions energy: -36.437 where: short stacking energy: -22.620 Base-Backbone interact. energy: 0.196 local terms energy: -49.140581 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -13.755 flat angles C4'-P-C4' energy: -11.243 flat angles P-C4'-P energy: -9.509 tors. eta vs tors. theta energy: -1.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -88.184919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.184919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.184919 (E_RNA) where: Base-Base interactions energy: -48.956 where: short stacking energy: -37.189 Base-Backbone interact. energy: 0.252 local terms energy: -39.480329 where: bonds (distance) C4'-P energy: -6.114 bonds (distance) P-C4' energy: -12.385 flat angles C4'-P-C4' energy: -10.001 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -2.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -266.063144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.063144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.063144 (E_RNA) where: Base-Base interactions energy: -191.827 where: short stacking energy: -70.139 Base-Backbone interact. energy: -0.200 local terms energy: -74.035512 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -14.677 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -10.578 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: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -258.270821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.270821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.270821 (E_RNA) where: Base-Base interactions energy: -189.903 where: short stacking energy: -82.026 Base-Backbone interact. energy: -0.055 local terms energy: -68.311899 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -9.325 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -20.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -257.570457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.570457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.570457 (E_RNA) where: Base-Base interactions energy: -181.785 where: short stacking energy: -77.156 Base-Backbone interact. energy: -0.030 local terms energy: -75.755562 where: bonds (distance) C4'-P energy: -11.669 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -20.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -252.594584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.594584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.594584 (E_RNA) where: Base-Base interactions energy: -185.052 where: short stacking energy: -69.185 Base-Backbone interact. energy: -0.183 local terms energy: -67.359192 where: bonds (distance) C4'-P energy: -10.282 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -13.326 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: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -248.278231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.278231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.278231 (E_RNA) where: Base-Base interactions energy: -178.101 where: short stacking energy: -63.176 Base-Backbone interact. energy: -0.083 local terms energy: -70.094512 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -5.800 tors. eta vs tors. theta energy: -18.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -245.387078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.387078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.387078 (E_RNA) where: Base-Base interactions energy: -179.196 where: short stacking energy: -72.991 Base-Backbone interact. energy: -0.167 local terms energy: -66.024008 where: bonds (distance) C4'-P energy: -8.506 bonds (distance) P-C4' energy: -13.099 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -9.501 tors. eta vs tors. theta energy: -20.576 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: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -241.626740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.626740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.626740 (E_RNA) where: Base-Base interactions energy: -170.910 where: short stacking energy: -70.728 Base-Backbone interact. energy: -0.119 local terms energy: -70.597584 where: bonds (distance) C4'-P energy: -11.292 bonds (distance) P-C4' energy: -15.515 flat angles C4'-P-C4' energy: -10.961 flat angles P-C4'-P energy: -10.520 tors. eta vs tors. theta energy: -22.309 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: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -84.737203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.737203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.737203 (E_RNA) where: Base-Base interactions energy: -35.540 where: short stacking energy: -34.410 Base-Backbone interact. energy: -0.101 local terms energy: -49.095429 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -13.446 flat angles C4'-P-C4' energy: -8.376 flat angles P-C4'-P energy: -6.991 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -78.186904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.186904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.186904 (E_RNA) where: Base-Base interactions energy: -26.979 where: short stacking energy: -23.127 Base-Backbone interact. energy: -0.124 local terms energy: -51.083962 where: bonds (distance) C4'-P energy: -10.925 bonds (distance) P-C4' energy: -11.547 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -6.391 tors. eta vs tors. theta energy: -6.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -71.279729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.279729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.279729 (E_RNA) where: Base-Base interactions energy: -29.157 where: short stacking energy: -21.371 Base-Backbone interact. energy: -0.035 local terms energy: -42.087665 where: bonds (distance) C4'-P energy: -9.036 bonds (distance) P-C4' energy: -11.550 flat angles C4'-P-C4' energy: -13.908 flat angles P-C4'-P energy: -9.055 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: 222 Temperature: 0.900000 Total energy: -263.762438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.762438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.762438 (E_RNA) where: Base-Base interactions energy: -191.099 where: short stacking energy: -69.525 Base-Backbone interact. energy: -0.277 local terms energy: -72.385686 where: bonds (distance) C4'-P energy: -12.765 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -16.580 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: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -261.931832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.931832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.931832 (E_RNA) where: Base-Base interactions energy: -182.063 where: short stacking energy: -77.030 Base-Backbone interact. energy: -0.636 local terms energy: -79.233139 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -20.107 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: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -249.373912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.373912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.373912 (E_RNA) where: Base-Base interactions energy: -177.847 where: short stacking energy: -68.971 Base-Backbone interact. energy: -0.117 local terms energy: -71.409878 where: bonds (distance) C4'-P energy: -13.472 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -15.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -253.937040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.937040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.937040 (E_RNA) where: Base-Base interactions energy: -183.046 where: short stacking energy: -76.040 Base-Backbone interact. energy: -0.032 local terms energy: -70.859215 where: bonds (distance) C4'-P energy: -14.300 bonds (distance) P-C4' energy: -13.577 flat angles C4'-P-C4' energy: -14.030 flat angles P-C4'-P energy: -7.709 tors. eta vs tors. theta energy: -21.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -244.196607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.196607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.196607 (E_RNA) where: Base-Base interactions energy: -167.566 where: short stacking energy: -62.365 Base-Backbone interact. energy: 0.268 local terms energy: -76.898111 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -15.763 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -19.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -243.305895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.305895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.305895 (E_RNA) where: Base-Base interactions energy: -167.807 where: short stacking energy: -69.688 Base-Backbone interact. energy: -0.064 local terms energy: -75.434397 where: bonds (distance) C4'-P energy: -12.365 bonds (distance) P-C4' energy: -12.937 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -18.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -236.940567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.940567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.940567 (E_RNA) where: Base-Base interactions energy: -163.580 where: short stacking energy: -73.150 Base-Backbone interact. energy: -0.040 local terms energy: -73.320372 where: bonds (distance) C4'-P energy: -10.646 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -15.800 flat angles P-C4'-P energy: -8.760 tors. eta vs tors. theta energy: -22.327 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: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -90.549901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.549901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.549901 (E_RNA) where: Base-Base interactions energy: -37.011 where: short stacking energy: -30.030 Base-Backbone interact. energy: 0.426 local terms energy: -53.964893 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -13.485 flat angles C4'-P-C4' energy: -11.966 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -3.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -85.211265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.211265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.211265 (E_RNA) where: Base-Base interactions energy: -47.202 where: short stacking energy: -27.537 Base-Backbone interact. energy: -0.391 local terms energy: -37.617814 where: bonds (distance) C4'-P energy: -8.195 bonds (distance) P-C4' energy: -13.184 flat angles C4'-P-C4' energy: -10.773 flat angles P-C4'-P energy: -6.222 tors. eta vs tors. theta energy: 0.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -75.229609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.229609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.229609 (E_RNA) where: Base-Base interactions energy: -34.159 where: short stacking energy: -23.472 Base-Backbone interact. energy: 0.380 local terms energy: -41.450749 where: bonds (distance) C4'-P energy: -9.438 bonds (distance) P-C4' energy: -11.653 flat angles C4'-P-C4' energy: -13.309 flat angles P-C4'-P energy: -6.869 tors. eta vs tors. theta energy: -0.182 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: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -262.781285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.781285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.781285 (E_RNA) where: Base-Base interactions energy: -193.444 where: short stacking energy: -73.104 Base-Backbone interact. energy: -0.756 local terms energy: -68.581412 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -9.487 flat angles C4'-P-C4' energy: -17.746 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -16.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -267.082737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.082737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.082737 (E_RNA) where: Base-Base interactions energy: -182.760 where: short stacking energy: -75.096 Base-Backbone interact. energy: -0.657 local terms energy: -83.666069 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -15.551 flat angles C4'-P-C4' energy: -17.445 flat angles P-C4'-P energy: -11.739 tors. eta vs tors. theta energy: -22.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -252.854534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.854534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.854534 (E_RNA) where: Base-Base interactions energy: -178.994 where: short stacking energy: -62.811 Base-Backbone interact. energy: -0.956 local terms energy: -72.904595 where: bonds (distance) C4'-P energy: -8.865 bonds (distance) P-C4' energy: -17.597 flat angles C4'-P-C4' energy: -15.626 flat angles P-C4'-P energy: -12.763 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: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -245.828678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.828678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.828678 (E_RNA) where: Base-Base interactions energy: -185.116 where: short stacking energy: -66.685 Base-Backbone interact. energy: -0.073 local terms energy: -60.639589 where: bonds (distance) C4'-P energy: -13.292 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -2.668 tors. eta vs tors. theta energy: -12.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -251.386474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.386474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.386474 (E_RNA) where: Base-Base interactions energy: -170.489 where: short stacking energy: -74.568 Base-Backbone interact. energy: -0.009 local terms energy: -80.888845 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -14.024 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -20.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -245.215255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.215255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.215255 (E_RNA) where: Base-Base interactions energy: -178.855 where: short stacking energy: -67.965 Base-Backbone interact. energy: -0.205 local terms energy: -66.155223 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -10.520 flat angles P-C4'-P energy: -6.811 tors. eta vs tors. theta energy: -22.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -241.461177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.461177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.461177 (E_RNA) where: Base-Base interactions energy: -163.867 where: short stacking energy: -71.187 Base-Backbone interact. energy: -0.333 local terms energy: -77.261621 where: bonds (distance) C4'-P energy: -14.272 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -13.739 flat angles P-C4'-P energy: -11.804 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: 8, replica: 7 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -87.221883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.221883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.221883 (E_RNA) where: Base-Base interactions energy: -39.926 where: short stacking energy: -30.922 Base-Backbone interact. energy: -0.366 local terms energy: -46.930276 where: bonds (distance) C4'-P energy: -12.167 bonds (distance) P-C4' energy: -15.064 flat angles C4'-P-C4' energy: -6.294 flat angles P-C4'-P energy: -7.538 tors. eta vs tors. theta energy: -5.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -85.081809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.081809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.081809 (E_RNA) where: Base-Base interactions energy: -47.675 where: short stacking energy: -18.712 Base-Backbone interact. energy: -0.227 local terms energy: -37.179838 where: bonds (distance) C4'-P energy: -14.235 bonds (distance) P-C4' energy: -11.786 flat angles C4'-P-C4' energy: -9.894 flat angles P-C4'-P energy: -6.408 tors. eta vs tors. theta energy: 5.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -69.492450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.492450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.492450 (E_RNA) where: Base-Base interactions energy: -27.215 where: short stacking energy: -27.215 Base-Backbone interact. energy: -0.067 local terms energy: -42.210633 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -7.159 flat angles C4'-P-C4' energy: -7.241 flat angles P-C4'-P energy: -7.425 tors. eta vs tors. theta energy: -3.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -263.507985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.507985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.507985 (E_RNA) where: Base-Base interactions energy: -185.852 where: short stacking energy: -68.665 Base-Backbone interact. energy: -0.534 local terms energy: -77.122053 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -13.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -261.540901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.540901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.540901 (E_RNA) where: Base-Base interactions energy: -185.409 where: short stacking energy: -69.629 Base-Backbone interact. energy: -0.064 local terms energy: -76.067409 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -14.124 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -12.951 tors. eta vs tors. theta energy: -17.548 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: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -253.621897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.621897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.621897 (E_RNA) where: Base-Base interactions energy: -184.061 where: short stacking energy: -64.188 Base-Backbone interact. energy: -0.097 local terms energy: -69.463721 where: bonds (distance) C4'-P energy: -9.181 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -19.116 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -14.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -247.376113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.376113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.376113 (E_RNA) where: Base-Base interactions energy: -178.223 where: short stacking energy: -67.757 Base-Backbone interact. energy: -0.257 local terms energy: -68.896763 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -9.750 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: -20.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -246.300127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.300127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.300127 (E_RNA) where: Base-Base interactions energy: -169.690 where: short stacking energy: -70.631 Base-Backbone interact. energy: -0.030 local terms energy: -76.580376 where: bonds (distance) C4'-P energy: -12.729 bonds (distance) P-C4' energy: -16.786 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -19.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -248.457869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.457869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.457869 (E_RNA) where: Base-Base interactions energy: -176.957 where: short stacking energy: -75.326 Base-Backbone interact. energy: -0.607 local terms energy: -70.893656 where: bonds (distance) C4'-P energy: -10.986 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -5.999 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: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -240.300537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.300537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.300537 (E_RNA) where: Base-Base interactions energy: -165.233 where: short stacking energy: -65.499 Base-Backbone interact. energy: -0.097 local terms energy: -74.970513 where: bonds (distance) C4'-P energy: -13.798 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -10.205 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: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -90.169527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.169527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.169527 (E_RNA) where: Base-Base interactions energy: -37.436 where: short stacking energy: -37.273 Base-Backbone interact. energy: -0.093 local terms energy: -52.641125 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -11.815 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -3.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -82.234175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.234175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.234175 (E_RNA) where: Base-Base interactions energy: -28.064 where: short stacking energy: -28.064 Base-Backbone interact. energy: -0.068 local terms energy: -54.102745 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -9.493 flat angles P-C4'-P energy: -7.556 tors. eta vs tors. theta energy: -7.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -119.251381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.251381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.251381 (E_RNA) where: Base-Base interactions energy: -62.452 where: short stacking energy: -33.577 Base-Backbone interact. energy: -0.579 local terms energy: -56.220697 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -14.724 flat angles C4'-P-C4' energy: -11.792 flat angles P-C4'-P energy: -6.100 tors. eta vs tors. theta energy: -9.921 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: 1, replica: 1 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -261.795643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.795643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.795643 (E_RNA) where: Base-Base interactions energy: -190.683 where: short stacking energy: -73.456 Base-Backbone interact. energy: -0.252 local terms energy: -70.860521 where: bonds (distance) C4'-P energy: -10.985 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -14.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -266.964185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.964185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.964185 (E_RNA) where: Base-Base interactions energy: -191.555 where: short stacking energy: -66.779 Base-Backbone interact. energy: -0.130 local terms energy: -75.278706 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -15.071 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -15.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -261.588915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.588915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.588915 (E_RNA) where: Base-Base interactions energy: -184.367 where: short stacking energy: -77.001 Base-Backbone interact. energy: -0.093 local terms energy: -77.129214 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -13.891 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -21.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -250.896109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.896109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.896109 (E_RNA) where: Base-Base interactions energy: -179.470 where: short stacking energy: -66.109 Base-Backbone interact. energy: -0.220 local terms energy: -71.206029 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -12.872 flat angles C4'-P-C4' energy: -15.199 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -16.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -246.491722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.491722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.491722 (E_RNA) where: Base-Base interactions energy: -170.392 where: short stacking energy: -57.464 Base-Backbone interact. energy: -0.099 local terms energy: -76.000668 where: bonds (distance) C4'-P energy: -16.157 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -15.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -249.607390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.607390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.607390 (E_RNA) where: Base-Base interactions energy: -182.868 where: short stacking energy: -71.846 Base-Backbone interact. energy: -0.317 local terms energy: -66.422699 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -5.327 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -8.453 tors. eta vs tors. theta energy: -18.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -242.468582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.468582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.468582 (E_RNA) where: Base-Base interactions energy: -166.417 where: short stacking energy: -66.333 Base-Backbone interact. energy: -0.004 local terms energy: -76.047434 where: bonds (distance) C4'-P energy: -11.022 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -20.584 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: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -83.869240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.869240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.869240 (E_RNA) where: Base-Base interactions energy: -30.003 where: short stacking energy: -29.817 Base-Backbone interact. energy: -0.113 local terms energy: -53.753270 where: bonds (distance) C4'-P energy: -13.267 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -12.307 flat angles P-C4'-P energy: -4.979 tors. eta vs tors. theta energy: -4.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -93.826411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.826411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.826411 (E_RNA) where: Base-Base interactions energy: -45.883 where: short stacking energy: -42.831 Base-Backbone interact. energy: -0.039 local terms energy: -47.904159 where: bonds (distance) C4'-P energy: -8.998 bonds (distance) P-C4' energy: -13.166 flat angles C4'-P-C4' energy: -10.452 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -6.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -117.092628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.092628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.092628 (E_RNA) where: Base-Base interactions energy: -67.877 where: short stacking energy: -30.587 Base-Backbone interact. energy: -0.061 local terms energy: -49.154975 where: bonds (distance) C4'-P energy: -12.334 bonds (distance) P-C4' energy: -12.787 flat angles C4'-P-C4' energy: -11.629 flat angles P-C4'-P energy: -7.515 tors. eta vs tors. theta energy: -4.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -269.517145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.517145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.517145 (E_RNA) where: Base-Base interactions energy: -198.356 where: short stacking energy: -70.192 Base-Backbone interact. energy: -0.109 local terms energy: -71.052888 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -16.614 flat angles C4'-P-C4' energy: -16.950 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -14.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -254.073462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.073462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.073462 (E_RNA) where: Base-Base interactions energy: -178.268 where: short stacking energy: -69.723 Base-Backbone interact. energy: -0.095 local terms energy: -75.710305 where: bonds (distance) C4'-P energy: -10.414 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -22.035 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: 3, replica: 5 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -265.660492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.660492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.660492 (E_RNA) where: Base-Base interactions energy: -192.487 where: short stacking energy: -75.628 Base-Backbone interact. energy: -0.311 local terms energy: -72.862423 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -13.150 flat angles P-C4'-P energy: -5.898 tors. eta vs tors. theta energy: -20.770 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: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -253.453536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.453536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.453536 (E_RNA) where: Base-Base interactions energy: -192.383 where: short stacking energy: -77.469 Base-Backbone interact. energy: -0.061 local terms energy: -61.009905 where: bonds (distance) C4'-P energy: -10.988 bonds (distance) P-C4' energy: -10.287 flat angles C4'-P-C4' energy: -14.147 flat angles P-C4'-P energy: -3.927 tors. eta vs tors. theta energy: -21.662 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: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -252.647073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.647073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.647073 (E_RNA) where: Base-Base interactions energy: -178.168 where: short stacking energy: -73.380 Base-Backbone interact. energy: -0.002 local terms energy: -74.476650 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -13.924 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -18.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -243.171207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.171207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.171207 (E_RNA) where: Base-Base interactions energy: -171.000 where: short stacking energy: -74.095 Base-Backbone interact. energy: -0.023 local terms energy: -72.148633 where: bonds (distance) C4'-P energy: -13.721 bonds (distance) P-C4' energy: -10.161 flat angles C4'-P-C4' energy: -16.041 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -20.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -236.892873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.892873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.892873 (E_RNA) where: Base-Base interactions energy: -163.683 where: short stacking energy: -59.240 Base-Backbone interact. energy: -0.008 local terms energy: -73.202323 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -13.966 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -18.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -116.251562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.251562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.251562 (E_RNA) where: Base-Base interactions energy: -72.672 where: short stacking energy: -38.226 Base-Backbone interact. energy: -0.916 local terms energy: -42.663007 where: bonds (distance) C4'-P energy: -14.305 bonds (distance) P-C4' energy: -13.968 flat angles C4'-P-C4' energy: -15.734 flat angles P-C4'-P energy: 2.782 tors. eta vs tors. theta energy: -1.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -145.058695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.058695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.058695 (E_RNA) where: Base-Base interactions energy: -79.344 where: short stacking energy: -52.388 Base-Backbone interact. energy: -0.198 local terms energy: -65.516797 where: bonds (distance) C4'-P energy: -11.917 bonds (distance) P-C4' energy: -14.885 flat angles C4'-P-C4' energy: -14.316 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -15.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -84.578996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.578996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.578996 (E_RNA) where: Base-Base interactions energy: -30.237 where: short stacking energy: -28.130 Base-Backbone interact. energy: -0.095 local terms energy: -54.247446 where: bonds (distance) C4'-P energy: -15.287 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -13.179 flat angles P-C4'-P energy: -6.127 tors. eta vs tors. theta energy: -4.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -263.312356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.312356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.312356 (E_RNA) where: Base-Base interactions energy: -189.608 where: short stacking energy: -69.909 Base-Backbone interact. energy: -0.290 local terms energy: -73.414954 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -17.579 flat angles P-C4'-P energy: -11.380 tors. eta vs tors. theta energy: -16.391 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: 227 Temperature: 0.950000 Total energy: -266.282380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.282380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.282380 (E_RNA) where: Base-Base interactions energy: -193.677 where: short stacking energy: -75.740 Base-Backbone interact. energy: -0.329 local terms energy: -72.276167 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -15.621 flat angles C4'-P-C4' energy: -16.188 flat angles P-C4'-P energy: -5.402 tors. eta vs tors. theta energy: -18.060 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: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -253.228108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.228108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.228108 (E_RNA) where: Base-Base interactions energy: -181.400 where: short stacking energy: -61.872 Base-Backbone interact. energy: -0.181 local terms energy: -71.646841 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -15.367 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -15.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -250.274161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.274161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.274161 (E_RNA) where: Base-Base interactions energy: -178.495 where: short stacking energy: -73.452 Base-Backbone interact. energy: -0.002 local terms energy: -71.777121 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -12.424 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -20.764 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: 10 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -243.083425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.083425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.083425 (E_RNA) where: Base-Base interactions energy: -175.776 where: short stacking energy: -63.020 Base-Backbone interact. energy: -0.066 local terms energy: -67.240796 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -12.849 flat angles C4'-P-C4' energy: -13.993 flat angles P-C4'-P energy: -7.917 tors. eta vs tors. theta energy: -17.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -249.127788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.127788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.127788 (E_RNA) where: Base-Base interactions energy: -170.175 where: short stacking energy: -71.038 Base-Backbone interact. energy: -0.006 local terms energy: -78.946801 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -14.918 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -20.007 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: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -234.489946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.489946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.489946 (E_RNA) where: Base-Base interactions energy: -167.801 where: short stacking energy: -57.221 Base-Backbone interact. energy: -0.093 local terms energy: -66.595877 where: bonds (distance) C4'-P energy: -11.343 bonds (distance) P-C4' energy: -11.503 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -15.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -145.022727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.022727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.022727 (E_RNA) where: Base-Base interactions energy: -90.702 where: short stacking energy: -42.071 Base-Backbone interact. energy: -0.045 local terms energy: -54.276012 where: bonds (distance) C4'-P energy: -8.110 bonds (distance) P-C4' energy: -13.228 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -9.830 tors. eta vs tors. theta energy: -6.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -82.824231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.824231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.824231 (E_RNA) where: Base-Base interactions energy: -38.391 where: short stacking energy: -16.744 Base-Backbone interact. energy: -0.287 local terms energy: -44.145783 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -15.392 flat angles C4'-P-C4' energy: -14.173 flat angles P-C4'-P energy: -0.421 tors. eta vs tors. theta energy: 0.661 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: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -84.686746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.686746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.686746 (E_RNA) where: Base-Base interactions energy: -25.378 where: short stacking energy: -24.429 Base-Backbone interact. energy: 1.036 local terms energy: -60.344309 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -9.352 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -7.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -265.139920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.139920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.139920 (E_RNA) where: Base-Base interactions energy: -192.787 where: short stacking energy: -72.495 Base-Backbone interact. energy: -0.459 local terms energy: -71.894251 where: bonds (distance) C4'-P energy: -11.936 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -16.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -260.677294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.677294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.677294 (E_RNA) where: Base-Base interactions energy: -187.307 where: short stacking energy: -68.540 Base-Backbone interact. energy: -0.287 local terms energy: -73.083056 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -14.415 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -13.856 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: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -255.563685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.563685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.563685 (E_RNA) where: Base-Base interactions energy: -178.708 where: short stacking energy: -77.116 Base-Backbone interact. energy: -0.008 local terms energy: -76.847520 where: bonds (distance) C4'-P energy: -15.530 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -19.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -255.602146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.602146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.602146 (E_RNA) where: Base-Base interactions energy: -178.916 where: short stacking energy: -74.571 Base-Backbone interact. energy: -0.093 local terms energy: -76.592642 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -12.803 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: -21.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -253.107466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.107466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.107466 (E_RNA) where: Base-Base interactions energy: -183.385 where: short stacking energy: -79.016 Base-Backbone interact. energy: -0.009 local terms energy: -69.713451 where: bonds (distance) C4'-P energy: -10.732 bonds (distance) P-C4' energy: -13.582 flat angles C4'-P-C4' energy: -17.940 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -18.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -243.172011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.172011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.172011 (E_RNA) where: Base-Base interactions energy: -170.332 where: short stacking energy: -70.475 Base-Backbone interact. energy: -0.000 local terms energy: -72.840094 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -13.112 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -19.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -237.338234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.338234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.338234 (E_RNA) where: Base-Base interactions energy: -170.488 where: short stacking energy: -62.110 Base-Backbone interact. energy: 0.516 local terms energy: -67.365976 where: bonds (distance) C4'-P energy: -10.485 bonds (distance) P-C4' energy: -17.135 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -7.923 tors. eta vs tors. theta energy: -14.160 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: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -156.440382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.440382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.440382 (E_RNA) where: Base-Base interactions energy: -93.997 where: short stacking energy: -53.138 Base-Backbone interact. energy: -0.149 local terms energy: -62.294698 where: bonds (distance) C4'-P energy: -7.077 bonds (distance) P-C4' energy: -15.688 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -15.323 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: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -80.203965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.203965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.203965 (E_RNA) where: Base-Base interactions energy: -25.789 where: short stacking energy: -24.161 Base-Backbone interact. energy: -0.236 local terms energy: -54.179098 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -9.757 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -4.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -80.308765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.308765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.308765 (E_RNA) where: Base-Base interactions energy: -40.623 where: short stacking energy: -22.782 Base-Backbone interact. energy: -0.087 local terms energy: -39.598730 where: bonds (distance) C4'-P energy: -12.250 bonds (distance) P-C4' energy: -12.719 flat angles C4'-P-C4' energy: -9.120 flat angles P-C4'-P energy: -4.660 tors. eta vs tors. theta energy: -0.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -266.864908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.864908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.864908 (E_RNA) where: Base-Base interactions energy: -189.290 where: short stacking energy: -69.000 Base-Backbone interact. energy: -0.026 local terms energy: -77.548657 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -17.721 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -19.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -250.340451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.340451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.340451 (E_RNA) where: Base-Base interactions energy: -176.115 where: short stacking energy: -78.495 Base-Backbone interact. energy: -0.024 local terms energy: -74.201699 where: bonds (distance) C4'-P energy: -16.259 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -7.108 tors. eta vs tors. theta energy: -18.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -262.353726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.353726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.353726 (E_RNA) where: Base-Base interactions energy: -181.875 where: short stacking energy: -70.723 Base-Backbone interact. energy: -0.245 local terms energy: -80.234017 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -14.301 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: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -248.343721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.343721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.343721 (E_RNA) where: Base-Base interactions energy: -177.891 where: short stacking energy: -69.977 Base-Backbone interact. energy: -0.110 local terms energy: -70.342485 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -15.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -246.688939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.688939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.688939 (E_RNA) where: Base-Base interactions energy: -175.827 where: short stacking energy: -71.170 Base-Backbone interact. energy: -0.220 local terms energy: -70.642320 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -17.066 flat angles C4'-P-C4' energy: -14.854 flat angles P-C4'-P energy: -5.544 tors. eta vs tors. theta energy: -18.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -251.340248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.340248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.340248 (E_RNA) where: Base-Base interactions energy: -179.008 where: short stacking energy: -69.849 Base-Backbone interact. energy: -0.100 local terms energy: -72.232510 where: bonds (distance) C4'-P energy: -14.181 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -13.973 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -15.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -245.427054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.427054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.427054 (E_RNA) where: Base-Base interactions energy: -180.152 where: short stacking energy: -73.858 Base-Backbone interact. energy: -0.003 local terms energy: -65.272163 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -9.315 flat angles C4'-P-C4' energy: -14.729 flat angles P-C4'-P energy: -5.589 tors. eta vs tors. theta energy: -18.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -89.390249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.390249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.390249 (E_RNA) where: Base-Base interactions energy: -34.204 where: short stacking energy: -33.001 Base-Backbone interact. energy: 1.253 local terms energy: -56.439673 where: bonds (distance) C4'-P energy: -14.404 bonds (distance) P-C4' energy: -12.442 flat angles C4'-P-C4' energy: -13.619 flat angles P-C4'-P energy: -7.888 tors. eta vs tors. theta energy: -8.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -160.970569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.970569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.970569 (E_RNA) where: Base-Base interactions energy: -99.310 where: short stacking energy: -42.799 Base-Backbone interact. energy: -0.312 local terms energy: -61.348210 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -13.799 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -10.057 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: 8 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -74.653765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.653765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.653765 (E_RNA) where: Base-Base interactions energy: -20.855 where: short stacking energy: -20.855 Base-Backbone interact. energy: -0.050 local terms energy: -53.749182 where: bonds (distance) C4'-P energy: -14.443 bonds (distance) P-C4' energy: -13.352 flat angles C4'-P-C4' energy: -11.488 flat angles P-C4'-P energy: -7.491 tors. eta vs tors. theta energy: -6.975 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: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -263.274637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.274637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.274637 (E_RNA) where: Base-Base interactions energy: -189.300 where: short stacking energy: -74.083 Base-Backbone interact. energy: -0.348 local terms energy: -73.627183 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -14.583 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -19.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -259.122030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.122030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.122030 (E_RNA) where: Base-Base interactions energy: -182.654 where: short stacking energy: -77.213 Base-Backbone interact. energy: -0.002 local terms energy: -76.465199 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -13.319 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -10.948 tors. eta vs tors. theta energy: -21.013 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: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -257.898703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.898703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.898703 (E_RNA) where: Base-Base interactions energy: -185.722 where: short stacking energy: -69.286 Base-Backbone interact. energy: -0.766 local terms energy: -71.410568 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -12.893 flat angles P-C4'-P energy: -11.561 tors. eta vs tors. theta energy: -13.870 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: 4, replica: 2 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -252.108567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.108567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.108567 (E_RNA) where: Base-Base interactions energy: -171.509 where: short stacking energy: -73.587 Base-Backbone interact. energy: -0.211 local terms energy: -80.388423 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -13.338 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -12.864 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: 5, replica: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -249.038100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.038100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.038100 (E_RNA) where: Base-Base interactions energy: -180.225 where: short stacking energy: -64.629 Base-Backbone interact. energy: -0.046 local terms energy: -68.767226 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -10.869 flat angles C4'-P-C4' energy: -16.926 flat angles P-C4'-P energy: -9.754 tors. eta vs tors. theta energy: -16.121 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: 10 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -252.359967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.359967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.359967 (E_RNA) where: Base-Base interactions energy: -174.872 where: short stacking energy: -72.187 Base-Backbone interact. energy: -0.882 local terms energy: -76.605606 where: bonds (distance) C4'-P energy: -15.854 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -15.347 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -19.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -236.614715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.614715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.614715 (E_RNA) where: Base-Base interactions energy: -165.586 where: short stacking energy: -76.450 Base-Backbone interact. energy: -0.175 local terms energy: -70.854584 where: bonds (distance) C4'-P energy: -14.363 bonds (distance) P-C4' energy: -13.704 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -7.100 tors. eta vs tors. theta energy: -20.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -83.166350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.166350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.166350 (E_RNA) where: Base-Base interactions energy: -29.471 where: short stacking energy: -29.471 Base-Backbone interact. energy: -1.379 local terms energy: -52.316353 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -9.935 flat angles P-C4'-P energy: -8.132 tors. eta vs tors. theta energy: -5.536 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: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -208.311271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.311271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.311271 (E_RNA) where: Base-Base interactions energy: -148.414 where: short stacking energy: -63.956 Base-Backbone interact. energy: -0.336 local terms energy: -59.561902 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -11.053 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -9.109 tors. eta vs tors. theta energy: -11.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -77.898757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.898757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.898757 (E_RNA) where: Base-Base interactions energy: -28.646 where: short stacking energy: -20.056 Base-Backbone interact. energy: -0.130 local terms energy: -49.122163 where: bonds (distance) C4'-P energy: -12.533 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -14.420 flat angles P-C4'-P energy: -6.121 tors. eta vs tors. theta energy: -0.444 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: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -264.120031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.120031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.120031 (E_RNA) where: Base-Base interactions energy: -186.974 where: short stacking energy: -71.594 Base-Backbone interact. energy: -0.095 local terms energy: -77.051627 where: bonds (distance) C4'-P energy: -14.930 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -13.696 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -18.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -264.493440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.493440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.493440 (E_RNA) where: Base-Base interactions energy: -195.437 where: short stacking energy: -69.100 Base-Backbone interact. energy: -0.156 local terms energy: -68.899736 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -13.150 flat angles P-C4'-P energy: -5.892 tors. eta vs tors. theta energy: -18.716 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: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -257.757655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.757655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.757655 (E_RNA) where: Base-Base interactions energy: -176.264 where: short stacking energy: -71.471 Base-Backbone interact. energy: -0.075 local terms energy: -81.418677 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -15.120 flat angles P-C4'-P energy: -13.710 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: 4, replica: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -255.058271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.058271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.058271 (E_RNA) where: Base-Base interactions energy: -184.297 where: short stacking energy: -64.365 Base-Backbone interact. energy: -0.089 local terms energy: -70.672429 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -15.232 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -8.102 tors. eta vs tors. theta energy: -16.456 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: 2 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -250.819854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.819854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.819854 (E_RNA) where: Base-Base interactions energy: -180.348 where: short stacking energy: -65.794 Base-Backbone interact. energy: -0.075 local terms energy: -70.396464 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -12.795 flat angles C4'-P-C4' energy: -12.689 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -20.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -248.245127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.245127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.245127 (E_RNA) where: Base-Base interactions energy: -177.424 where: short stacking energy: -74.390 Base-Backbone interact. energy: -0.021 local terms energy: -70.800587 where: bonds (distance) C4'-P energy: -10.630 bonds (distance) P-C4' energy: -14.104 flat angles C4'-P-C4' energy: -16.603 flat angles P-C4'-P energy: -5.580 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: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -247.619383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.619383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.619383 (E_RNA) where: Base-Base interactions energy: -172.344 where: short stacking energy: -72.211 Base-Backbone interact. energy: -0.063 local terms energy: -75.212463 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -10.390 tors. eta vs tors. theta energy: -19.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -226.244397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.244397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.244397 (E_RNA) where: Base-Base interactions energy: -161.228 where: short stacking energy: -66.309 Base-Backbone interact. energy: -0.055 local terms energy: -64.961147 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -7.081 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -15.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -84.821692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.821692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.821692 (E_RNA) where: Base-Base interactions energy: -41.945 where: short stacking energy: -36.182 Base-Backbone interact. energy: -0.265 local terms energy: -42.611974 where: bonds (distance) C4'-P energy: -12.566 bonds (distance) P-C4' energy: -12.284 flat angles C4'-P-C4' energy: -4.795 flat angles P-C4'-P energy: -10.792 tors. eta vs tors. theta energy: -2.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -102.303120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.303120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.303120 (E_RNA) where: Base-Base interactions energy: -55.267 where: short stacking energy: -31.335 Base-Backbone interact. energy: -0.135 local terms energy: -46.901087 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -13.331 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -8.016 tors. eta vs tors. theta energy: 2.549 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: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -259.976177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.976177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.976177 (E_RNA) where: Base-Base interactions energy: -184.048 where: short stacking energy: -67.023 Base-Backbone interact. energy: -0.058 local terms energy: -75.869818 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -16.390 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -10.814 tors. eta vs tors. theta energy: -17.906 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: 232 Temperature: 0.950000 Total energy: -254.137577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.137577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.137577 (E_RNA) where: Base-Base interactions energy: -187.473 where: short stacking energy: -72.751 Base-Backbone interact. energy: -0.117 local terms energy: -66.547096 where: bonds (distance) C4'-P energy: -10.330 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -12.893 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -17.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -259.418879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.418879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.418879 (E_RNA) where: Base-Base interactions energy: -185.517 where: short stacking energy: -75.173 Base-Backbone interact. energy: -0.154 local terms energy: -73.748000 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -12.528 flat angles C4'-P-C4' energy: -15.428 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -20.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -253.801302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.801302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.801302 (E_RNA) where: Base-Base interactions energy: -185.057 where: short stacking energy: -68.772 Base-Backbone interact. energy: -0.634 local terms energy: -68.110811 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -11.430 flat angles C4'-P-C4' energy: -14.893 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -15.668 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: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -251.530499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.530499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.530499 (E_RNA) where: Base-Base interactions energy: -181.351 where: short stacking energy: -71.096 Base-Backbone interact. energy: 0.382 local terms energy: -70.560773 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -13.480 flat angles C4'-P-C4' energy: -14.437 flat angles P-C4'-P energy: -9.125 tors. eta vs tors. theta energy: -20.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -249.688281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.688281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.688281 (E_RNA) where: Base-Base interactions energy: -186.716 where: short stacking energy: -66.428 Base-Backbone interact. energy: -0.181 local terms energy: -62.791393 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -9.244 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -15.414 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: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -245.802654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.802654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.802654 (E_RNA) where: Base-Base interactions energy: -177.926 where: short stacking energy: -66.420 Base-Backbone interact. energy: 0.186 local terms energy: -68.063074 where: bonds (distance) C4'-P energy: -12.500 bonds (distance) P-C4' energy: -10.760 flat angles C4'-P-C4' energy: -12.103 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -23.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -242.345645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.345645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.345645 (E_RNA) where: Base-Base interactions energy: -174.732 where: short stacking energy: -68.674 Base-Backbone interact. energy: -0.435 local terms energy: -67.178648 where: bonds (distance) C4'-P energy: -9.565 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -12.988 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: -19.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -91.210355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.210355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.210355 (E_RNA) where: Base-Base interactions energy: -32.941 where: short stacking energy: -28.590 Base-Backbone interact. energy: -0.111 local terms energy: -58.158266 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -15.332 flat angles C4'-P-C4' energy: -12.998 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -4.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -78.045240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.045240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.045240 (E_RNA) where: Base-Base interactions energy: -29.180 where: short stacking energy: -24.229 Base-Backbone interact. energy: -0.521 local terms energy: -48.343982 where: bonds (distance) C4'-P energy: -11.859 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -10.775 flat angles P-C4'-P energy: -7.368 tors. eta vs tors. theta energy: -3.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -254.182521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.182521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.182521 (E_RNA) where: Base-Base interactions energy: -173.843 where: short stacking energy: -74.363 Base-Backbone interact. energy: -0.071 local terms energy: -80.268491 where: bonds (distance) C4'-P energy: -15.286 bonds (distance) P-C4' energy: -14.988 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -20.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -263.583308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.583308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.583308 (E_RNA) where: Base-Base interactions energy: -183.208 where: short stacking energy: -77.318 Base-Backbone interact. energy: -0.031 local terms energy: -80.344711 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -16.118 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -21.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -263.228702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.228702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.228702 (E_RNA) where: Base-Base interactions energy: -198.669 where: short stacking energy: -71.890 Base-Backbone interact. energy: -0.143 local terms energy: -64.416519 where: bonds (distance) C4'-P energy: -12.683 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -13.101 flat angles P-C4'-P energy: -5.259 tors. eta vs tors. theta energy: -15.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -253.014524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.014524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.014524 (E_RNA) where: Base-Base interactions energy: -190.672 where: short stacking energy: -70.331 Base-Backbone interact. energy: -0.057 local terms energy: -62.285319 where: bonds (distance) C4'-P energy: -9.465 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -11.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -242.790517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.790517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.790517 (E_RNA) where: Base-Base interactions energy: -173.836 where: short stacking energy: -62.715 Base-Backbone interact. energy: -0.014 local terms energy: -68.940751 where: bonds (distance) C4'-P energy: -13.966 bonds (distance) P-C4' energy: -15.389 flat angles C4'-P-C4' energy: -13.066 flat angles P-C4'-P energy: -12.594 tors. eta vs tors. theta energy: -13.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -248.654810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.654810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.654810 (E_RNA) where: Base-Base interactions energy: -172.514 where: short stacking energy: -72.337 Base-Backbone interact. energy: -0.098 local terms energy: -76.042609 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -13.559 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -19.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -235.971322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.971322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.971322 (E_RNA) where: Base-Base interactions energy: -170.324 where: short stacking energy: -66.583 Base-Backbone interact. energy: -0.096 local terms energy: -65.551025 where: bonds (distance) C4'-P energy: -12.090 bonds (distance) P-C4' energy: -13.201 flat angles C4'-P-C4' energy: -13.584 flat angles P-C4'-P energy: -8.381 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: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -236.669541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.669541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.669541 (E_RNA) where: Base-Base interactions energy: -169.007 where: short stacking energy: -72.172 Base-Backbone interact. energy: -0.002 local terms energy: -67.660616 where: bonds (distance) C4'-P energy: -6.423 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -7.476 tors. eta vs tors. theta energy: -20.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -79.171039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.171039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.171039 (E_RNA) where: Base-Base interactions energy: -37.617 where: short stacking energy: -23.326 Base-Backbone interact. energy: -0.547 local terms energy: -41.007106 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -9.731 flat angles C4'-P-C4' energy: -9.867 flat angles P-C4'-P energy: -7.407 tors. eta vs tors. theta energy: 0.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -89.548717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.548717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.548717 (E_RNA) where: Base-Base interactions energy: -43.502 where: short stacking energy: -34.336 Base-Backbone interact. energy: -0.109 local terms energy: -45.938035 where: bonds (distance) C4'-P energy: -10.365 bonds (distance) P-C4' energy: -13.173 flat angles C4'-P-C4' energy: -11.835 flat angles P-C4'-P energy: -8.093 tors. eta vs tors. theta energy: -2.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -270.148187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.148187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.148187 (E_RNA) where: Base-Base interactions energy: -197.502 where: short stacking energy: -70.106 Base-Backbone interact. energy: -0.093 local terms energy: -72.553348 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -9.951 tors. eta vs tors. theta energy: -15.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -263.344040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.344040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.344040 (E_RNA) where: Base-Base interactions energy: -188.958 where: short stacking energy: -78.012 Base-Backbone interact. energy: -0.022 local terms energy: -74.363630 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -13.667 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -19.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -262.473001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.473001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.473001 (E_RNA) where: Base-Base interactions energy: -190.973 where: short stacking energy: -67.362 Base-Backbone interact. energy: 0.099 local terms energy: -71.598807 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -14.301 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -16.826 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: 234 Temperature: 1.050000 Total energy: -262.668057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.668057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.668057 (E_RNA) where: Base-Base interactions energy: -196.124 where: short stacking energy: -70.688 Base-Backbone interact. energy: -0.138 local terms energy: -66.405872 where: bonds (distance) C4'-P energy: -14.646 bonds (distance) P-C4' energy: -12.640 flat angles C4'-P-C4' energy: -13.895 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -17.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -252.194484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.194484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.194484 (E_RNA) where: Base-Base interactions energy: -183.527 where: short stacking energy: -73.679 Base-Backbone interact. energy: -0.297 local terms energy: -68.370673 where: bonds (distance) C4'-P energy: -11.533 bonds (distance) P-C4' energy: -11.994 flat angles C4'-P-C4' energy: -13.536 flat angles P-C4'-P energy: -10.980 tors. eta vs tors. theta energy: -20.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -241.599436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.599436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.599436 (E_RNA) where: Base-Base interactions energy: -176.885 where: short stacking energy: -68.720 Base-Backbone interact. energy: -0.064 local terms energy: -64.649844 where: bonds (distance) C4'-P energy: -8.675 bonds (distance) P-C4' energy: -12.680 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -14.761 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: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -243.771512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.771512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.771512 (E_RNA) where: Base-Base interactions energy: -172.539 where: short stacking energy: -63.872 Base-Backbone interact. energy: -0.111 local terms energy: -71.120951 where: bonds (distance) C4'-P energy: -10.274 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -14.502 flat angles P-C4'-P energy: -13.088 tors. eta vs tors. theta energy: -16.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -226.156262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.156262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.156262 (E_RNA) where: Base-Base interactions energy: -156.090 where: short stacking energy: -64.272 Base-Backbone interact. energy: -0.098 local terms energy: -69.969055 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -13.591 flat angles C4'-P-C4' energy: -11.625 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -18.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -81.537396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.537396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.537396 (E_RNA) where: Base-Base interactions energy: -34.081 where: short stacking energy: -34.081 Base-Backbone interact. energy: -0.098 local terms energy: -47.357698 where: bonds (distance) C4'-P energy: -10.750 bonds (distance) P-C4' energy: -13.103 flat angles C4'-P-C4' energy: -8.928 flat angles P-C4'-P energy: -4.542 tors. eta vs tors. theta energy: -10.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -85.665584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.665584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.665584 (E_RNA) where: Base-Base interactions energy: -33.407 where: short stacking energy: -27.758 Base-Backbone interact. energy: -0.146 local terms energy: -52.112549 where: bonds (distance) C4'-P energy: -12.049 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -14.171 flat angles P-C4'-P energy: -6.868 tors. eta vs tors. theta energy: -2.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -260.123234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.123234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.123234 (E_RNA) where: Base-Base interactions energy: -187.224 where: short stacking energy: -63.971 Base-Backbone interact. energy: -0.422 local terms energy: -72.477802 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -13.336 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -16.391 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: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -258.716945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.716945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.716945 (E_RNA) where: Base-Base interactions energy: -177.540 where: short stacking energy: -73.992 Base-Backbone interact. energy: -0.251 local terms energy: -80.925740 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -16.441 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -18.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -256.762656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.762656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.762656 (E_RNA) where: Base-Base interactions energy: -187.986 where: short stacking energy: -74.653 Base-Backbone interact. energy: -0.475 local terms energy: -68.302364 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -13.637 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -5.312 tors. eta vs tors. theta energy: -20.021 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: 235 Temperature: 1.050000 Total energy: -250.663953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.663953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.663953 (E_RNA) where: Base-Base interactions energy: -174.347 where: short stacking energy: -75.200 Base-Backbone interact. energy: -0.036 local terms energy: -76.280470 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -15.325 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -19.603 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: 5, replica: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -250.741574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.741574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.741574 (E_RNA) where: Base-Base interactions energy: -180.277 where: short stacking energy: -67.454 Base-Backbone interact. energy: -0.202 local terms energy: -70.262087 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -14.698 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -9.823 tors. eta vs tors. theta energy: -15.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -234.536262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.536262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.536262 (E_RNA) where: Base-Base interactions energy: -164.108 where: short stacking energy: -57.319 Base-Backbone interact. energy: -0.452 local terms energy: -69.975904 where: bonds (distance) C4'-P energy: -10.936 bonds (distance) P-C4' energy: -17.792 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: -14.338 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: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -236.008665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.008665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.008665 (E_RNA) where: Base-Base interactions energy: -170.802 where: short stacking energy: -74.131 Base-Backbone interact. energy: 0.362 local terms energy: -65.568802 where: bonds (distance) C4'-P energy: -14.197 bonds (distance) P-C4' energy: -12.803 flat angles C4'-P-C4' energy: -8.089 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -21.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -229.176107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.176107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.176107 (E_RNA) where: Base-Base interactions energy: -163.766 where: short stacking energy: -64.899 Base-Backbone interact. energy: -0.142 local terms energy: -65.267675 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -8.219 flat angles C4'-P-C4' energy: -15.019 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -19.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -88.291930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.291930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.291930 (E_RNA) where: Base-Base interactions energy: -35.822 where: short stacking energy: -31.857 Base-Backbone interact. energy: -0.170 local terms energy: -52.300291 where: bonds (distance) C4'-P energy: -12.335 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -10.714 flat angles P-C4'-P energy: -6.236 tors. eta vs tors. theta energy: -5.344 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: 8 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -97.029393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.029393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.029393 (E_RNA) where: Base-Base interactions energy: -36.151 where: short stacking energy: -36.151 Base-Backbone interact. energy: -0.559 local terms energy: -60.319825 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -7.267 tors. eta vs tors. theta energy: -8.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -267.557965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.557965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.557965 (E_RNA) where: Base-Base interactions energy: -185.735 where: short stacking energy: -73.543 Base-Backbone interact. energy: -0.478 local terms energy: -81.345455 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -15.786 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -22.379 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: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -257.639172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.639172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.639172 (E_RNA) where: Base-Base interactions energy: -182.592 where: short stacking energy: -68.893 Base-Backbone interact. energy: -0.228 local terms energy: -74.818852 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -14.033 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -8.487 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: 3, replica: 5 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -257.013073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.013073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.013073 (E_RNA) where: Base-Base interactions energy: -186.113 where: short stacking energy: -71.993 Base-Backbone interact. energy: -0.102 local terms energy: -70.798041 where: bonds (distance) C4'-P energy: -10.870 bonds (distance) P-C4' energy: -16.209 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -17.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -244.557467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.557467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.557467 (E_RNA) where: Base-Base interactions energy: -168.169 where: short stacking energy: -71.466 Base-Backbone interact. energy: -0.216 local terms energy: -76.172299 where: bonds (distance) C4'-P energy: -11.576 bonds (distance) P-C4' energy: -13.913 flat angles C4'-P-C4' energy: -17.178 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -20.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -249.960427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.960427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.960427 (E_RNA) where: Base-Base interactions energy: -180.621 where: short stacking energy: -65.494 Base-Backbone interact. energy: -0.107 local terms energy: -69.232196 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -14.630 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -7.929 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: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -243.498362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.498362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.498362 (E_RNA) where: Base-Base interactions energy: -179.874 where: short stacking energy: -57.956 Base-Backbone interact. energy: -0.243 local terms energy: -63.381411 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -14.117 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -8.009 tors. eta vs tors. theta energy: -12.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -250.097189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.097189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.097189 (E_RNA) where: Base-Base interactions energy: -188.089 where: short stacking energy: -72.816 Base-Backbone interact. energy: -0.280 local terms energy: -61.727873 where: bonds (distance) C4'-P energy: -10.666 bonds (distance) P-C4' energy: -14.704 flat angles C4'-P-C4' energy: -9.463 flat angles P-C4'-P energy: -5.916 tors. eta vs tors. theta energy: -20.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -242.936903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.936903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.936903 (E_RNA) where: Base-Base interactions energy: -171.799 where: short stacking energy: -70.923 Base-Backbone interact. energy: -0.056 local terms energy: -71.081988 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -14.802 flat angles P-C4'-P energy: -8.080 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: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -94.739781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.739781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.739781 (E_RNA) where: Base-Base interactions energy: -40.175 where: short stacking energy: -40.175 Base-Backbone interact. energy: -0.346 local terms energy: -54.218879 where: bonds (distance) C4'-P energy: -10.517 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -9.563 flat angles P-C4'-P energy: -9.478 tors. eta vs tors. theta energy: -7.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -87.294605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.294605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.294605 (E_RNA) where: Base-Base interactions energy: -47.068 where: short stacking energy: -35.188 Base-Backbone interact. energy: -0.093 local terms energy: -40.133604 where: bonds (distance) C4'-P energy: -8.894 bonds (distance) P-C4' energy: -11.658 flat angles C4'-P-C4' energy: -10.226 flat angles P-C4'-P energy: -6.640 tors. eta vs tors. theta energy: -2.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -262.590803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.590803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.590803 (E_RNA) where: Base-Base interactions energy: -188.980 where: short stacking energy: -72.956 Base-Backbone interact. energy: -0.283 local terms energy: -73.328500 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -13.492 flat angles C4'-P-C4' energy: -13.334 flat angles P-C4'-P energy: -7.149 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: 2, replica: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -257.595975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.595975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.595975 (E_RNA) where: Base-Base interactions energy: -175.616 where: short stacking energy: -71.529 Base-Backbone interact. energy: -0.010 local terms energy: -81.970232 where: bonds (distance) C4'-P energy: -12.099 bonds (distance) P-C4' energy: -17.663 flat angles C4'-P-C4' energy: -15.048 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -23.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -256.224174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.224174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.224174 (E_RNA) where: Base-Base interactions energy: -186.794 where: short stacking energy: -67.076 Base-Backbone interact. energy: -0.024 local terms energy: -69.406613 where: bonds (distance) C4'-P energy: -16.100 bonds (distance) P-C4' energy: -14.650 flat angles C4'-P-C4' energy: -16.439 flat angles P-C4'-P energy: -3.555 tors. eta vs tors. theta energy: -18.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -259.466091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.466091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.466091 (E_RNA) where: Base-Base interactions energy: -187.146 where: short stacking energy: -76.253 Base-Backbone interact. energy: -0.035 local terms energy: -72.285142 where: bonds (distance) C4'-P energy: -15.411 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -4.961 tors. eta vs tors. theta energy: -22.575 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: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -242.932377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.932377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.932377 (E_RNA) where: Base-Base interactions energy: -177.078 where: short stacking energy: -64.240 Base-Backbone interact. energy: 0.423 local terms energy: -66.276937 where: bonds (distance) C4'-P energy: -12.045 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -15.867 flat angles P-C4'-P energy: -7.797 tors. eta vs tors. theta energy: -13.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -246.642661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.642661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.642661 (E_RNA) where: Base-Base interactions energy: -174.971 where: short stacking energy: -77.839 Base-Backbone interact. energy: -0.125 local terms energy: -71.546990 where: bonds (distance) C4'-P energy: -13.485 bonds (distance) P-C4' energy: -14.179 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -7.320 tors. eta vs tors. theta energy: -21.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -235.974509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.974509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.974509 (E_RNA) where: Base-Base interactions energy: -167.534 where: short stacking energy: -75.004 Base-Backbone interact. energy: -0.001 local terms energy: -68.439776 where: bonds (distance) C4'-P energy: -12.374 bonds (distance) P-C4' energy: -11.825 flat angles C4'-P-C4' energy: -15.119 flat angles P-C4'-P energy: -6.479 tors. eta vs tors. theta energy: -22.643 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: 8, replica: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -240.071709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.071709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.071709 (E_RNA) where: Base-Base interactions energy: -171.632 where: short stacking energy: -59.629 Base-Backbone interact. energy: 1.857 local terms energy: -70.296307 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -15.762 flat angles C4'-P-C4' energy: -17.216 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -11.843 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: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -90.637739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.637739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.637739 (E_RNA) where: Base-Base interactions energy: -28.951 where: short stacking energy: -27.252 Base-Backbone interact. energy: 0.176 local terms energy: -61.862439 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -13.840 flat angles C4'-P-C4' energy: -9.919 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -10.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -74.938134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.938134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.938134 (E_RNA) where: Base-Base interactions energy: -26.800 where: short stacking energy: -26.800 Base-Backbone interact. energy: -0.104 local terms energy: -48.033381 where: bonds (distance) C4'-P energy: -6.030 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -13.748 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -2.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -272.847714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.847714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.847714 (E_RNA) where: Base-Base interactions energy: -195.848 where: short stacking energy: -74.941 Base-Backbone interact. energy: -0.043 local terms energy: -76.956794 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -13.644 flat angles P-C4'-P energy: -6.471 tors. eta vs tors. theta energy: -24.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -253.262631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.262631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.262631 (E_RNA) where: Base-Base interactions energy: -178.455 where: short stacking energy: -76.840 Base-Backbone interact. energy: -0.157 local terms energy: -74.650732 where: bonds (distance) C4'-P energy: -13.483 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -12.235 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -21.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -260.298534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.298534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.298534 (E_RNA) where: Base-Base interactions energy: -180.984 where: short stacking energy: -74.887 Base-Backbone interact. energy: -0.190 local terms energy: -79.124155 where: bonds (distance) C4'-P energy: -13.812 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -12.481 tors. eta vs tors. theta energy: -21.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -251.684954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.684954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.684954 (E_RNA) where: Base-Base interactions energy: -180.569 where: short stacking energy: -75.399 Base-Backbone interact. energy: -0.096 local terms energy: -71.020346 where: bonds (distance) C4'-P energy: -10.091 bonds (distance) P-C4' energy: -15.398 flat angles C4'-P-C4' energy: -13.890 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -21.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -230.877119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.877119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.877119 (E_RNA) where: Base-Base interactions energy: -159.305 where: short stacking energy: -63.788 Base-Backbone interact. energy: 0.463 local terms energy: -72.035401 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -14.165 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -15.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -243.812559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.812559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.812559 (E_RNA) where: Base-Base interactions energy: -185.851 where: short stacking energy: -68.071 Base-Backbone interact. energy: -0.159 local terms energy: -57.802789 where: bonds (distance) C4'-P energy: -9.730 bonds (distance) P-C4' energy: -10.013 flat angles C4'-P-C4' energy: -10.628 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -14.875 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: 2 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -244.020485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.020485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.020485 (E_RNA) where: Base-Base interactions energy: -164.968 where: short stacking energy: -69.483 Base-Backbone interact. energy: 0.132 local terms energy: -79.184168 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -12.672 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -21.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -231.079297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.079297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.079297 (E_RNA) where: Base-Base interactions energy: -163.442 where: short stacking energy: -67.540 Base-Backbone interact. energy: -0.622 local terms energy: -67.014857 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -8.384 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -5.056 tors. eta vs tors. theta energy: -22.864 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: 8 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -90.742751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.742751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.742751 (E_RNA) where: Base-Base interactions energy: -39.917 where: short stacking energy: -36.630 Base-Backbone interact. energy: -0.001 local terms energy: -50.825083 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -14.013 flat angles C4'-P-C4' energy: -14.726 flat angles P-C4'-P energy: -5.244 tors. eta vs tors. theta energy: -4.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -72.749948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.749948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.749948 (E_RNA) where: Base-Base interactions energy: -23.721 where: short stacking energy: -15.636 Base-Backbone interact. energy: 0.319 local terms energy: -49.347463 where: bonds (distance) C4'-P energy: -9.809 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -12.727 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: 0.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -272.708170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.708170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.708170 (E_RNA) where: Base-Base interactions energy: -197.380 where: short stacking energy: -75.906 Base-Backbone interact. energy: -0.003 local terms energy: -75.325137 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -14.967 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -4.815 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: 2, replica: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -258.994842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.994842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.994842 (E_RNA) where: Base-Base interactions energy: -179.723 where: short stacking energy: -75.752 Base-Backbone interact. energy: 0.073 local terms energy: -79.345312 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -14.852 flat angles P-C4'-P energy: -8.030 tors. eta vs tors. theta energy: -22.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -259.347636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.347636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.347636 (E_RNA) where: Base-Base interactions energy: -180.944 where: short stacking energy: -69.120 Base-Backbone interact. energy: -0.023 local terms energy: -78.380846 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -15.531 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -11.021 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: 4, replica: 5 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -253.484778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.484778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.484778 (E_RNA) where: Base-Base interactions energy: -187.199 where: short stacking energy: -68.140 Base-Backbone interact. energy: -0.008 local terms energy: -66.277219 where: bonds (distance) C4'-P energy: -11.456 bonds (distance) P-C4' energy: -15.635 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -3.041 tors. eta vs tors. theta energy: -20.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -243.882738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.882738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.882738 (E_RNA) where: Base-Base interactions energy: -181.341 where: short stacking energy: -65.564 Base-Backbone interact. energy: -0.122 local terms energy: -62.418836 where: bonds (distance) C4'-P energy: -14.414 bonds (distance) P-C4' energy: -11.472 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -13.613 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: 6, replica: 2 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -245.960882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.960882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.960882 (E_RNA) where: Base-Base interactions energy: -178.892 where: short stacking energy: -65.920 Base-Backbone interact. energy: -0.146 local terms energy: -66.922341 where: bonds (distance) C4'-P energy: -11.355 bonds (distance) P-C4' energy: -11.675 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -16.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -244.229232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.229232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.229232 (E_RNA) where: Base-Base interactions energy: -176.036 where: short stacking energy: -69.989 Base-Backbone interact. energy: -0.063 local terms energy: -68.130356 where: bonds (distance) C4'-P energy: -12.683 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -15.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -233.679440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.679440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.679440 (E_RNA) where: Base-Base interactions energy: -171.526 where: short stacking energy: -61.852 Base-Backbone interact. energy: -0.013 local terms energy: -62.139872 where: bonds (distance) C4'-P energy: -7.064 bonds (distance) P-C4' energy: -14.087 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -7.332 tors. eta vs tors. theta energy: -20.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -89.066002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.066002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.066002 (E_RNA) where: Base-Base interactions energy: -35.267 where: short stacking energy: -28.382 Base-Backbone interact. energy: -0.256 local terms energy: -53.542916 where: bonds (distance) C4'-P energy: -15.145 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -12.308 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: 0.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -77.421319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.421319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.421319 (E_RNA) where: Base-Base interactions energy: -34.903 where: short stacking energy: -31.744 Base-Backbone interact. energy: -0.703 local terms energy: -41.816160 where: bonds (distance) C4'-P energy: -8.517 bonds (distance) P-C4' energy: -11.973 flat angles C4'-P-C4' energy: -6.280 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -2.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -262.042399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.042399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.042399 (E_RNA) where: Base-Base interactions energy: -176.888 where: short stacking energy: -72.529 Base-Backbone interact. energy: -0.289 local terms energy: -84.864820 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -17.147 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -20.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -257.505332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.505332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.505332 (E_RNA) where: Base-Base interactions energy: -190.595 where: short stacking energy: -73.670 Base-Backbone interact. energy: 0.240 local terms energy: -67.150891 where: bonds (distance) C4'-P energy: -11.350 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -3.457 tors. eta vs tors. theta energy: -20.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -256.558829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.558829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.558829 (E_RNA) where: Base-Base interactions energy: -184.118 where: short stacking energy: -77.001 Base-Backbone interact. energy: -0.010 local terms energy: -72.430784 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -12.105 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -18.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -242.379936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.379936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.379936 (E_RNA) where: Base-Base interactions energy: -176.627 where: short stacking energy: -63.423 Base-Backbone interact. energy: -0.267 local terms energy: -65.485506 where: bonds (distance) C4'-P energy: -14.317 bonds (distance) P-C4' energy: -9.575 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -14.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -242.878013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.878013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.878013 (E_RNA) where: Base-Base interactions energy: -174.182 where: short stacking energy: -64.593 Base-Backbone interact. energy: -0.257 local terms energy: -68.439084 where: bonds (distance) C4'-P energy: -12.319 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -8.922 tors. eta vs tors. theta energy: -18.058 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: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -245.528371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.528371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.528371 (E_RNA) where: Base-Base interactions energy: -176.017 where: short stacking energy: -55.704 Base-Backbone interact. energy: -0.280 local terms energy: -69.231748 where: bonds (distance) C4'-P energy: -12.646 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -12.340 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -14.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -238.644285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.644285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.644285 (E_RNA) where: Base-Base interactions energy: -166.500 where: short stacking energy: -66.196 Base-Backbone interact. energy: -0.004 local terms energy: -72.140625 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -9.176 flat angles P-C4'-P energy: -11.063 tors. eta vs tors. theta energy: -20.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -212.940042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.940042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.940042 (E_RNA) where: Base-Base interactions energy: -158.181 where: short stacking energy: -58.629 Base-Backbone interact. energy: -0.061 local terms energy: -54.698190 where: bonds (distance) C4'-P energy: -10.211 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -12.115 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -10.538 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: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -89.952316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.952316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.952316 (E_RNA) where: Base-Base interactions energy: -43.386 where: short stacking energy: -30.638 Base-Backbone interact. energy: -0.033 local terms energy: -46.533452 where: bonds (distance) C4'-P energy: -12.648 bonds (distance) P-C4' energy: -12.179 flat angles C4'-P-C4' energy: -13.968 flat angles P-C4'-P energy: -2.757 tors. eta vs tors. theta energy: -4.981 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: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -78.219729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.219729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.219729 (E_RNA) where: Base-Base interactions energy: -26.544 where: short stacking energy: -19.593 Base-Backbone interact. energy: -0.199 local terms energy: -51.476718 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -12.169 flat angles P-C4'-P energy: -7.840 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: 10 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -272.215589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.215589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.215589 (E_RNA) where: Base-Base interactions energy: -189.891 where: short stacking energy: -78.821 Base-Backbone interact. energy: -0.086 local terms energy: -82.238586 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -21.196 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: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -260.188932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.188932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.188932 (E_RNA) where: Base-Base interactions energy: -180.656 where: short stacking energy: -69.853 Base-Backbone interact. energy: -0.217 local terms energy: -79.315348 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -13.688 flat angles P-C4'-P energy: -12.552 tors. eta vs tors. theta energy: -19.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -259.947888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.947888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.947888 (E_RNA) where: Base-Base interactions energy: -180.802 where: short stacking energy: -72.827 Base-Backbone interact. energy: -0.655 local terms energy: -78.490713 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -16.815 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -21.628 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: 241 Temperature: 1.050000 Total energy: -250.818173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.818173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.818173 (E_RNA) where: Base-Base interactions energy: -177.737 where: short stacking energy: -67.008 Base-Backbone interact. energy: -0.067 local terms energy: -73.013849 where: bonds (distance) C4'-P energy: -14.282 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -17.384 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -13.503 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: 5, replica: 5 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -245.754981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.754981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.754981 (E_RNA) where: Base-Base interactions energy: -177.588 where: short stacking energy: -66.537 Base-Backbone interact. energy: -0.120 local terms energy: -68.047391 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -15.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -248.319753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.319753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.319753 (E_RNA) where: Base-Base interactions energy: -168.943 where: short stacking energy: -81.421 Base-Backbone interact. energy: -0.004 local terms energy: -79.372896 where: bonds (distance) C4'-P energy: -11.889 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -9.562 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: 7, replica: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -238.092320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.092320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.092320 (E_RNA) where: Base-Base interactions energy: -167.322 where: short stacking energy: -67.352 Base-Backbone interact. energy: -0.005 local terms energy: -70.765399 where: bonds (distance) C4'-P energy: -11.271 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -13.663 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -20.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -232.253099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.253099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.253099 (E_RNA) where: Base-Base interactions energy: -163.695 where: short stacking energy: -61.870 Base-Backbone interact. energy: -0.148 local terms energy: -68.410344 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -14.619 flat angles C4'-P-C4' energy: -13.250 flat angles P-C4'-P energy: -7.733 tors. eta vs tors. theta energy: -18.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -78.449738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.449738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.449738 (E_RNA) where: Base-Base interactions energy: -27.026 where: short stacking energy: -26.464 Base-Backbone interact. energy: -0.102 local terms energy: -51.321021 where: bonds (distance) C4'-P energy: -12.447 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -12.898 flat angles P-C4'-P energy: -9.114 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: 10, replica: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -99.523275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.523275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.523275 (E_RNA) where: Base-Base interactions energy: -51.858 where: short stacking energy: -38.081 Base-Backbone interact. energy: -0.070 local terms energy: -47.595196 where: bonds (distance) C4'-P energy: -12.148 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: 2.358 tors. eta vs tors. theta energy: -9.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -259.126842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.126842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.126842 (E_RNA) where: Base-Base interactions energy: -180.083 where: short stacking energy: -74.750 Base-Backbone interact. energy: -0.001 local terms energy: -79.042676 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -13.008 flat angles P-C4'-P energy: -10.486 tors. eta vs tors. theta energy: -22.739 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: 2, replica: 10 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -263.010512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.010512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.010512 (E_RNA) where: Base-Base interactions energy: -187.635 where: short stacking energy: -68.333 Base-Backbone interact. energy: -0.093 local terms energy: -75.282420 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -5.895 tors. eta vs tors. theta energy: -22.169 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: 4 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -263.625978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.625978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.625978 (E_RNA) where: Base-Base interactions energy: -187.954 where: short stacking energy: -75.215 Base-Backbone interact. energy: -0.195 local terms energy: -75.476089 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -9.811 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: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -250.935701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.935701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.935701 (E_RNA) where: Base-Base interactions energy: -184.277 where: short stacking energy: -71.000 Base-Backbone interact. energy: -0.257 local terms energy: -66.401290 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -13.243 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -14.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -251.040366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.040366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.040366 (E_RNA) where: Base-Base interactions energy: -187.441 where: short stacking energy: -73.211 Base-Backbone interact. energy: -0.025 local terms energy: -63.574923 where: bonds (distance) C4'-P energy: -10.679 bonds (distance) P-C4' energy: -10.775 flat angles C4'-P-C4' energy: -14.723 flat angles P-C4'-P energy: -5.681 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: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -245.686370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.686370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.686370 (E_RNA) where: Base-Base interactions energy: -167.266 where: short stacking energy: -67.078 Base-Backbone interact. energy: -0.118 local terms energy: -78.302231 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -13.794 flat angles P-C4'-P energy: -10.208 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: 7, replica: 1 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -239.258876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.258876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.258876 (E_RNA) where: Base-Base interactions energy: -174.860 where: short stacking energy: -61.589 Base-Backbone interact. energy: 1.601 local terms energy: -65.999727 where: bonds (distance) C4'-P energy: -11.033 bonds (distance) P-C4' energy: -15.386 flat angles C4'-P-C4' energy: -13.928 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -16.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -231.507446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.507446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.507446 (E_RNA) where: Base-Base interactions energy: -166.054 where: short stacking energy: -66.515 Base-Backbone interact. energy: -0.018 local terms energy: -65.436134 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -10.361 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -5.314 tors. eta vs tors. theta energy: -18.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -95.667157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.667157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.667157 (E_RNA) where: Base-Base interactions energy: -38.761 where: short stacking energy: -37.742 Base-Backbone interact. energy: -0.077 local terms energy: -56.829171 where: bonds (distance) C4'-P energy: -14.748 bonds (distance) P-C4' energy: -12.948 flat angles C4'-P-C4' energy: -14.617 flat angles P-C4'-P energy: -7.581 tors. eta vs tors. theta energy: -6.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -86.296250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.296250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.296250 (E_RNA) where: Base-Base interactions energy: -42.754 where: short stacking energy: -14.188 Base-Backbone interact. energy: 2.843 local terms energy: -46.386020 where: bonds (distance) C4'-P energy: -12.596 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -13.549 flat angles P-C4'-P energy: -4.747 tors. eta vs tors. theta energy: 1.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -260.585211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.585211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.585211 (E_RNA) where: Base-Base interactions energy: -193.351 where: short stacking energy: -76.725 Base-Backbone interact. energy: -0.010 local terms energy: -67.224835 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -15.031 flat angles C4'-P-C4' energy: -12.814 flat angles P-C4'-P energy: -5.587 tors. eta vs tors. theta energy: -19.678 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: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -255.114402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.114402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.114402 (E_RNA) where: Base-Base interactions energy: -175.411 where: short stacking energy: -73.596 Base-Backbone interact. energy: -0.127 local terms energy: -79.575898 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -8.848 tors. eta vs tors. theta energy: -21.221 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: 10 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -254.082952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.082952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.082952 (E_RNA) where: Base-Base interactions energy: -180.349 where: short stacking energy: -70.194 Base-Backbone interact. energy: -0.059 local terms energy: -73.674928 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -14.342 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -16.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -247.206443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.206443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.206443 (E_RNA) where: Base-Base interactions energy: -175.054 where: short stacking energy: -70.429 Base-Backbone interact. energy: -0.002 local terms energy: -72.150281 where: bonds (distance) C4'-P energy: -13.001 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -16.085 flat angles P-C4'-P energy: -7.534 tors. eta vs tors. theta energy: -19.962 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: 5, replica: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -247.047130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.047130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.047130 (E_RNA) where: Base-Base interactions energy: -181.863 where: short stacking energy: -70.653 Base-Backbone interact. energy: -0.422 local terms energy: -64.761591 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -11.782 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -14.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -250.080267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.080267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.080267 (E_RNA) where: Base-Base interactions energy: -179.730 where: short stacking energy: -69.764 Base-Backbone interact. energy: 0.508 local terms energy: -70.857408 where: bonds (distance) C4'-P energy: -14.885 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -13.262 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -14.856 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: 7, replica: 3 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -247.624933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.624933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.624933 (E_RNA) where: Base-Base interactions energy: -178.146 where: short stacking energy: -72.930 Base-Backbone interact. energy: -0.086 local terms energy: -69.392235 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -12.405 flat angles P-C4'-P energy: -7.008 tors. eta vs tors. theta energy: -17.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -240.593772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.593772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.593772 (E_RNA) where: Base-Base interactions energy: -170.751 where: short stacking energy: -72.438 Base-Backbone interact. energy: -0.218 local terms energy: -69.624068 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -11.337 flat angles C4'-P-C4' energy: -11.224 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -20.817 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: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -76.514487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.514487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.514487 (E_RNA) where: Base-Base interactions energy: -37.143 where: short stacking energy: -20.031 Base-Backbone interact. energy: -0.031 local terms energy: -39.340627 where: bonds (distance) C4'-P energy: -8.902 bonds (distance) P-C4' energy: -11.592 flat angles C4'-P-C4' energy: -12.945 flat angles P-C4'-P energy: -7.803 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: 10, replica: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -84.172414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.172414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.172414 (E_RNA) where: Base-Base interactions energy: -39.650 where: short stacking energy: -20.984 Base-Backbone interact. energy: -0.361 local terms energy: -44.160702 where: bonds (distance) C4'-P energy: -10.007 bonds (distance) P-C4' energy: -13.490 flat angles C4'-P-C4' energy: -11.947 flat angles P-C4'-P energy: -4.892 tors. eta vs tors. theta energy: -3.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -264.332416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.332416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.332416 (E_RNA) where: Base-Base interactions energy: -189.661 where: short stacking energy: -76.155 Base-Backbone interact. energy: -0.317 local terms energy: -74.353911 where: bonds (distance) C4'-P energy: -12.974 bonds (distance) P-C4' energy: -15.139 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -21.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -256.773699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.773699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.773699 (E_RNA) where: Base-Base interactions energy: -180.763 where: short stacking energy: -71.895 Base-Backbone interact. energy: -0.431 local terms energy: -75.580371 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -7.305 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: 3, replica: 5 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -251.187301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.187301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.187301 (E_RNA) where: Base-Base interactions energy: -176.134 where: short stacking energy: -72.724 Base-Backbone interact. energy: 0.758 local terms energy: -75.811136 where: bonds (distance) C4'-P energy: -12.781 bonds (distance) P-C4' energy: -15.955 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -21.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -248.333370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.333370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.333370 (E_RNA) where: Base-Base interactions energy: -175.805 where: short stacking energy: -64.360 Base-Backbone interact. energy: -0.485 local terms energy: -72.043454 where: bonds (distance) C4'-P energy: -15.945 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -8.632 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: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -245.295286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.295286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.295286 (E_RNA) where: Base-Base interactions energy: -174.086 where: short stacking energy: -70.043 Base-Backbone interact. energy: -0.116 local terms energy: -71.094013 where: bonds (distance) C4'-P energy: -10.335 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -10.251 tors. eta vs tors. theta energy: -17.660 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: 244 Temperature: 1.150000 Total energy: -243.384684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.384684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.384684 (E_RNA) where: Base-Base interactions energy: -172.570 where: short stacking energy: -62.366 Base-Backbone interact. energy: -0.533 local terms energy: -70.281994 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -11.988 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -14.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -237.141367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.141367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.141367 (E_RNA) where: Base-Base interactions energy: -163.598 where: short stacking energy: -68.147 Base-Backbone interact. energy: -0.001 local terms energy: -73.542398 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -12.532 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -20.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -240.208802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.208802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.208802 (E_RNA) where: Base-Base interactions energy: -174.661 where: short stacking energy: -63.637 Base-Backbone interact. energy: -0.058 local terms energy: -65.490403 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -13.983 flat angles C4'-P-C4' energy: -15.699 flat angles P-C4'-P energy: -5.355 tors. eta vs tors. theta energy: -15.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -75.567430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.567430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.567430 (E_RNA) where: Base-Base interactions energy: -29.040 where: short stacking energy: -24.644 Base-Backbone interact. energy: -0.171 local terms energy: -46.356555 where: bonds (distance) C4'-P energy: -13.298 bonds (distance) P-C4' energy: -13.959 flat angles C4'-P-C4' energy: -11.550 flat angles P-C4'-P energy: -8.518 tors. eta vs tors. theta energy: 0.969 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: 7 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -78.274469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.274469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.274469 (E_RNA) where: Base-Base interactions energy: -24.125 where: short stacking energy: -12.973 Base-Backbone interact. energy: -0.278 local terms energy: -53.871468 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -12.381 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -2.893 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: 1, replica: 4 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -270.958010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.958010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.958010 (E_RNA) where: Base-Base interactions energy: -198.952 where: short stacking energy: -77.930 Base-Backbone interact. energy: -0.036 local terms energy: -71.970076 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -14.856 flat angles P-C4'-P energy: -6.476 tors. eta vs tors. theta energy: -21.049 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: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -264.118047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.118047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.118047 (E_RNA) where: Base-Base interactions energy: -190.443 where: short stacking energy: -75.949 Base-Backbone interact. energy: -0.105 local terms energy: -73.569638 where: bonds (distance) C4'-P energy: -12.099 bonds (distance) P-C4' energy: -14.174 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -9.419 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: 3, replica: 5 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -254.918512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.918512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.918512 (E_RNA) where: Base-Base interactions energy: -178.381 where: short stacking energy: -75.080 Base-Backbone interact. energy: -0.575 local terms energy: -75.962410 where: bonds (distance) C4'-P energy: -13.052 bonds (distance) P-C4' energy: -13.426 flat angles C4'-P-C4' energy: -14.944 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -21.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -256.540855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.540855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.540855 (E_RNA) where: Base-Base interactions energy: -178.220 where: short stacking energy: -71.319 Base-Backbone interact. energy: -0.038 local terms energy: -78.282192 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -9.991 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: 5, replica: 10 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -248.656409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.656409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.656409 (E_RNA) where: Base-Base interactions energy: -174.064 where: short stacking energy: -59.124 Base-Backbone interact. energy: -0.161 local terms energy: -74.431506 where: bonds (distance) C4'-P energy: -14.348 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -15.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -242.546807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.546807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.546807 (E_RNA) where: Base-Base interactions energy: -174.678 where: short stacking energy: -65.350 Base-Backbone interact. energy: -0.077 local terms energy: -67.791483 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -13.833 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -14.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -240.012271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.012271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.012271 (E_RNA) where: Base-Base interactions energy: -178.110 where: short stacking energy: -67.926 Base-Backbone interact. energy: -0.149 local terms energy: -61.753480 where: bonds (distance) C4'-P energy: -8.241 bonds (distance) P-C4' energy: -10.963 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -15.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -214.070686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.070686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.070686 (E_RNA) where: Base-Base interactions energy: -154.969 where: short stacking energy: -65.808 Base-Backbone interact. energy: -0.184 local terms energy: -58.916981 where: bonds (distance) C4'-P energy: -12.564 bonds (distance) P-C4' energy: -3.107 flat angles C4'-P-C4' energy: -13.488 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -19.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -86.105477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.105477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.105477 (E_RNA) where: Base-Base interactions energy: -29.641 where: short stacking energy: -27.495 Base-Backbone interact. energy: -0.212 local terms energy: -56.252629 where: bonds (distance) C4'-P energy: -11.200 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -7.266 tors. eta vs tors. theta energy: -7.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -95.367903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.367903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.367903 (E_RNA) where: Base-Base interactions energy: -38.195 where: short stacking energy: -20.843 Base-Backbone interact. energy: -2.005 local terms energy: -55.167917 where: bonds (distance) C4'-P energy: -13.755 bonds (distance) P-C4' energy: -15.198 flat angles C4'-P-C4' energy: -11.780 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -4.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -269.171992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.171992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.171992 (E_RNA) where: Base-Base interactions energy: -192.265 where: short stacking energy: -77.642 Base-Backbone interact. energy: -0.012 local terms energy: -76.895015 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -16.943 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -2.945 tors. eta vs tors. theta energy: -24.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -260.088090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.088090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.088090 (E_RNA) where: Base-Base interactions energy: -183.332 where: short stacking energy: -75.161 Base-Backbone interact. energy: -0.275 local terms energy: -76.480667 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -14.635 flat angles C4'-P-C4' energy: -16.691 flat angles P-C4'-P energy: -10.332 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: 3, replica: 5 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -262.121433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.121433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.121433 (E_RNA) where: Base-Base interactions energy: -179.171 where: short stacking energy: -75.014 Base-Backbone interact. energy: -0.009 local terms energy: -82.941416 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -21.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -254.129588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.129588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.129588 (E_RNA) where: Base-Base interactions energy: -175.945 where: short stacking energy: -75.805 Base-Backbone interact. energy: -0.216 local terms energy: -77.968612 where: bonds (distance) C4'-P energy: -14.024 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -13.964 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -23.677 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: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -238.367961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.367961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.367961 (E_RNA) where: Base-Base interactions energy: -176.406 where: short stacking energy: -65.419 Base-Backbone interact. energy: -0.077 local terms energy: -61.884947 where: bonds (distance) C4'-P energy: -12.729 bonds (distance) P-C4' energy: -13.257 flat angles C4'-P-C4' energy: -13.791 flat angles P-C4'-P energy: -7.226 tors. eta vs tors. theta energy: -14.883 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: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -250.227546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.227546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.227546 (E_RNA) where: Base-Base interactions energy: -189.950 where: short stacking energy: -66.373 Base-Backbone interact. energy: -0.321 local terms energy: -59.957232 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -11.253 flat angles C4'-P-C4' energy: -12.683 flat angles P-C4'-P energy: -6.453 tors. eta vs tors. theta energy: -14.942 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: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -240.171911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.171911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.171911 (E_RNA) where: Base-Base interactions energy: -170.313 where: short stacking energy: -70.624 Base-Backbone interact. energy: -0.003 local terms energy: -69.855886 where: bonds (distance) C4'-P energy: -11.817 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -13.538 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -18.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -230.781337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.781337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.781337 (E_RNA) where: Base-Base interactions energy: -167.627 where: short stacking energy: -65.741 Base-Backbone interact. energy: 1.308 local terms energy: -64.462245 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -12.374 flat angles C4'-P-C4' energy: -13.383 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: -13.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -90.979331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.979331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.979331 (E_RNA) where: Base-Base interactions energy: -52.480 where: short stacking energy: -44.263 Base-Backbone interact. energy: -0.294 local terms energy: -38.205360 where: bonds (distance) C4'-P energy: -12.563 bonds (distance) P-C4' energy: -15.313 flat angles C4'-P-C4' energy: -10.684 flat angles P-C4'-P energy: 3.322 tors. eta vs tors. theta energy: -2.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -75.913924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.913924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.913924 (E_RNA) where: Base-Base interactions energy: -30.086 where: short stacking energy: -23.178 Base-Backbone interact. energy: -0.088 local terms energy: -45.740550 where: bonds (distance) C4'-P energy: -12.020 bonds (distance) P-C4' energy: -12.446 flat angles C4'-P-C4' energy: -14.449 flat angles P-C4'-P energy: -4.106 tors. eta vs tors. theta energy: -2.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -265.877484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.877484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.877484 (E_RNA) where: Base-Base interactions energy: -182.858 where: short stacking energy: -68.188 Base-Backbone interact. energy: -0.061 local terms energy: -82.958208 where: bonds (distance) C4'-P energy: -16.095 bonds (distance) P-C4' energy: -17.890 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -10.897 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: 2, replica: 4 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -257.619445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.619445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.619445 (E_RNA) where: Base-Base interactions energy: -187.285 where: short stacking energy: -73.105 Base-Backbone interact. energy: -0.013 local terms energy: -70.322177 where: bonds (distance) C4'-P energy: -11.863 bonds (distance) P-C4' energy: -13.911 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: -18.046 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: 5 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -257.524975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.524975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.524975 (E_RNA) where: Base-Base interactions energy: -180.550 where: short stacking energy: -70.602 Base-Backbone interact. energy: -0.351 local terms energy: -76.623856 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -12.366 flat angles C4'-P-C4' energy: -15.455 flat angles P-C4'-P energy: -12.830 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: 4, replica: 1 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -254.074037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.074037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.074037 (E_RNA) where: Base-Base interactions energy: -179.587 where: short stacking energy: -71.117 Base-Backbone interact. energy: -0.002 local terms energy: -74.484733 where: bonds (distance) C4'-P energy: -14.715 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -8.052 tors. eta vs tors. theta energy: -19.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -244.127012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.127012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.127012 (E_RNA) where: Base-Base interactions energy: -175.071 where: short stacking energy: -67.472 Base-Backbone interact. energy: -0.184 local terms energy: -68.872221 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -12.225 flat angles C4'-P-C4' energy: -17.748 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -12.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -236.731687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.731687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.731687 (E_RNA) where: Base-Base interactions energy: -171.264 where: short stacking energy: -70.951 Base-Backbone interact. energy: -0.063 local terms energy: -65.405174 where: bonds (distance) C4'-P energy: -11.118 bonds (distance) P-C4' energy: -11.813 flat angles C4'-P-C4' energy: -13.316 flat angles P-C4'-P energy: -10.586 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: 7, replica: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -247.878594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.878594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.878594 (E_RNA) where: Base-Base interactions energy: -185.297 where: short stacking energy: -67.177 Base-Backbone interact. energy: -0.113 local terms energy: -62.469188 where: bonds (distance) C4'-P energy: -10.993 bonds (distance) P-C4' energy: -13.917 flat angles C4'-P-C4' energy: -12.845 flat angles P-C4'-P energy: -6.183 tors. eta vs tors. theta energy: -18.532 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: 8, replica: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -232.538494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.538494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.538494 (E_RNA) where: Base-Base interactions energy: -163.028 where: short stacking energy: -60.769 Base-Backbone interact. energy: -0.523 local terms energy: -68.987519 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -14.634 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -14.742 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: 7 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -96.448222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.448222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.448222 (E_RNA) where: Base-Base interactions energy: -46.715 where: short stacking energy: -35.173 Base-Backbone interact. energy: -0.068 local terms energy: -49.665483 where: bonds (distance) C4'-P energy: -12.335 bonds (distance) P-C4' energy: -12.565 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -5.829 tors. eta vs tors. theta energy: -3.174 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: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -81.350299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.350299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.350299 (E_RNA) where: Base-Base interactions energy: -36.262 where: short stacking energy: -34.680 Base-Backbone interact. energy: -0.006 local terms energy: -45.082083 where: bonds (distance) C4'-P energy: -9.868 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -13.966 flat angles P-C4'-P energy: -2.518 tors. eta vs tors. theta energy: -2.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -261.262876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.262876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.262876 (E_RNA) where: Base-Base interactions energy: -188.517 where: short stacking energy: -64.248 Base-Backbone interact. energy: -0.155 local terms energy: -72.590213 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -7.037 tors. eta vs tors. theta energy: -15.210 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: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -268.627490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.627490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.627490 (E_RNA) where: Base-Base interactions energy: -192.681 where: short stacking energy: -77.158 Base-Backbone interact. energy: -0.041 local terms energy: -75.905611 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -7.984 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: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -254.654668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.654668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.654668 (E_RNA) where: Base-Base interactions energy: -178.559 where: short stacking energy: -73.918 Base-Backbone interact. energy: -0.012 local terms energy: -76.084372 where: bonds (distance) C4'-P energy: -15.978 bonds (distance) P-C4' energy: -14.068 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -19.622 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: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -253.815718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.815718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.815718 (E_RNA) where: Base-Base interactions energy: -177.073 where: short stacking energy: -69.100 Base-Backbone interact. energy: -0.012 local terms energy: -76.731003 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -7.145 tors. eta vs tors. theta energy: -21.669 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: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -245.763827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.763827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.763827 (E_RNA) where: Base-Base interactions energy: -176.350 where: short stacking energy: -59.825 Base-Backbone interact. energy: -0.195 local terms energy: -69.218889 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -15.063 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -14.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -245.341345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.341345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.341345 (E_RNA) where: Base-Base interactions energy: -173.220 where: short stacking energy: -70.456 Base-Backbone interact. energy: -0.622 local terms energy: -71.499630 where: bonds (distance) C4'-P energy: -10.608 bonds (distance) P-C4' energy: -16.445 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -18.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -220.116531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.116531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.116531 (E_RNA) where: Base-Base interactions energy: -161.269 where: short stacking energy: -55.826 Base-Backbone interact. energy: 3.245 local terms energy: -62.092445 where: bonds (distance) C4'-P energy: -12.873 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -7.843 tors. eta vs tors. theta energy: -10.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -238.064222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.064222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.064222 (E_RNA) where: Base-Base interactions energy: -162.989 where: short stacking energy: -70.215 Base-Backbone interact. energy: -0.022 local terms energy: -75.052684 where: bonds (distance) C4'-P energy: -12.689 bonds (distance) P-C4' energy: -16.765 flat angles C4'-P-C4' energy: -12.841 flat angles P-C4'-P energy: -10.145 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: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -76.842837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.842837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.842837 (E_RNA) where: Base-Base interactions energy: -29.924 where: short stacking energy: -25.432 Base-Backbone interact. energy: -0.274 local terms energy: -46.645277 where: bonds (distance) C4'-P energy: -12.374 bonds (distance) P-C4' energy: -14.537 flat angles C4'-P-C4' energy: -12.542 flat angles P-C4'-P energy: -7.428 tors. eta vs tors. theta energy: 0.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -73.646747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.646747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.646747 (E_RNA) where: Base-Base interactions energy: -34.531 where: short stacking energy: -23.517 Base-Backbone interact. energy: -0.458 local terms energy: -38.657202 where: bonds (distance) C4'-P energy: -5.851 bonds (distance) P-C4' energy: -11.224 flat angles C4'-P-C4' energy: -13.269 flat angles P-C4'-P energy: -4.826 tors. eta vs tors. theta energy: -3.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -268.287182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.287182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.287182 (E_RNA) where: Base-Base interactions energy: -193.745 where: short stacking energy: -68.164 Base-Backbone interact. energy: -0.070 local terms energy: -74.471932 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -14.090 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -19.532 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: 2, replica: 1 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -261.084646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.084646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.084646 (E_RNA) where: Base-Base interactions energy: -178.883 where: short stacking energy: -77.328 Base-Backbone interact. energy: -0.592 local terms energy: -81.609632 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -15.289 flat angles C4'-P-C4' energy: -15.255 flat angles P-C4'-P energy: -12.968 tors. eta vs tors. theta energy: -21.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -261.730176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.730176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.730176 (E_RNA) where: Base-Base interactions energy: -182.156 where: short stacking energy: -70.480 Base-Backbone interact. energy: -0.409 local terms energy: -79.164953 where: bonds (distance) C4'-P energy: -14.814 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -13.761 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: 4, replica: 5 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -248.950567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.950567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.950567 (E_RNA) where: Base-Base interactions energy: -179.257 where: short stacking energy: -71.523 Base-Backbone interact. energy: -0.344 local terms energy: -69.350336 where: bonds (distance) C4'-P energy: -10.651 bonds (distance) P-C4' energy: -14.067 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -7.342 tors. eta vs tors. theta energy: -19.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -242.714805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.714805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.714805 (E_RNA) where: Base-Base interactions energy: -175.818 where: short stacking energy: -65.606 Base-Backbone interact. energy: -0.094 local terms energy: -66.803043 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -13.346 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -8.411 tors. eta vs tors. theta energy: -14.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -241.671671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.671671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.671671 (E_RNA) where: Base-Base interactions energy: -173.575 where: short stacking energy: -68.950 Base-Backbone interact. energy: -0.154 local terms energy: -67.942356 where: bonds (distance) C4'-P energy: -11.032 bonds (distance) P-C4' energy: -13.561 flat angles C4'-P-C4' energy: -13.408 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -19.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -216.249719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.249719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.249719 (E_RNA) where: Base-Base interactions energy: -146.303 where: short stacking energy: -59.307 Base-Backbone interact. energy: -0.112 local terms energy: -69.834649 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -15.121 flat angles C4'-P-C4' energy: -15.204 flat angles P-C4'-P energy: -4.769 tors. eta vs tors. theta energy: -19.536 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: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -236.898809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.898809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.898809 (E_RNA) where: Base-Base interactions energy: -164.283 where: short stacking energy: -69.516 Base-Backbone interact. energy: -0.397 local terms energy: -72.219245 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -10.295 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -18.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -88.991578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.991578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.991578 (E_RNA) where: Base-Base interactions energy: -38.224 where: short stacking energy: -26.055 Base-Backbone interact. energy: -0.250 local terms energy: -50.517264 where: bonds (distance) C4'-P energy: -10.851 bonds (distance) P-C4' energy: -12.302 flat angles C4'-P-C4' energy: -11.725 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -4.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -70.661521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.661521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.661521 (E_RNA) where: Base-Base interactions energy: -20.747 where: short stacking energy: -21.447 Base-Backbone interact. energy: -0.820 local terms energy: -49.094099 where: bonds (distance) C4'-P energy: -11.022 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -9.712 flat angles P-C4'-P energy: -9.701 tors. eta vs tors. theta energy: -2.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -266.844322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.844322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.844322 (E_RNA) where: Base-Base interactions energy: -197.554 where: short stacking energy: -73.381 Base-Backbone interact. energy: -0.102 local terms energy: -69.187855 where: bonds (distance) C4'-P energy: -15.522 bonds (distance) P-C4' energy: -14.213 flat angles C4'-P-C4' energy: -15.439 flat angles P-C4'-P energy: -4.948 tors. eta vs tors. theta energy: -19.066 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: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -257.459910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.459910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.459910 (E_RNA) where: Base-Base interactions energy: -188.857 where: short stacking energy: -71.389 Base-Backbone interact. energy: -0.577 local terms energy: -68.025898 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -15.469 flat angles C4'-P-C4' energy: -14.950 flat angles P-C4'-P energy: -2.513 tors. eta vs tors. theta energy: -19.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -257.204509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.204509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.204509 (E_RNA) where: Base-Base interactions energy: -183.622 where: short stacking energy: -76.250 Base-Backbone interact. energy: -0.051 local terms energy: -73.531469 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -20.160 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: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -261.659447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.659447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.659447 (E_RNA) where: Base-Base interactions energy: -182.417 where: short stacking energy: -72.334 Base-Backbone interact. energy: -0.066 local terms energy: -79.176164 where: bonds (distance) C4'-P energy: -14.641 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -11.898 tors. eta vs tors. theta energy: -20.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -249.650687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.650687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.650687 (E_RNA) where: Base-Base interactions energy: -171.058 where: short stacking energy: -70.074 Base-Backbone interact. energy: -0.001 local terms energy: -78.591609 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -14.996 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -21.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -243.023978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.023978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.023978 (E_RNA) where: Base-Base interactions energy: -168.363 where: short stacking energy: -66.775 Base-Backbone interact. energy: -0.170 local terms energy: -74.491494 where: bonds (distance) C4'-P energy: -13.429 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -14.780 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -15.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -247.129643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.129643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.129643 (E_RNA) where: Base-Base interactions energy: -170.212 where: short stacking energy: -74.824 Base-Backbone interact. energy: -0.291 local terms energy: -76.626363 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -14.702 flat angles P-C4'-P energy: -10.444 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: 8, replica: 2 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -213.058231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.058231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.058231 (E_RNA) where: Base-Base interactions energy: -148.744 where: short stacking energy: -58.358 Base-Backbone interact. energy: -0.394 local terms energy: -63.920427 where: bonds (distance) C4'-P energy: -11.660 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -5.305 tors. eta vs tors. theta energy: -15.043 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: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -96.950964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.950964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.950964 (E_RNA) where: Base-Base interactions energy: -34.129 where: short stacking energy: -34.129 Base-Backbone interact. energy: -0.155 local terms energy: -62.667162 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -10.431 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -12.637 tors. eta vs tors. theta energy: -6.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -78.358440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.358440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.358440 (E_RNA) where: Base-Base interactions energy: -25.219 where: short stacking energy: -24.224 Base-Backbone interact. energy: -0.075 local terms energy: -53.064706 where: bonds (distance) C4'-P energy: -11.619 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -11.919 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -2.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -256.806012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.806012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.806012 (E_RNA) where: Base-Base interactions energy: -186.673 where: short stacking energy: -64.876 Base-Backbone interact. energy: -0.368 local terms energy: -69.764609 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -5.288 tors. eta vs tors. theta energy: -17.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -262.716975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.716975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.716975 (E_RNA) where: Base-Base interactions energy: -186.588 where: short stacking energy: -75.809 Base-Backbone interact. energy: -0.109 local terms energy: -76.020015 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -14.542 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -10.328 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: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -266.519845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.519845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.519845 (E_RNA) where: Base-Base interactions energy: -192.293 where: short stacking energy: -78.939 Base-Backbone interact. energy: -0.005 local terms energy: -74.222262 where: bonds (distance) C4'-P energy: -14.014 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -8.845 tors. eta vs tors. theta energy: -20.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -251.336348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.336348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.336348 (E_RNA) where: Base-Base interactions energy: -177.963 where: short stacking energy: -67.938 Base-Backbone interact. energy: -0.233 local terms energy: -73.140361 where: bonds (distance) C4'-P energy: -11.585 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -16.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -261.378317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.378317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.378317 (E_RNA) where: Base-Base interactions energy: -184.273 where: short stacking energy: -73.381 Base-Backbone interact. energy: -0.013 local terms energy: -77.092619 where: bonds (distance) C4'-P energy: -11.589 bonds (distance) P-C4' energy: -14.588 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -20.191 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: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -242.308769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.308769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.308769 (E_RNA) where: Base-Base interactions energy: -166.289 where: short stacking energy: -70.734 Base-Backbone interact. energy: -0.016 local terms energy: -76.004399 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -13.179 flat angles C4'-P-C4' energy: -14.463 flat angles P-C4'-P energy: -12.095 tors. eta vs tors. theta energy: -20.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -244.186524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.186524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.186524 (E_RNA) where: Base-Base interactions energy: -173.054 where: short stacking energy: -67.735 Base-Backbone interact. energy: -0.281 local terms energy: -70.852096 where: bonds (distance) C4'-P energy: -17.157 bonds (distance) P-C4' energy: -12.359 flat angles C4'-P-C4' energy: -13.544 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -18.775 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: 8, replica: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -231.158214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.158214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.158214 (E_RNA) where: Base-Base interactions energy: -162.491 where: short stacking energy: -65.437 Base-Backbone interact. energy: -0.554 local terms energy: -68.113459 where: bonds (distance) C4'-P energy: -8.564 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -7.522 tors. eta vs tors. theta energy: -19.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -88.671698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.671698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.671698 (E_RNA) where: Base-Base interactions energy: -28.297 where: short stacking energy: -27.114 Base-Backbone interact. energy: -0.191 local terms energy: -60.183790 where: bonds (distance) C4'-P energy: -12.961 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -16.975 flat angles P-C4'-P energy: -9.442 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: 10, replica: 7 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -84.188224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.188224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.188224 (E_RNA) where: Base-Base interactions energy: -30.239 where: short stacking energy: -30.239 Base-Backbone interact. energy: -0.175 local terms energy: -53.774836 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -14.075 flat angles C4'-P-C4' energy: -13.200 flat angles P-C4'-P energy: -9.119 tors. eta vs tors. theta energy: -4.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -270.290734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.290734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.290734 (E_RNA) where: Base-Base interactions energy: -183.416 where: short stacking energy: -78.608 Base-Backbone interact. energy: -0.065 local terms energy: -86.809528 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -22.035 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: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -265.070961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.070961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.070961 (E_RNA) where: Base-Base interactions energy: -192.797 where: short stacking energy: -71.627 Base-Backbone interact. energy: -0.089 local terms energy: -72.184486 where: bonds (distance) C4'-P energy: -16.838 bonds (distance) P-C4' energy: -13.876 flat angles C4'-P-C4' energy: -13.488 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -17.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -263.591351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.591351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.591351 (E_RNA) where: Base-Base interactions energy: -185.407 where: short stacking energy: -70.198 Base-Backbone interact. energy: -1.255 local terms energy: -76.929797 where: bonds (distance) C4'-P energy: -13.784 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -9.636 tors. eta vs tors. theta energy: -18.174 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: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -261.985473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.985473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.985473 (E_RNA) where: Base-Base interactions energy: -179.489 where: short stacking energy: -73.001 Base-Backbone interact. energy: -0.074 local terms energy: -82.422745 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -15.788 flat angles P-C4'-P energy: -9.820 tors. eta vs tors. theta energy: -21.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -252.879172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.879172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.879172 (E_RNA) where: Base-Base interactions energy: -178.892 where: short stacking energy: -76.313 Base-Backbone interact. energy: -0.106 local terms energy: -73.881194 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -14.494 flat angles P-C4'-P energy: -8.405 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: 6, replica: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -251.861951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.861951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.861951 (E_RNA) where: Base-Base interactions energy: -180.218 where: short stacking energy: -70.717 Base-Backbone interact. energy: -0.440 local terms energy: -71.203621 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -13.688 flat angles C4'-P-C4' energy: -14.155 flat angles P-C4'-P energy: -8.265 tors. eta vs tors. theta energy: -21.673 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: 252 Temperature: 1.200000 Total energy: -246.412350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.412350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.412350 (E_RNA) where: Base-Base interactions energy: -172.914 where: short stacking energy: -71.785 Base-Backbone interact. energy: -0.180 local terms energy: -73.318755 where: bonds (distance) C4'-P energy: -10.062 bonds (distance) P-C4' energy: -14.445 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -8.474 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: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -239.975164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.975164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.975164 (E_RNA) where: Base-Base interactions energy: -172.795 where: short stacking energy: -70.850 Base-Backbone interact. energy: -0.593 local terms energy: -66.586674 where: bonds (distance) C4'-P energy: -8.307 bonds (distance) P-C4' energy: -12.311 flat angles C4'-P-C4' energy: -14.841 flat angles P-C4'-P energy: -8.474 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: 9, replica: 7 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -80.371187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.371187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.371187 (E_RNA) where: Base-Base interactions energy: -33.377 where: short stacking energy: -32.057 Base-Backbone interact. energy: -0.195 local terms energy: -46.798602 where: bonds (distance) C4'-P energy: -8.193 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -13.271 flat angles P-C4'-P energy: -7.170 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: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -78.331518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.331518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.331518 (E_RNA) where: Base-Base interactions energy: -34.932 where: short stacking energy: -22.893 Base-Backbone interact. energy: -0.194 local terms energy: -43.205669 where: bonds (distance) C4'-P energy: -11.777 bonds (distance) P-C4' energy: -11.683 flat angles C4'-P-C4' energy: -8.493 flat angles P-C4'-P energy: -7.570 tors. eta vs tors. theta energy: -3.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -266.969158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.969158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.969158 (E_RNA) where: Base-Base interactions energy: -195.153 where: short stacking energy: -79.995 Base-Backbone interact. energy: -0.070 local terms energy: -71.745478 where: bonds (distance) C4'-P energy: -12.728 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -4.826 tors. eta vs tors. theta energy: -21.811 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: 2, replica: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -259.178855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.178855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.178855 (E_RNA) where: Base-Base interactions energy: -181.984 where: short stacking energy: -70.107 Base-Backbone interact. energy: -0.103 local terms energy: -77.092219 where: bonds (distance) C4'-P energy: -14.017 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -16.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -252.104855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.104855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.104855 (E_RNA) where: Base-Base interactions energy: -179.196 where: short stacking energy: -60.963 Base-Backbone interact. energy: -0.041 local terms energy: -72.867199 where: bonds (distance) C4'-P energy: -12.364 bonds (distance) P-C4' energy: -15.805 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -15.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -252.883132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.883132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.883132 (E_RNA) where: Base-Base interactions energy: -169.660 where: short stacking energy: -66.681 Base-Backbone interact. energy: -0.276 local terms energy: -82.947047 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -17.738 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -20.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -250.092957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.092957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.092957 (E_RNA) where: Base-Base interactions energy: -166.958 where: short stacking energy: -65.961 Base-Backbone interact. energy: -0.324 local terms energy: -82.810713 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -22.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -248.429068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.429068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.429068 (E_RNA) where: Base-Base interactions energy: -171.893 where: short stacking energy: -69.078 Base-Backbone interact. energy: -0.254 local terms energy: -76.281960 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -12.391 flat angles C4'-P-C4' energy: -18.201 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -18.469 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: 9 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -246.177054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.177054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.177054 (E_RNA) where: Base-Base interactions energy: -173.975 where: short stacking energy: -69.819 Base-Backbone interact. energy: -0.007 local terms energy: -72.194114 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -15.761 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: -16.842 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: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -240.925315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.925315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.925315 (E_RNA) where: Base-Base interactions energy: -172.631 where: short stacking energy: -66.334 Base-Backbone interact. energy: -0.387 local terms energy: -67.906940 where: bonds (distance) C4'-P energy: -11.494 bonds (distance) P-C4' energy: -13.990 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -8.144 tors. eta vs tors. theta energy: -18.342 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: 253 Temperature: 1.300000 Total energy: -79.284753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.284753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.284753 (E_RNA) where: Base-Base interactions energy: -33.523 where: short stacking energy: -33.523 Base-Backbone interact. energy: -0.098 local terms energy: -45.664095 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -13.759 flat angles C4'-P-C4' energy: -9.903 flat angles P-C4'-P energy: -0.777 tors. eta vs tors. theta energy: -5.223 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: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -77.096544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.096544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.096544 (E_RNA) where: Base-Base interactions energy: -36.766 where: short stacking energy: -31.690 Base-Backbone interact. energy: -0.008 local terms energy: -40.322065 where: bonds (distance) C4'-P energy: -9.214 bonds (distance) P-C4' energy: -11.790 flat angles C4'-P-C4' energy: -13.297 flat angles P-C4'-P energy: -1.517 tors. eta vs tors. theta energy: -4.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -275.880629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.880629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.880629 (E_RNA) where: Base-Base interactions energy: -201.445 where: short stacking energy: -76.110 Base-Backbone interact. energy: -0.702 local terms energy: -73.732670 where: bonds (distance) C4'-P energy: -11.275 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -5.857 tors. eta vs tors. theta energy: -24.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -262.544019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.544019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.544019 (E_RNA) where: Base-Base interactions energy: -180.729 where: short stacking energy: -80.259 Base-Backbone interact. energy: -0.165 local terms energy: -81.650013 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -14.701 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -13.128 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: 3, replica: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -250.914653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.914653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.914653 (E_RNA) where: Base-Base interactions energy: -171.128 where: short stacking energy: -72.252 Base-Backbone interact. energy: -0.038 local terms energy: -79.748841 where: bonds (distance) C4'-P energy: -11.315 bonds (distance) P-C4' energy: -16.840 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -20.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -253.416356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.416356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.416356 (E_RNA) where: Base-Base interactions energy: -179.656 where: short stacking energy: -64.273 Base-Backbone interact. energy: -0.155 local terms energy: -73.605507 where: bonds (distance) C4'-P energy: -11.229 bonds (distance) P-C4' energy: -17.473 flat angles C4'-P-C4' energy: -17.612 flat angles P-C4'-P energy: -8.380 tors. eta vs tors. theta energy: -18.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -242.265211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.265211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.265211 (E_RNA) where: Base-Base interactions energy: -169.387 where: short stacking energy: -72.251 Base-Backbone interact. energy: -0.002 local terms energy: -72.876293 where: bonds (distance) C4'-P energy: -9.693 bonds (distance) P-C4' energy: -15.235 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -13.273 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: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -249.199689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.199689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.199689 (E_RNA) where: Base-Base interactions energy: -175.677 where: short stacking energy: -72.844 Base-Backbone interact. energy: -0.145 local terms energy: -73.377633 where: bonds (distance) C4'-P energy: -10.232 bonds (distance) P-C4' energy: -15.514 flat angles C4'-P-C4' energy: -16.520 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -20.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -239.128665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.128665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.128665 (E_RNA) where: Base-Base interactions energy: -170.088 where: short stacking energy: -68.448 Base-Backbone interact. energy: -0.022 local terms energy: -69.018311 where: bonds (distance) C4'-P energy: -11.796 bonds (distance) P-C4' energy: -13.694 flat angles C4'-P-C4' energy: -13.456 flat angles P-C4'-P energy: -9.660 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: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -238.567646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.567646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.567646 (E_RNA) where: Base-Base interactions energy: -171.660 where: short stacking energy: -69.854 Base-Backbone interact. energy: 0.190 local terms energy: -67.097932 where: bonds (distance) C4'-P energy: -7.243 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -19.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -89.408104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.408104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.408104 (E_RNA) where: Base-Base interactions energy: -35.217 where: short stacking energy: -26.908 Base-Backbone interact. energy: -0.358 local terms energy: -53.833358 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -12.228 flat angles C4'-P-C4' energy: -12.765 flat angles P-C4'-P energy: -4.529 tors. eta vs tors. theta energy: -8.296 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: 7 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -89.149159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.149159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.149159 (E_RNA) where: Base-Base interactions energy: -36.479 where: short stacking energy: -29.079 Base-Backbone interact. energy: -0.168 local terms energy: -52.502509 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -13.737 flat angles C4'-P-C4' energy: -11.469 flat angles P-C4'-P energy: -7.149 tors. eta vs tors. theta energy: -5.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -275.432558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.432558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.432558 (E_RNA) where: Base-Base interactions energy: -196.341 where: short stacking energy: -77.177 Base-Backbone interact. energy: -0.205 local terms energy: -78.887076 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -5.452 tors. eta vs tors. theta energy: -22.731 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: 255 Temperature: 0.950000 Total energy: -257.887697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.887697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.887697 (E_RNA) where: Base-Base interactions energy: -177.514 where: short stacking energy: -71.034 Base-Backbone interact. energy: -0.004 local terms energy: -80.369488 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -16.613 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -18.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -264.791023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.791023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.791023 (E_RNA) where: Base-Base interactions energy: -193.029 where: short stacking energy: -74.102 Base-Backbone interact. energy: -0.023 local terms energy: -71.739278 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -17.185 flat angles C4'-P-C4' energy: -12.822 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: -20.919 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: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -258.370345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.370345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.370345 (E_RNA) where: Base-Base interactions energy: -185.812 where: short stacking energy: -71.687 Base-Backbone interact. energy: -0.067 local terms energy: -72.491320 where: bonds (distance) C4'-P energy: -12.659 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -12.746 flat angles P-C4'-P energy: -9.570 tors. eta vs tors. theta energy: -21.529 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: 5, replica: 6 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -244.267197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.267197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.267197 (E_RNA) where: Base-Base interactions energy: -169.106 where: short stacking energy: -70.038 Base-Backbone interact. energy: 0.164 local terms energy: -75.324874 where: bonds (distance) C4'-P energy: -11.777 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -10.627 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: 6, replica: 2 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -247.042108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.042108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.042108 (E_RNA) where: Base-Base interactions energy: -182.338 where: short stacking energy: -75.337 Base-Backbone interact. energy: -0.137 local terms energy: -64.567221 where: bonds (distance) C4'-P energy: -10.431 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -13.540 flat angles P-C4'-P energy: -5.639 tors. eta vs tors. theta energy: -19.677 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: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -238.241580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.241580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.241580 (E_RNA) where: Base-Base interactions energy: -169.360 where: short stacking energy: -66.250 Base-Backbone interact. energy: -0.071 local terms energy: -68.810609 where: bonds (distance) C4'-P energy: -9.742 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -14.341 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -18.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -224.587201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.587201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.587201 (E_RNA) where: Base-Base interactions energy: -151.931 where: short stacking energy: -66.395 Base-Backbone interact. energy: -0.605 local terms energy: -72.050535 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -9.882 tors. eta vs tors. theta energy: -16.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -83.410687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.410687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.410687 (E_RNA) where: Base-Base interactions energy: -27.938 where: short stacking energy: -27.938 Base-Backbone interact. energy: 0.430 local terms energy: -55.902445 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -14.251 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -1.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -74.885262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.885262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.885262 (E_RNA) where: Base-Base interactions energy: -25.814 where: short stacking energy: -25.814 Base-Backbone interact. energy: 0.028 local terms energy: -49.099257 where: bonds (distance) C4'-P energy: -12.293 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -1.982 tors. eta vs tors. theta energy: -5.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -263.009369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.009369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.009369 (E_RNA) where: Base-Base interactions energy: -180.627 where: short stacking energy: -76.207 Base-Backbone interact. energy: 0.481 local terms energy: -82.863240 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -18.218 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -10.280 tors. eta vs tors. theta energy: -21.091 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: 2, replica: 5 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -261.265377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.265377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.265377 (E_RNA) where: Base-Base interactions energy: -180.683 where: short stacking energy: -78.532 Base-Backbone interact. energy: -0.001 local terms energy: -80.581115 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -16.964 flat angles P-C4'-P energy: -13.152 tors. eta vs tors. theta energy: -21.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -266.828693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.828693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.828693 (E_RNA) where: Base-Base interactions energy: -190.648 where: short stacking energy: -76.989 Base-Backbone interact. energy: -0.020 local terms energy: -76.160614 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -13.568 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -10.199 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: 4, replica: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -250.659928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.659928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.659928 (E_RNA) where: Base-Base interactions energy: -176.249 where: short stacking energy: -69.390 Base-Backbone interact. energy: -0.784 local terms energy: -73.627317 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -13.284 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -18.959 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: 2 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -242.443996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.443996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.443996 (E_RNA) where: Base-Base interactions energy: -175.549 where: short stacking energy: -64.170 Base-Backbone interact. energy: -0.037 local terms energy: -66.858696 where: bonds (distance) C4'-P energy: -9.425 bonds (distance) P-C4' energy: -14.312 flat angles C4'-P-C4' energy: -14.175 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -19.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -242.399921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.399921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.399921 (E_RNA) where: Base-Base interactions energy: -170.541 where: short stacking energy: -72.896 Base-Backbone interact. energy: -0.058 local terms energy: -71.800889 where: bonds (distance) C4'-P energy: -11.535 bonds (distance) P-C4' energy: -14.370 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -20.759 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: 7, replica: 1 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -240.630974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.630974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.630974 (E_RNA) where: Base-Base interactions energy: -172.998 where: short stacking energy: -65.811 Base-Backbone interact. energy: 0.963 local terms energy: -68.596184 where: bonds (distance) C4'-P energy: -13.029 bonds (distance) P-C4' energy: -15.854 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -14.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -224.231516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.231516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.231516 (E_RNA) where: Base-Base interactions energy: -168.133 where: short stacking energy: -59.308 Base-Backbone interact. energy: -0.051 local terms energy: -56.047470 where: bonds (distance) C4'-P energy: -10.083 bonds (distance) P-C4' energy: -11.891 flat angles C4'-P-C4' energy: -13.431 flat angles P-C4'-P energy: -7.773 tors. eta vs tors. theta energy: -12.870 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: 256 Temperature: 1.300000 Total energy: -87.436988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.436988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.436988 (E_RNA) where: Base-Base interactions energy: -38.373 where: short stacking energy: -25.982 Base-Backbone interact. energy: -0.288 local terms energy: -48.775923 where: bonds (distance) C4'-P energy: -12.560 bonds (distance) P-C4' energy: -9.739 flat angles C4'-P-C4' energy: -12.653 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -3.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -105.792077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.792077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.792077 (E_RNA) where: Base-Base interactions energy: -58.599 where: short stacking energy: -24.263 Base-Backbone interact. energy: -1.316 local terms energy: -45.877072 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -13.424 flat angles P-C4'-P energy: -4.587 tors. eta vs tors. theta energy: 1.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -260.117359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.117359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.117359 (E_RNA) where: Base-Base interactions energy: -184.579 where: short stacking energy: -64.803 Base-Backbone interact. energy: 0.065 local terms energy: -75.603557 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -12.082 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -19.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -255.557822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.557822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.557822 (E_RNA) where: Base-Base interactions energy: -176.770 where: short stacking energy: -70.055 Base-Backbone interact. energy: -0.296 local terms energy: -78.491774 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -15.649 flat angles C4'-P-C4' energy: -13.827 flat angles P-C4'-P energy: -13.717 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: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -248.129722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.129722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.129722 (E_RNA) where: Base-Base interactions energy: -177.118 where: short stacking energy: -65.839 Base-Backbone interact. energy: 0.476 local terms energy: -71.488173 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -13.128 flat angles C4'-P-C4' energy: -12.968 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: -20.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -253.078806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.078806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.078806 (E_RNA) where: Base-Base interactions energy: -176.396 where: short stacking energy: -75.158 Base-Backbone interact. energy: -0.103 local terms energy: -76.579247 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -19.536 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: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -250.187368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.187368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.187368 (E_RNA) where: Base-Base interactions energy: -179.781 where: short stacking energy: -71.384 Base-Backbone interact. energy: -0.105 local terms energy: -70.301462 where: bonds (distance) C4'-P energy: -13.365 bonds (distance) P-C4' energy: -13.510 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -5.288 tors. eta vs tors. theta energy: -21.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -243.164751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.164751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.164751 (E_RNA) where: Base-Base interactions energy: -168.135 where: short stacking energy: -74.844 Base-Backbone interact. energy: -0.003 local terms energy: -75.027163 where: bonds (distance) C4'-P energy: -13.471 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -13.524 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -21.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -244.825384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.825384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.825384 (E_RNA) where: Base-Base interactions energy: -170.992 where: short stacking energy: -68.641 Base-Backbone interact. energy: -0.022 local terms energy: -73.811520 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -8.080 tors. eta vs tors. theta energy: -19.787 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: 257 Temperature: 1.250000 Total energy: -235.108682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.108682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.108682 (E_RNA) where: Base-Base interactions energy: -172.456 where: short stacking energy: -67.386 Base-Backbone interact. energy: 0.352 local terms energy: -63.005049 where: bonds (distance) C4'-P energy: -10.783 bonds (distance) P-C4' energy: -12.029 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -7.454 tors. eta vs tors. theta energy: -16.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -79.928208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.928208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.928208 (E_RNA) where: Base-Base interactions energy: -29.119 where: short stacking energy: -25.327 Base-Backbone interact. energy: -0.500 local terms energy: -50.309000 where: bonds (distance) C4'-P energy: -14.177 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -10.028 flat angles P-C4'-P energy: -5.726 tors. eta vs tors. theta energy: -4.271 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: 7 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -85.905261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.905261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.905261 (E_RNA) where: Base-Base interactions energy: -38.206 where: short stacking energy: -38.206 Base-Backbone interact. energy: -0.130 local terms energy: -47.569343 where: bonds (distance) C4'-P energy: -13.316 bonds (distance) P-C4' energy: -12.804 flat angles C4'-P-C4' energy: -10.483 flat angles P-C4'-P energy: -6.411 tors. eta vs tors. theta energy: -4.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -262.699168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.699168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.699168 (E_RNA) where: Base-Base interactions energy: -183.790 where: short stacking energy: -68.245 Base-Backbone interact. energy: -0.012 local terms energy: -78.897825 where: bonds (distance) C4'-P energy: -14.920 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -13.891 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -20.502 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: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -264.216102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.216102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.216102 (E_RNA) where: Base-Base interactions energy: -186.556 where: short stacking energy: -72.693 Base-Backbone interact. energy: -0.085 local terms energy: -77.574788 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -19.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -258.343356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.343356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.343356 (E_RNA) where: Base-Base interactions energy: -181.065 where: short stacking energy: -71.891 Base-Backbone interact. energy: -0.280 local terms energy: -76.998395 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -12.397 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -20.117 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: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -252.679674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.679674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.679674 (E_RNA) where: Base-Base interactions energy: -181.093 where: short stacking energy: -77.528 Base-Backbone interact. energy: -0.074 local terms energy: -71.512968 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -12.991 flat angles C4'-P-C4' energy: -14.701 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: -21.116 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: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -254.070919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.070919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.070919 (E_RNA) where: Base-Base interactions energy: -176.544 where: short stacking energy: -72.788 Base-Backbone interact. energy: -0.223 local terms energy: -77.304283 where: bonds (distance) C4'-P energy: -15.708 bonds (distance) P-C4' energy: -13.575 flat angles C4'-P-C4' energy: -14.984 flat angles P-C4'-P energy: -13.651 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: 4 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -227.373111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.373111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.373111 (E_RNA) where: Base-Base interactions energy: -156.150 where: short stacking energy: -64.795 Base-Backbone interact. energy: -0.006 local terms energy: -71.216469 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -15.096 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: 7, replica: 9 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -242.827037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.827037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.827037 (E_RNA) where: Base-Base interactions energy: -175.350 where: short stacking energy: -68.598 Base-Backbone interact. energy: -0.093 local terms energy: -67.384822 where: bonds (distance) C4'-P energy: -15.158 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -5.268 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: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -215.084503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.084503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.084503 (E_RNA) where: Base-Base interactions energy: -142.516 where: short stacking energy: -62.545 Base-Backbone interact. energy: -0.058 local terms energy: -72.511150 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -11.837 flat angles C4'-P-C4' energy: -14.193 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -18.940 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: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -90.068280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.068280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.068280 (E_RNA) where: Base-Base interactions energy: -44.092 where: short stacking energy: -26.089 Base-Backbone interact. energy: -0.198 local terms energy: -45.778059 where: bonds (distance) C4'-P energy: -13.189 bonds (distance) P-C4' energy: -11.660 flat angles C4'-P-C4' energy: -8.661 flat angles P-C4'-P energy: -8.770 tors. eta vs tors. theta energy: -3.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -78.751830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.751830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.751830 (E_RNA) where: Base-Base interactions energy: -40.343 where: short stacking energy: -25.372 Base-Backbone interact. energy: -0.157 local terms energy: -38.252278 where: bonds (distance) C4'-P energy: -5.674 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -7.299 flat angles P-C4'-P energy: -8.200 tors. eta vs tors. theta energy: -1.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -270.517160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.517160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.517160 (E_RNA) where: Base-Base interactions energy: -191.678 where: short stacking energy: -78.820 Base-Backbone interact. energy: -0.150 local terms energy: -78.688380 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -17.021 flat angles P-C4'-P energy: -7.951 tors. eta vs tors. theta energy: -21.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -258.362670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.362670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.362670 (E_RNA) where: Base-Base interactions energy: -179.932 where: short stacking energy: -77.343 Base-Backbone interact. energy: 1.109 local terms energy: -79.539834 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -13.387 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -19.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -257.668536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.668536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.668536 (E_RNA) where: Base-Base interactions energy: -182.355 where: short stacking energy: -66.420 Base-Backbone interact. energy: -0.045 local terms energy: -75.268273 where: bonds (distance) C4'-P energy: -10.890 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -22.288 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: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -250.759865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.759865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.759865 (E_RNA) where: Base-Base interactions energy: -172.359 where: short stacking energy: -70.460 Base-Backbone interact. energy: 1.362 local terms energy: -79.763667 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -11.111 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: 5, replica: 6 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -246.178335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.178335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.178335 (E_RNA) where: Base-Base interactions energy: -170.323 where: short stacking energy: -69.597 Base-Backbone interact. energy: -0.122 local terms energy: -75.733067 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -14.970 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -9.232 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: 6, replica: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -241.033089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.033089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.033089 (E_RNA) where: Base-Base interactions energy: -170.713 where: short stacking energy: -67.046 Base-Backbone interact. energy: -0.001 local terms energy: -70.319282 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -14.507 flat angles P-C4'-P energy: -7.280 tors. eta vs tors. theta energy: -20.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -234.337963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.337963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.337963 (E_RNA) where: Base-Base interactions energy: -172.201 where: short stacking energy: -64.543 Base-Backbone interact. energy: -0.108 local terms energy: -62.028853 where: bonds (distance) C4'-P energy: -11.866 bonds (distance) P-C4' energy: -11.247 flat angles C4'-P-C4' energy: -15.326 flat angles P-C4'-P energy: -4.856 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: 8, replica: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -200.305574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.305574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.305574 (E_RNA) where: Base-Base interactions energy: -137.964 where: short stacking energy: -55.489 Base-Backbone interact. energy: -0.086 local terms energy: -62.255048 where: bonds (distance) C4'-P energy: -10.719 bonds (distance) P-C4' energy: -12.946 flat angles C4'-P-C4' energy: -14.258 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -13.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -93.246652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.246652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.246652 (E_RNA) where: Base-Base interactions energy: -40.523 where: short stacking energy: -23.505 Base-Backbone interact. energy: 0.059 local terms energy: -52.782164 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -17.107 flat angles C4'-P-C4' energy: -12.948 flat angles P-C4'-P energy: -6.248 tors. eta vs tors. theta energy: -0.767 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: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -74.369740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.369740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.369740 (E_RNA) where: Base-Base interactions energy: -29.347 where: short stacking energy: -29.222 Base-Backbone interact. energy: -0.337 local terms energy: -44.685861 where: bonds (distance) C4'-P energy: -11.565 bonds (distance) P-C4' energy: -14.580 flat angles C4'-P-C4' energy: -10.926 flat angles P-C4'-P energy: -5.913 tors. eta vs tors. theta energy: -1.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -265.572150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.572150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.572150 (E_RNA) where: Base-Base interactions energy: -183.461 where: short stacking energy: -80.791 Base-Backbone interact. energy: -0.000 local terms energy: -82.110385 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -14.681 tors. eta vs tors. theta energy: -21.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -269.222451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.222451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.222451 (E_RNA) where: Base-Base interactions energy: -193.924 where: short stacking energy: -77.697 Base-Backbone interact. energy: -0.001 local terms energy: -75.297164 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -6.001 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: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -263.850828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.850828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.850828 (E_RNA) where: Base-Base interactions energy: -189.380 where: short stacking energy: -74.515 Base-Backbone interact. energy: -0.102 local terms energy: -74.369093 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -10.053 flat angles P-C4'-P energy: -10.224 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: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -251.170730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.170730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.170730 (E_RNA) where: Base-Base interactions energy: -178.768 where: short stacking energy: -75.684 Base-Backbone interact. energy: -0.002 local terms energy: -72.400496 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -14.361 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: -19.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -247.887716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.887716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.887716 (E_RNA) where: Base-Base interactions energy: -179.075 where: short stacking energy: -66.651 Base-Backbone interact. energy: 0.550 local terms energy: -69.363450 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -13.197 flat angles P-C4'-P energy: -9.555 tors. eta vs tors. theta energy: -15.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -246.356917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.356917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.356917 (E_RNA) where: Base-Base interactions energy: -180.784 where: short stacking energy: -65.684 Base-Backbone interact. energy: -0.446 local terms energy: -65.126454 where: bonds (distance) C4'-P energy: -11.065 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -12.066 flat angles P-C4'-P energy: -5.711 tors. eta vs tors. theta energy: -19.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -241.089508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.089508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.089508 (E_RNA) where: Base-Base interactions energy: -169.790 where: short stacking energy: -68.464 Base-Backbone interact. energy: -0.006 local terms energy: -71.293502 where: bonds (distance) C4'-P energy: -15.752 bonds (distance) P-C4' energy: -9.089 flat angles C4'-P-C4' energy: -14.601 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -19.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -222.228544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.228544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.228544 (E_RNA) where: Base-Base interactions energy: -155.692 where: short stacking energy: -70.634 Base-Backbone interact. energy: -0.247 local terms energy: -66.289118 where: bonds (distance) C4'-P energy: -10.148 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -14.829 flat angles P-C4'-P energy: -8.356 tors. eta vs tors. theta energy: -18.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -80.471972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.471972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.471972 (E_RNA) where: Base-Base interactions energy: -25.413 where: short stacking energy: -25.033 Base-Backbone interact. energy: -0.296 local terms energy: -54.763053 where: bonds (distance) C4'-P energy: -12.016 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -15.279 flat angles P-C4'-P energy: -8.662 tors. eta vs tors. theta energy: -1.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -78.373066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.373066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.373066 (E_RNA) where: Base-Base interactions energy: -23.201 where: short stacking energy: -20.930 Base-Backbone interact. energy: -0.302 local terms energy: -54.870022 where: bonds (distance) C4'-P energy: -10.884 bonds (distance) P-C4' energy: -12.838 flat angles C4'-P-C4' energy: -15.512 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -3.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -263.850178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.850178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.850178 (E_RNA) where: Base-Base interactions energy: -183.260 where: short stacking energy: -75.673 Base-Backbone interact. energy: 0.670 local terms energy: -81.260070 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -11.501 tors. eta vs tors. theta energy: -20.594 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: 2, replica: 5 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -259.713247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.713247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.713247 (E_RNA) where: Base-Base interactions energy: -178.121 where: short stacking energy: -70.883 Base-Backbone interact. energy: -0.711 local terms energy: -80.881081 where: bonds (distance) C4'-P energy: -13.874 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -20.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -266.671329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.671329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.671329 (E_RNA) where: Base-Base interactions energy: -183.555 where: short stacking energy: -76.158 Base-Backbone interact. energy: -0.285 local terms energy: -82.831225 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -15.842 flat angles P-C4'-P energy: -11.344 tors. eta vs tors. theta energy: -23.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -255.458671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.458671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.458671 (E_RNA) where: Base-Base interactions energy: -192.863 where: short stacking energy: -62.246 Base-Backbone interact. energy: -0.127 local terms energy: -62.468509 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -10.427 flat angles C4'-P-C4' energy: -12.555 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -10.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -252.921310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.921310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.921310 (E_RNA) where: Base-Base interactions energy: -176.441 where: short stacking energy: -75.492 Base-Backbone interact. energy: -0.000 local terms energy: -76.480415 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -14.005 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -21.072 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: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -238.349594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.349594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.349594 (E_RNA) where: Base-Base interactions energy: -169.373 where: short stacking energy: -73.152 Base-Backbone interact. energy: -0.001 local terms energy: -68.976027 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -19.264 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: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -237.177197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.177197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.177197 (E_RNA) where: Base-Base interactions energy: -172.504 where: short stacking energy: -72.215 Base-Backbone interact. energy: -0.058 local terms energy: -64.614983 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -11.766 flat angles C4'-P-C4' energy: -13.836 flat angles P-C4'-P energy: -6.281 tors. eta vs tors. theta energy: -19.384 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: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -222.272499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.272499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.272499 (E_RNA) where: Base-Base interactions energy: -162.999 where: short stacking energy: -66.145 Base-Backbone interact. energy: 0.629 local terms energy: -59.901917 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -11.082 flat angles C4'-P-C4' energy: -11.680 flat angles P-C4'-P energy: -5.845 tors. eta vs tors. theta energy: -18.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -77.783325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.783325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.783325 (E_RNA) where: Base-Base interactions energy: -39.927 where: short stacking energy: -23.201 Base-Backbone interact. energy: -0.369 local terms energy: -37.487444 where: bonds (distance) C4'-P energy: -14.031 bonds (distance) P-C4' energy: -13.191 flat angles C4'-P-C4' energy: -9.680 flat angles P-C4'-P energy: -5.056 tors. eta vs tors. theta energy: 4.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -68.516577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -68.516577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -68.516577 (E_RNA) where: Base-Base interactions energy: -25.517 where: short stacking energy: -11.593 Base-Backbone interact. energy: -0.564 local terms energy: -42.435901 where: bonds (distance) C4'-P energy: -11.810 bonds (distance) P-C4' energy: -12.350 flat angles C4'-P-C4' energy: -13.334 flat angles P-C4'-P energy: -6.660 tors. eta vs tors. theta energy: 1.718 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: 5 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -268.763745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.763745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.763745 (E_RNA) where: Base-Base interactions energy: -194.934 where: short stacking energy: -75.403 Base-Backbone interact. energy: -0.106 local terms energy: -73.723319 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -16.958 flat angles C4'-P-C4' energy: -11.168 flat angles P-C4'-P energy: -6.501 tors. eta vs tors. theta energy: -24.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -257.736917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.736917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.736917 (E_RNA) where: Base-Base interactions energy: -181.451 where: short stacking energy: -75.449 Base-Backbone interact. energy: -0.024 local terms energy: -76.262114 where: bonds (distance) C4'-P energy: -12.815 bonds (distance) P-C4' energy: -15.527 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -11.466 tors. eta vs tors. theta energy: -20.280 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: 262 Temperature: 1.000000 Total energy: -260.658350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.658350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.658350 (E_RNA) where: Base-Base interactions energy: -191.258 where: short stacking energy: -63.859 Base-Backbone interact. energy: -0.285 local terms energy: -69.115323 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -14.886 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -14.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -257.891563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.891563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.891563 (E_RNA) where: Base-Base interactions energy: -182.040 where: short stacking energy: -78.212 Base-Backbone interact. energy: -0.271 local terms energy: -75.580527 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -6.536 tors. eta vs tors. theta energy: -21.499 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: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -261.151251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.151251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.151251 (E_RNA) where: Base-Base interactions energy: -179.450 where: short stacking energy: -81.921 Base-Backbone interact. energy: -0.515 local terms energy: -81.185405 where: bonds (distance) C4'-P energy: -14.699 bonds (distance) P-C4' energy: -15.795 flat angles C4'-P-C4' energy: -15.976 flat angles P-C4'-P energy: -10.782 tors. eta vs tors. theta energy: -23.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -249.469079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.469079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.469079 (E_RNA) where: Base-Base interactions energy: -172.158 where: short stacking energy: -76.736 Base-Backbone interact. energy: -0.001 local terms energy: -77.310431 where: bonds (distance) C4'-P energy: -12.185 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -15.616 flat angles P-C4'-P energy: -13.730 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: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -242.783124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.783124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.783124 (E_RNA) where: Base-Base interactions energy: -168.496 where: short stacking energy: -67.688 Base-Backbone interact. energy: 0.165 local terms energy: -74.452329 where: bonds (distance) C4'-P energy: -14.362 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -13.310 flat angles P-C4'-P energy: -10.691 tors. eta vs tors. theta energy: -20.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -227.998901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.998901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.998901 (E_RNA) where: Base-Base interactions energy: -159.781 where: short stacking energy: -67.006 Base-Backbone interact. energy: -1.034 local terms energy: -67.183293 where: bonds (distance) C4'-P energy: -14.123 bonds (distance) P-C4' energy: -13.913 flat angles C4'-P-C4' energy: -13.788 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: -15.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -93.990312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.990312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.990312 (E_RNA) where: Base-Base interactions energy: -56.941 where: short stacking energy: -23.533 Base-Backbone interact. energy: 0.688 local terms energy: -37.737540 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -9.965 flat angles C4'-P-C4' energy: -7.021 flat angles P-C4'-P energy: -5.124 tors. eta vs tors. theta energy: -2.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -85.127927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.127927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.127927 (E_RNA) where: Base-Base interactions energy: -33.756 where: short stacking energy: -33.756 Base-Backbone interact. energy: 0.132 local terms energy: -51.504116 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -13.674 flat angles P-C4'-P energy: -5.148 tors. eta vs tors. theta energy: -1.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -262.547866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.547866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.547866 (E_RNA) where: Base-Base interactions energy: -183.655 where: short stacking energy: -74.548 Base-Backbone interact. energy: -0.974 local terms energy: -77.919464 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -21.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -263.616885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.616885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.616885 (E_RNA) where: Base-Base interactions energy: -186.594 where: short stacking energy: -76.230 Base-Backbone interact. energy: -0.420 local terms energy: -76.603015 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -16.164 flat angles P-C4'-P energy: -10.081 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: 3, replica: 9 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -254.299187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.299187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.299187 (E_RNA) where: Base-Base interactions energy: -180.199 where: short stacking energy: -72.723 Base-Backbone interact. energy: -0.098 local terms energy: -74.001566 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -13.196 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -18.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -258.415759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.415759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.415759 (E_RNA) where: Base-Base interactions energy: -179.397 where: short stacking energy: -73.677 Base-Backbone interact. energy: -0.047 local terms energy: -78.970831 where: bonds (distance) C4'-P energy: -13.582 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -16.690 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -20.870 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: 2 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -245.201741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.201741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.201741 (E_RNA) where: Base-Base interactions energy: -172.422 where: short stacking energy: -74.781 Base-Backbone interact. energy: -0.066 local terms energy: -72.713212 where: bonds (distance) C4'-P energy: -14.786 bonds (distance) P-C4' energy: -12.705 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -18.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -249.014785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.014785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.014785 (E_RNA) where: Base-Base interactions energy: -178.994 where: short stacking energy: -71.328 Base-Backbone interact. energy: -0.016 local terms energy: -70.005566 where: bonds (distance) C4'-P energy: -10.328 bonds (distance) P-C4' energy: -14.083 flat angles C4'-P-C4' energy: -13.027 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -22.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -238.610996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.610996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.610996 (E_RNA) where: Base-Base interactions energy: -173.434 where: short stacking energy: -69.536 Base-Backbone interact. energy: -0.016 local terms energy: -65.161893 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -13.869 flat angles C4'-P-C4' energy: -11.656 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -17.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -234.141269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.141269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.141269 (E_RNA) where: Base-Base interactions energy: -166.103 where: short stacking energy: -64.984 Base-Backbone interact. energy: -0.245 local terms energy: -67.793731 where: bonds (distance) C4'-P energy: -9.860 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -17.284 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: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -91.390045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.390045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.390045 (E_RNA) where: Base-Base interactions energy: -46.668 where: short stacking energy: -46.223 Base-Backbone interact. energy: -0.142 local terms energy: -44.579277 where: bonds (distance) C4'-P energy: -13.266 bonds (distance) P-C4' energy: -5.247 flat angles C4'-P-C4' energy: -14.159 flat angles P-C4'-P energy: -5.480 tors. eta vs tors. theta energy: -6.427 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: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -71.661003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.661003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.661003 (E_RNA) where: Base-Base interactions energy: -28.937 where: short stacking energy: -28.937 Base-Backbone interact. energy: -0.232 local terms energy: -42.492578 where: bonds (distance) C4'-P energy: -11.465 bonds (distance) P-C4' energy: -13.835 flat angles C4'-P-C4' energy: -10.934 flat angles P-C4'-P energy: -5.330 tors. eta vs tors. theta energy: -0.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -266.159146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.159146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.159146 (E_RNA) where: Base-Base interactions energy: -189.715 where: short stacking energy: -76.740 Base-Backbone interact. energy: -0.063 local terms energy: -76.380312 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -13.248 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -8.284 tors. eta vs tors. theta energy: -22.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -263.351231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.351231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.351231 (E_RNA) where: Base-Base interactions energy: -182.474 where: short stacking energy: -72.146 Base-Backbone interact. energy: -0.791 local terms energy: -80.085524 where: bonds (distance) C4'-P energy: -11.648 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -20.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -263.976993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.976993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.976993 (E_RNA) where: Base-Base interactions energy: -185.279 where: short stacking energy: -74.353 Base-Backbone interact. energy: -0.559 local terms energy: -78.139365 where: bonds (distance) C4'-P energy: -13.692 bonds (distance) P-C4' energy: -16.561 flat angles C4'-P-C4' energy: -17.354 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -21.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -251.105898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.105898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.105898 (E_RNA) where: Base-Base interactions energy: -171.070 where: short stacking energy: -68.874 Base-Backbone interact. energy: -0.048 local terms energy: -79.988467 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -16.844 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -19.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -251.914331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.914331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.914331 (E_RNA) where: Base-Base interactions energy: -176.880 where: short stacking energy: -70.783 Base-Backbone interact. energy: -0.023 local terms energy: -75.010763 where: bonds (distance) C4'-P energy: -13.097 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -10.965 tors. eta vs tors. theta energy: -18.158 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: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -247.259419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.259419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.259419 (E_RNA) where: Base-Base interactions energy: -174.473 where: short stacking energy: -74.395 Base-Backbone interact. energy: -0.011 local terms energy: -72.775511 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -12.656 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -10.121 tors. eta vs tors. theta energy: -19.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -238.735681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.735681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.735681 (E_RNA) where: Base-Base interactions energy: -175.201 where: short stacking energy: -68.628 Base-Backbone interact. energy: -0.680 local terms energy: -62.854486 where: bonds (distance) C4'-P energy: -7.520 bonds (distance) P-C4' energy: -11.645 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -17.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -212.572498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.572498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.572498 (E_RNA) where: Base-Base interactions energy: -150.178 where: short stacking energy: -72.209 Base-Backbone interact. energy: -0.002 local terms energy: -62.392382 where: bonds (distance) C4'-P energy: -12.297 bonds (distance) P-C4' energy: -10.404 flat angles C4'-P-C4' energy: -17.112 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -11.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -90.238594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.238594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.238594 (E_RNA) where: Base-Base interactions energy: -29.433 where: short stacking energy: -28.591 Base-Backbone interact. energy: -0.285 local terms energy: -60.520689 where: bonds (distance) C4'-P energy: -11.887 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -12.644 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -9.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -90.303680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.303680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.303680 (E_RNA) where: Base-Base interactions energy: -40.540 where: short stacking energy: -36.835 Base-Backbone interact. energy: 2.355 local terms energy: -52.119359 where: bonds (distance) C4'-P energy: -10.750 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -13.125 flat angles P-C4'-P energy: -7.757 tors. eta vs tors. theta energy: -4.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -272.527758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.527758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.527758 (E_RNA) where: Base-Base interactions energy: -198.348 where: short stacking energy: -79.246 Base-Backbone interact. energy: -0.051 local terms energy: -74.128610 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -14.503 flat angles P-C4'-P energy: -7.071 tors. eta vs tors. theta energy: -24.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -256.871055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.871055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.871055 (E_RNA) where: Base-Base interactions energy: -174.646 where: short stacking energy: -72.944 Base-Backbone interact. energy: -0.016 local terms energy: -82.209645 where: bonds (distance) C4'-P energy: -17.700 bonds (distance) P-C4' energy: -15.537 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -23.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -254.496438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.496438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.496438 (E_RNA) where: Base-Base interactions energy: -181.334 where: short stacking energy: -69.228 Base-Backbone interact. energy: -0.085 local terms energy: -73.076847 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -16.324 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -7.915 tors. eta vs tors. theta energy: -19.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -251.490966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.490966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.490966 (E_RNA) where: Base-Base interactions energy: -178.086 where: short stacking energy: -64.685 Base-Backbone interact. energy: -0.110 local terms energy: -73.294557 where: bonds (distance) C4'-P energy: -12.788 bonds (distance) P-C4' energy: -17.170 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -15.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -250.274661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.274661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.274661 (E_RNA) where: Base-Base interactions energy: -173.531 where: short stacking energy: -76.518 Base-Backbone interact. energy: -0.321 local terms energy: -76.422963 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -15.584 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -12.191 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: 6, replica: 1 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -254.217156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.217156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.217156 (E_RNA) where: Base-Base interactions energy: -183.443 where: short stacking energy: -75.619 Base-Backbone interact. energy: -0.083 local terms energy: -70.690902 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -11.675 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -8.582 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: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -244.376470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.376470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.376470 (E_RNA) where: Base-Base interactions energy: -173.649 where: short stacking energy: -67.258 Base-Backbone interact. energy: -0.001 local terms energy: -70.725989 where: bonds (distance) C4'-P energy: -10.556 bonds (distance) P-C4' energy: -13.315 flat angles C4'-P-C4' energy: -14.475 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -22.885 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: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -242.896465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.896465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.896465 (E_RNA) where: Base-Base interactions energy: -170.180 where: short stacking energy: -75.453 Base-Backbone interact. energy: -0.067 local terms energy: -72.649765 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -12.637 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -20.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -82.511786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.511786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.511786 (E_RNA) where: Base-Base interactions energy: -27.719 where: short stacking energy: -25.692 Base-Backbone interact. energy: -0.304 local terms energy: -54.489256 where: bonds (distance) C4'-P energy: -9.867 bonds (distance) P-C4' energy: -13.102 flat angles C4'-P-C4' energy: -12.048 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -5.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -76.047467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.047467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.047467 (E_RNA) where: Base-Base interactions energy: -33.904 where: short stacking energy: -26.042 Base-Backbone interact. energy: -0.305 local terms energy: -41.838306 where: bonds (distance) C4'-P energy: -13.685 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -6.057 flat angles P-C4'-P energy: -5.983 tors. eta vs tors. theta energy: -0.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -265.409129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.409129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.409129 (E_RNA) where: Base-Base interactions energy: -182.563 where: short stacking energy: -75.434 Base-Backbone interact. energy: -0.003 local terms energy: -82.843468 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -23.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -264.332084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.332084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.332084 (E_RNA) where: Base-Base interactions energy: -192.697 where: short stacking energy: -75.192 Base-Backbone interact. energy: -0.474 local terms energy: -71.161343 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -3.434 tors. eta vs tors. theta energy: -21.358 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: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -255.596165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.596165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.596165 (E_RNA) where: Base-Base interactions energy: -188.664 where: short stacking energy: -66.073 Base-Backbone interact. energy: -0.501 local terms energy: -66.431791 where: bonds (distance) C4'-P energy: -12.414 bonds (distance) P-C4' energy: -11.482 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -14.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -250.780193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.780193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.780193 (E_RNA) where: Base-Base interactions energy: -174.176 where: short stacking energy: -72.000 Base-Backbone interact. energy: -0.042 local terms energy: -76.562477 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -14.446 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -18.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -247.648635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.648635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.648635 (E_RNA) where: Base-Base interactions energy: -176.899 where: short stacking energy: -69.084 Base-Backbone interact. energy: -0.188 local terms energy: -70.561453 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -11.064 flat angles C4'-P-C4' energy: -13.207 flat angles P-C4'-P energy: -9.707 tors. eta vs tors. theta energy: -20.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -247.343779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.343779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.343779 (E_RNA) where: Base-Base interactions energy: -176.018 where: short stacking energy: -73.626 Base-Backbone interact. energy: -0.066 local terms energy: -71.259500 where: bonds (distance) C4'-P energy: -10.879 bonds (distance) P-C4' energy: -11.271 flat angles C4'-P-C4' energy: -16.313 flat angles P-C4'-P energy: -10.655 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: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -254.285372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.285372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.285372 (E_RNA) where: Base-Base interactions energy: -179.127 where: short stacking energy: -77.710 Base-Backbone interact. energy: -0.093 local terms energy: -75.066238 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -14.012 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -20.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -245.416184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.416184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.416184 (E_RNA) where: Base-Base interactions energy: -178.045 where: short stacking energy: -66.793 Base-Backbone interact. energy: -0.260 local terms energy: -67.111287 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -12.847 flat angles C4'-P-C4' energy: -13.253 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -11.175 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: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -115.460570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.460570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.460570 (E_RNA) where: Base-Base interactions energy: -62.995 where: short stacking energy: -36.813 Base-Backbone interact. energy: -0.314 local terms energy: -52.151221 where: bonds (distance) C4'-P energy: -10.393 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -9.962 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -6.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -73.724634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.724634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.724634 (E_RNA) where: Base-Base interactions energy: -26.486 where: short stacking energy: -26.486 Base-Backbone interact. energy: -0.351 local terms energy: -46.888346 where: bonds (distance) C4'-P energy: -12.208 bonds (distance) P-C4' energy: -13.529 flat angles C4'-P-C4' energy: -12.203 flat angles P-C4'-P energy: -7.924 tors. eta vs tors. theta energy: -1.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -264.759878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.759878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.759878 (E_RNA) where: Base-Base interactions energy: -187.698 where: short stacking energy: -76.289 Base-Backbone interact. energy: -0.008 local terms energy: -77.053939 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -5.232 tors. eta vs tors. theta energy: -21.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -265.362023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.362023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.362023 (E_RNA) where: Base-Base interactions energy: -187.081 where: short stacking energy: -67.138 Base-Backbone interact. energy: -0.110 local terms energy: -78.170625 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -15.297 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -20.045 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: 267 Temperature: 1.000000 Total energy: -256.549418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.549418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.549418 (E_RNA) where: Base-Base interactions energy: -188.011 where: short stacking energy: -67.464 Base-Backbone interact. energy: -0.120 local terms energy: -68.417991 where: bonds (distance) C4'-P energy: -15.547 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -13.923 flat angles P-C4'-P energy: -7.026 tors. eta vs tors. theta energy: -16.924 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: 267 Temperature: 1.050000 Total energy: -258.650540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.650540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.650540 (E_RNA) where: Base-Base interactions energy: -183.140 where: short stacking energy: -67.488 Base-Backbone interact. energy: -0.783 local terms energy: -74.727616 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -16.464 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -15.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -244.060722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.060722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.060722 (E_RNA) where: Base-Base interactions energy: -177.277 where: short stacking energy: -62.623 Base-Backbone interact. energy: -0.052 local terms energy: -66.731006 where: bonds (distance) C4'-P energy: -8.572 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -7.935 tors. eta vs tors. theta energy: -17.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -253.579365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.579365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.579365 (E_RNA) where: Base-Base interactions energy: -187.832 where: short stacking energy: -75.152 Base-Backbone interact. energy: -0.005 local terms energy: -65.742210 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -12.208 flat angles C4'-P-C4' energy: -12.274 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -20.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -239.393898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.393898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.393898 (E_RNA) where: Base-Base interactions energy: -172.756 where: short stacking energy: -69.934 Base-Backbone interact. energy: -0.046 local terms energy: -66.592561 where: bonds (distance) C4'-P energy: -11.291 bonds (distance) P-C4' energy: -8.799 flat angles C4'-P-C4' energy: -15.529 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -19.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -235.343299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.343299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.343299 (E_RNA) where: Base-Base interactions energy: -168.392 where: short stacking energy: -60.060 Base-Backbone interact. energy: -0.386 local terms energy: -66.565657 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -12.065 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -14.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -104.775303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.775303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.775303 (E_RNA) where: Base-Base interactions energy: -53.519 where: short stacking energy: -46.266 Base-Backbone interact. energy: -0.082 local terms energy: -51.174232 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -13.286 flat angles C4'-P-C4' energy: -12.469 flat angles P-C4'-P energy: -8.283 tors. eta vs tors. theta energy: -4.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -73.893616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.893616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.893616 (E_RNA) where: Base-Base interactions energy: -24.938 where: short stacking energy: -24.604 Base-Backbone interact. energy: -0.561 local terms energy: -48.394695 where: bonds (distance) C4'-P energy: -10.219 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: 2.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -262.541939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.541939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.541939 (E_RNA) where: Base-Base interactions energy: -186.018 where: short stacking energy: -78.403 Base-Backbone interact. energy: -0.057 local terms energy: -76.466317 where: bonds (distance) C4'-P energy: -14.036 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -15.628 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -21.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -267.875535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.875535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.875535 (E_RNA) where: Base-Base interactions energy: -184.611 where: short stacking energy: -75.976 Base-Backbone interact. energy: -0.087 local terms energy: -83.177681 where: bonds (distance) C4'-P energy: -16.396 bonds (distance) P-C4' energy: -13.958 flat angles C4'-P-C4' energy: -16.243 flat angles P-C4'-P energy: -14.137 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: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -266.647616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.647616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.647616 (E_RNA) where: Base-Base interactions energy: -189.723 where: short stacking energy: -71.080 Base-Backbone interact. energy: -0.011 local terms energy: -76.914285 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: -20.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -256.006996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.006996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.006996 (E_RNA) where: Base-Base interactions energy: -183.940 where: short stacking energy: -73.918 Base-Backbone interact. energy: -0.067 local terms energy: -71.999974 where: bonds (distance) C4'-P energy: -12.290 bonds (distance) P-C4' energy: -13.536 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -19.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -246.171567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.171567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.171567 (E_RNA) where: Base-Base interactions energy: -173.737 where: short stacking energy: -66.342 Base-Backbone interact. energy: -0.076 local terms energy: -72.359184 where: bonds (distance) C4'-P energy: -11.775 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: -18.319 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: 6 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -239.570931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.570931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.570931 (E_RNA) where: Base-Base interactions energy: -166.992 where: short stacking energy: -69.273 Base-Backbone interact. energy: -0.067 local terms energy: -72.512688 where: bonds (distance) C4'-P energy: -12.700 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -12.721 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -20.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -237.843491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.843491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.843491 (E_RNA) where: Base-Base interactions energy: -177.602 where: short stacking energy: -66.837 Base-Backbone interact. energy: -0.105 local terms energy: -60.136103 where: bonds (distance) C4'-P energy: -3.532 bonds (distance) P-C4' energy: -13.748 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -10.755 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: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -204.818127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.818127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.818127 (E_RNA) where: Base-Base interactions energy: -147.059 where: short stacking energy: -66.690 Base-Backbone interact. energy: -0.089 local terms energy: -57.670060 where: bonds (distance) C4'-P energy: -11.917 bonds (distance) P-C4' energy: -11.546 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -3.602 tors. eta vs tors. theta energy: -14.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -98.000916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.000916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.000916 (E_RNA) where: Base-Base interactions energy: -57.361 where: short stacking energy: -26.702 Base-Backbone interact. energy: -0.682 local terms energy: -39.958601 where: bonds (distance) C4'-P energy: -8.621 bonds (distance) P-C4' energy: -14.817 flat angles C4'-P-C4' energy: -9.407 flat angles P-C4'-P energy: -8.628 tors. eta vs tors. theta energy: 1.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -78.385945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.385945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.385945 (E_RNA) where: Base-Base interactions energy: -38.199 where: short stacking energy: -26.756 Base-Backbone interact. energy: -0.276 local terms energy: -39.911280 where: bonds (distance) C4'-P energy: -11.142 bonds (distance) P-C4' energy: -12.709 flat angles C4'-P-C4' energy: -7.654 flat angles P-C4'-P energy: -4.102 tors. eta vs tors. theta energy: -4.304 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: 5 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -262.640544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.640544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.640544 (E_RNA) where: Base-Base interactions energy: -186.206 where: short stacking energy: -77.255 Base-Backbone interact. energy: -0.646 local terms energy: -75.788483 where: bonds (distance) C4'-P energy: -10.576 bonds (distance) P-C4' energy: -15.783 flat angles C4'-P-C4' energy: -16.685 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -23.153 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: 2, replica: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -273.921581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.921581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.921581 (E_RNA) where: Base-Base interactions energy: -198.158 where: short stacking energy: -79.707 Base-Backbone interact. energy: -0.064 local terms energy: -75.700258 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -17.412 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -21.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -254.618418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.618418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.618418 (E_RNA) where: Base-Base interactions energy: -182.061 where: short stacking energy: -72.368 Base-Backbone interact. energy: -0.116 local terms energy: -72.441460 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -13.357 flat angles C4'-P-C4' energy: -12.838 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -18.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -254.970517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.970517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.970517 (E_RNA) where: Base-Base interactions energy: -176.970 where: short stacking energy: -74.711 Base-Backbone interact. energy: -0.011 local terms energy: -77.989944 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -20.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -253.294862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.294862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.294862 (E_RNA) where: Base-Base interactions energy: -184.907 where: short stacking energy: -69.821 Base-Backbone interact. energy: -0.010 local terms energy: -68.377970 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -15.969 flat angles C4'-P-C4' energy: -13.244 flat angles P-C4'-P energy: -4.824 tors. eta vs tors. theta energy: -18.594 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: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -243.442593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.442593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.442593 (E_RNA) where: Base-Base interactions energy: -168.702 where: short stacking energy: -70.568 Base-Backbone interact. energy: -0.010 local terms energy: -74.730280 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -20.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -240.948578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.948578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.948578 (E_RNA) where: Base-Base interactions energy: -161.380 where: short stacking energy: -62.870 Base-Backbone interact. energy: -0.062 local terms energy: -79.507044 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -18.015 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -17.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -235.496001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.496001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.496001 (E_RNA) where: Base-Base interactions energy: -163.816 where: short stacking energy: -64.183 Base-Backbone interact. energy: -0.123 local terms energy: -71.557564 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -10.711 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -16.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -79.837434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.837434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.837434 (E_RNA) where: Base-Base interactions energy: -32.880 where: short stacking energy: -32.880 Base-Backbone interact. energy: -0.234 local terms energy: -46.723099 where: bonds (distance) C4'-P energy: -8.904 bonds (distance) P-C4' energy: -15.690 flat angles C4'-P-C4' energy: -12.003 flat angles P-C4'-P energy: -2.540 tors. eta vs tors. theta energy: -7.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -73.278259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.278259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.278259 (E_RNA) where: Base-Base interactions energy: -32.066 where: short stacking energy: -32.066 Base-Backbone interact. energy: -0.049 local terms energy: -41.163226 where: bonds (distance) C4'-P energy: -9.734 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -10.495 flat angles P-C4'-P energy: -5.933 tors. eta vs tors. theta energy: 1.168 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: 1, replica: 10 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -274.462429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.462429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.462429 (E_RNA) where: Base-Base interactions energy: -194.210 where: short stacking energy: -73.468 Base-Backbone interact. energy: -0.019 local terms energy: -80.232969 where: bonds (distance) C4'-P energy: -13.603 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -16.293 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -20.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -262.397480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.397480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.397480 (E_RNA) where: Base-Base interactions energy: -194.239 where: short stacking energy: -75.752 Base-Backbone interact. energy: -0.098 local terms energy: -68.061295 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -2.855 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: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -256.559099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.559099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.559099 (E_RNA) where: Base-Base interactions energy: -179.140 where: short stacking energy: -76.816 Base-Backbone interact. energy: -0.284 local terms energy: -77.135132 where: bonds (distance) C4'-P energy: -11.506 bonds (distance) P-C4' energy: -16.728 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -20.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -253.702066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.702066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.702066 (E_RNA) where: Base-Base interactions energy: -185.735 where: short stacking energy: -78.750 Base-Backbone interact. energy: -0.219 local terms energy: -67.748391 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -10.168 flat angles C4'-P-C4' energy: -14.460 flat angles P-C4'-P energy: -7.690 tors. eta vs tors. theta energy: -21.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -248.049620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.049620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.049620 (E_RNA) where: Base-Base interactions energy: -171.991 where: short stacking energy: -69.360 Base-Backbone interact. energy: -0.030 local terms energy: -76.029082 where: bonds (distance) C4'-P energy: -12.024 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -16.669 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -19.090 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: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -241.102660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.102660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.102660 (E_RNA) where: Base-Base interactions energy: -175.158 where: short stacking energy: -66.158 Base-Backbone interact. energy: -0.029 local terms energy: -65.915829 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -14.905 flat angles C4'-P-C4' energy: -12.513 flat angles P-C4'-P energy: -4.801 tors. eta vs tors. theta energy: -18.022 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: 9 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -241.200228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.200228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.200228 (E_RNA) where: Base-Base interactions energy: -167.723 where: short stacking energy: -64.989 Base-Backbone interact. energy: -0.217 local terms energy: -73.259582 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -10.764 tors. eta vs tors. theta energy: -18.741 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: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -238.142713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.142713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.142713 (E_RNA) where: Base-Base interactions energy: -170.432 where: short stacking energy: -68.831 Base-Backbone interact. energy: -0.010 local terms energy: -67.700313 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -14.715 flat angles C4'-P-C4' energy: -13.303 flat angles P-C4'-P energy: -6.908 tors. eta vs tors. theta energy: -17.269 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: 9, replica: 7 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -95.838185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.838185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.838185 (E_RNA) where: Base-Base interactions energy: -41.575 where: short stacking energy: -32.265 Base-Backbone interact. energy: -0.095 local terms energy: -54.167826 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -12.126 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -6.733 tors. eta vs tors. theta energy: -6.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -76.627616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.627616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.627616 (E_RNA) where: Base-Base interactions energy: -38.497 where: short stacking energy: -20.885 Base-Backbone interact. energy: -0.450 local terms energy: -37.680934 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -12.519 flat angles C4'-P-C4' energy: -10.150 flat angles P-C4'-P energy: -1.225 tors. eta vs tors. theta energy: 1.811 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: 10 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -265.343725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.343725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.343725 (E_RNA) where: Base-Base interactions energy: -190.254 where: short stacking energy: -75.023 Base-Backbone interact. energy: -0.014 local terms energy: -75.075269 where: bonds (distance) C4'-P energy: -14.971 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -16.161 flat angles P-C4'-P energy: -6.613 tors. eta vs tors. theta energy: -21.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -258.864778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.864778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.864778 (E_RNA) where: Base-Base interactions energy: -182.897 where: short stacking energy: -75.909 Base-Backbone interact. energy: -0.233 local terms energy: -75.735300 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -15.411 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -11.226 tors. eta vs tors. theta energy: -20.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -257.143059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.143059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.143059 (E_RNA) where: Base-Base interactions energy: -184.505 where: short stacking energy: -72.690 Base-Backbone interact. energy: -0.159 local terms energy: -72.478912 where: bonds (distance) C4'-P energy: -9.586 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -15.147 flat angles P-C4'-P energy: -9.453 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: 4, replica: 3 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -261.668955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.668955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.668955 (E_RNA) where: Base-Base interactions energy: -189.423 where: short stacking energy: -75.662 Base-Backbone interact. energy: -0.004 local terms energy: -72.241382 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -1.745 tors. eta vs tors. theta energy: -21.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -249.805183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.805183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.805183 (E_RNA) where: Base-Base interactions energy: -179.388 where: short stacking energy: -74.246 Base-Backbone interact. energy: -0.008 local terms energy: -70.408569 where: bonds (distance) C4'-P energy: -10.587 bonds (distance) P-C4' energy: -15.071 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -8.001 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: 6, replica: 9 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -252.279366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.279366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.279366 (E_RNA) where: Base-Base interactions energy: -176.381 where: short stacking energy: -72.073 Base-Backbone interact. energy: -0.042 local terms energy: -75.856602 where: bonds (distance) C4'-P energy: -12.385 bonds (distance) P-C4' energy: -12.810 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -21.208 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: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -230.933875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.933875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.933875 (E_RNA) where: Base-Base interactions energy: -165.362 where: short stacking energy: -60.421 Base-Backbone interact. energy: -0.047 local terms energy: -65.524115 where: bonds (distance) C4'-P energy: -14.065 bonds (distance) P-C4' energy: -9.780 flat angles C4'-P-C4' energy: -13.776 flat angles P-C4'-P energy: -9.706 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: 8, replica: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -235.296436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.296436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.296436 (E_RNA) where: Base-Base interactions energy: -165.157 where: short stacking energy: -66.886 Base-Backbone interact. energy: -0.068 local terms energy: -70.070909 where: bonds (distance) C4'-P energy: -13.291 bonds (distance) P-C4' energy: -13.565 flat angles C4'-P-C4' energy: -13.062 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -18.473 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: 7 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -98.393986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.393986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.393986 (E_RNA) where: Base-Base interactions energy: -48.695 where: short stacking energy: -48.695 Base-Backbone interact. energy: -0.076 local terms energy: -49.623034 where: bonds (distance) C4'-P energy: -11.226 bonds (distance) P-C4' energy: -10.331 flat angles C4'-P-C4' energy: -10.281 flat angles P-C4'-P energy: -9.834 tors. eta vs tors. theta energy: -7.951 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: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -70.850432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.850432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.850432 (E_RNA) where: Base-Base interactions energy: -27.977 where: short stacking energy: -23.368 Base-Backbone interact. energy: -0.113 local terms energy: -42.760342 where: bonds (distance) C4'-P energy: -7.562 bonds (distance) P-C4' energy: -13.070 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -2.858 tors. eta vs tors. theta energy: -5.426 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: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -266.516849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.516849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.516849 (E_RNA) where: Base-Base interactions energy: -190.226 where: short stacking energy: -73.214 Base-Backbone interact. energy: -0.047 local terms energy: -76.243468 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -14.991 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -20.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -252.093348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.093348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.093348 (E_RNA) where: Base-Base interactions energy: -170.295 where: short stacking energy: -75.730 Base-Backbone interact. energy: -0.054 local terms energy: -81.743990 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -15.520 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -23.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -267.224047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.224047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.224047 (E_RNA) where: Base-Base interactions energy: -187.643 where: short stacking energy: -73.813 Base-Backbone interact. energy: -0.031 local terms energy: -79.549961 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -16.297 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -21.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -253.798290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.798290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.798290 (E_RNA) where: Base-Base interactions energy: -178.402 where: short stacking energy: -72.580 Base-Backbone interact. energy: -0.084 local terms energy: -75.312154 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -13.696 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -19.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -244.543722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.543722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.543722 (E_RNA) where: Base-Base interactions energy: -169.131 where: short stacking energy: -69.732 Base-Backbone interact. energy: -0.062 local terms energy: -75.351205 where: bonds (distance) C4'-P energy: -12.794 bonds (distance) P-C4' energy: -14.233 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: -19.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -249.424344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.424344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.424344 (E_RNA) where: Base-Base interactions energy: -183.247 where: short stacking energy: -70.853 Base-Backbone interact. energy: -0.022 local terms energy: -66.154715 where: bonds (distance) C4'-P energy: -9.225 bonds (distance) P-C4' energy: -13.943 flat angles C4'-P-C4' energy: -12.963 flat angles P-C4'-P energy: -9.257 tors. eta vs tors. theta energy: -20.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -237.517864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.517864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.517864 (E_RNA) where: Base-Base interactions energy: -173.000 where: short stacking energy: -66.776 Base-Backbone interact. energy: -0.064 local terms energy: -64.453853 where: bonds (distance) C4'-P energy: -7.739 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -15.150 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -13.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -230.724427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.724427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.724427 (E_RNA) where: Base-Base interactions energy: -167.486 where: short stacking energy: -62.950 Base-Backbone interact. energy: -0.108 local terms energy: -63.131018 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -10.718 flat angles C4'-P-C4' energy: -14.550 flat angles P-C4'-P energy: -7.258 tors. eta vs tors. theta energy: -16.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -78.953916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.953916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.953916 (E_RNA) where: Base-Base interactions energy: -28.418 where: short stacking energy: -28.154 Base-Backbone interact. energy: 1.691 local terms energy: -52.227209 where: bonds (distance) C4'-P energy: -11.590 bonds (distance) P-C4' energy: -14.721 flat angles C4'-P-C4' energy: -8.728 flat angles P-C4'-P energy: -7.794 tors. eta vs tors. theta energy: -9.394 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: 10, replica: 7 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -77.053003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.053003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.053003 (E_RNA) where: Base-Base interactions energy: -26.779 where: short stacking energy: -26.457 Base-Backbone interact. energy: -0.208 local terms energy: -50.066281 where: bonds (distance) C4'-P energy: -8.432 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -13.810 flat angles P-C4'-P energy: -6.715 tors. eta vs tors. theta energy: -3.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -261.569003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.569003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.569003 (E_RNA) where: Base-Base interactions energy: -187.366 where: short stacking energy: -75.887 Base-Backbone interact. energy: -0.047 local terms energy: -74.155273 where: bonds (distance) C4'-P energy: -13.742 bonds (distance) P-C4' energy: -14.607 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -8.774 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: 2, replica: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -268.719634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.719634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.719634 (E_RNA) where: Base-Base interactions energy: -196.109 where: short stacking energy: -77.179 Base-Backbone interact. energy: -0.001 local terms energy: -72.609699 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -6.007 tors. eta vs tors. theta energy: -19.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -256.843128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.843128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.843128 (E_RNA) where: Base-Base interactions energy: -171.585 where: short stacking energy: -75.086 Base-Backbone interact. energy: -0.003 local terms energy: -85.255264 where: bonds (distance) C4'-P energy: -14.926 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -21.525 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: 9 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -252.838680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.838680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.838680 (E_RNA) where: Base-Base interactions energy: -174.644 where: short stacking energy: -69.675 Base-Backbone interact. energy: -0.072 local terms energy: -78.123055 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -14.498 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -20.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -259.143694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.143694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.143694 (E_RNA) where: Base-Base interactions energy: -185.581 where: short stacking energy: -76.699 Base-Backbone interact. energy: -0.207 local terms energy: -73.355535 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -11.234 flat angles C4'-P-C4' energy: -14.516 flat angles P-C4'-P energy: -10.404 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: 6, replica: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -241.168087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.168087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.168087 (E_RNA) where: Base-Base interactions energy: -179.503 where: short stacking energy: -68.558 Base-Backbone interact. energy: -0.045 local terms energy: -61.620007 where: bonds (distance) C4'-P energy: -15.180 bonds (distance) P-C4' energy: -7.680 flat angles C4'-P-C4' energy: -10.696 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -16.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -239.229879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.229879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.229879 (E_RNA) where: Base-Base interactions energy: -165.844 where: short stacking energy: -70.700 Base-Backbone interact. energy: -0.010 local terms energy: -73.375647 where: bonds (distance) C4'-P energy: -13.729 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -14.601 flat angles P-C4'-P energy: -8.747 tors. eta vs tors. theta energy: -21.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -237.692930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.692930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.692930 (E_RNA) where: Base-Base interactions energy: -170.324 where: short stacking energy: -74.858 Base-Backbone interact. energy: 1.470 local terms energy: -68.838877 where: bonds (distance) C4'-P energy: -10.762 bonds (distance) P-C4' energy: -14.630 flat angles C4'-P-C4' energy: -10.638 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -20.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -84.697655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.697655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.697655 (E_RNA) where: Base-Base interactions energy: -40.883 where: short stacking energy: -29.602 Base-Backbone interact. energy: -0.152 local terms energy: -43.662848 where: bonds (distance) C4'-P energy: -11.718 bonds (distance) P-C4' energy: -12.482 flat angles C4'-P-C4' energy: -9.518 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: 0.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -80.198390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.198390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.198390 (E_RNA) where: Base-Base interactions energy: -31.696 where: short stacking energy: -22.612 Base-Backbone interact. energy: 0.565 local terms energy: -49.066841 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -13.518 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -7.199 tors. eta vs tors. theta energy: 0.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -267.809827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.809827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.809827 (E_RNA) where: Base-Base interactions energy: -192.251 where: short stacking energy: -76.522 Base-Backbone interact. energy: -0.050 local terms energy: -75.509014 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -15.332 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -6.830 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: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -262.854702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.854702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.854702 (E_RNA) where: Base-Base interactions energy: -186.691 where: short stacking energy: -74.438 Base-Backbone interact. energy: -0.001 local terms energy: -76.163170 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -15.595 flat angles C4'-P-C4' energy: -15.450 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -19.330 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: 9 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -257.784476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.784476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.784476 (E_RNA) where: Base-Base interactions energy: -190.368 where: short stacking energy: -78.645 Base-Backbone interact. energy: -0.156 local terms energy: -67.260771 where: bonds (distance) C4'-P energy: -13.019 bonds (distance) P-C4' energy: -14.351 flat angles C4'-P-C4' energy: -11.680 flat angles P-C4'-P energy: -7.004 tors. eta vs tors. theta energy: -21.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -247.493559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.493559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.493559 (E_RNA) where: Base-Base interactions energy: -175.228 where: short stacking energy: -67.809 Base-Backbone interact. energy: -0.050 local terms energy: -72.215816 where: bonds (distance) C4'-P energy: -11.913 bonds (distance) P-C4' energy: -16.148 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -18.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -245.888008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.888008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.888008 (E_RNA) where: Base-Base interactions energy: -179.670 where: short stacking energy: -71.134 Base-Backbone interact. energy: -0.111 local terms energy: -66.106851 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -12.197 flat angles C4'-P-C4' energy: -12.343 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -17.258 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: 6, replica: 6 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -250.047554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.047554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.047554 (E_RNA) where: Base-Base interactions energy: -179.186 where: short stacking energy: -63.833 Base-Backbone interact. energy: -0.083 local terms energy: -70.778045 where: bonds (distance) C4'-P energy: -12.174 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -13.319 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -17.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -237.125097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.125097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.125097 (E_RNA) where: Base-Base interactions energy: -163.038 where: short stacking energy: -66.606 Base-Backbone interact. energy: -0.001 local terms energy: -74.086339 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -4.312 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: 8, replica: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -228.474024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.474024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.474024 (E_RNA) where: Base-Base interactions energy: -157.048 where: short stacking energy: -62.479 Base-Backbone interact. energy: -0.176 local terms energy: -71.250199 where: bonds (distance) C4'-P energy: -14.380 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -14.888 flat angles P-C4'-P energy: -8.246 tors. eta vs tors. theta energy: -19.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -80.005519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.005519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.005519 (E_RNA) where: Base-Base interactions energy: -34.518 where: short stacking energy: -24.531 Base-Backbone interact. energy: -0.571 local terms energy: -44.915572 where: bonds (distance) C4'-P energy: -7.632 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -10.648 flat angles P-C4'-P energy: -10.701 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: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -85.417209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.417209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.417209 (E_RNA) where: Base-Base interactions energy: -44.902 where: short stacking energy: -30.118 Base-Backbone interact. energy: -0.444 local terms energy: -40.071232 where: bonds (distance) C4'-P energy: -10.240 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -10.326 flat angles P-C4'-P energy: -6.855 tors. eta vs tors. theta energy: 2.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -276.050775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.050775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.050775 (E_RNA) where: Base-Base interactions energy: -200.614 where: short stacking energy: -83.409 Base-Backbone interact. energy: -0.320 local terms energy: -75.116729 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -13.359 flat angles C4'-P-C4' energy: -17.311 flat angles P-C4'-P energy: -6.042 tors. eta vs tors. theta energy: -22.038 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: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -256.352270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.352270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.352270 (E_RNA) where: Base-Base interactions energy: -181.989 where: short stacking energy: -74.453 Base-Backbone interact. energy: -0.192 local terms energy: -74.171339 where: bonds (distance) C4'-P energy: -12.575 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -8.850 tors. eta vs tors. theta energy: -22.161 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: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -257.766800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.766800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.766800 (E_RNA) where: Base-Base interactions energy: -179.748 where: short stacking energy: -71.991 Base-Backbone interact. energy: -0.115 local terms energy: -77.903954 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -12.179 flat angles C4'-P-C4' energy: -17.047 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -21.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -264.084719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.084719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.084719 (E_RNA) where: Base-Base interactions energy: -198.522 where: short stacking energy: -69.829 Base-Backbone interact. energy: -0.049 local terms energy: -65.513364 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -13.134 flat angles C4'-P-C4' energy: -16.269 flat angles P-C4'-P energy: -3.711 tors. eta vs tors. theta energy: -17.101 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: 2 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -248.843654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.843654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.843654 (E_RNA) where: Base-Base interactions energy: -175.125 where: short stacking energy: -75.219 Base-Backbone interact. energy: -0.002 local terms energy: -73.717175 where: bonds (distance) C4'-P energy: -10.307 bonds (distance) P-C4' energy: -13.078 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -22.068 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: 4 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -241.739308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.739308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.739308 (E_RNA) where: Base-Base interactions energy: -166.800 where: short stacking energy: -68.547 Base-Backbone interact. energy: -0.097 local terms energy: -74.842216 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -14.553 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: -19.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -230.129779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.129779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.129779 (E_RNA) where: Base-Base interactions energy: -164.723 where: short stacking energy: -52.755 Base-Backbone interact. energy: -0.137 local terms energy: -65.269008 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -11.342 flat angles C4'-P-C4' energy: -18.486 flat angles P-C4'-P energy: -8.616 tors. eta vs tors. theta energy: -14.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -239.747304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.747304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.747304 (E_RNA) where: Base-Base interactions energy: -165.632 where: short stacking energy: -60.148 Base-Backbone interact. energy: -0.325 local terms energy: -73.790432 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -13.226 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -19.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -76.334093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.334093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.334093 (E_RNA) where: Base-Base interactions energy: -32.872 where: short stacking energy: -32.872 Base-Backbone interact. energy: -0.187 local terms energy: -43.274875 where: bonds (distance) C4'-P energy: -10.331 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -13.217 flat angles P-C4'-P energy: -4.059 tors. eta vs tors. theta energy: -0.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -86.275602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.275602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.275602 (E_RNA) where: Base-Base interactions energy: -53.616 where: short stacking energy: -19.227 Base-Backbone interact. energy: -0.016 local terms energy: -32.643320 where: bonds (distance) C4'-P energy: -12.106 bonds (distance) P-C4' energy: -11.059 flat angles C4'-P-C4' energy: -11.485 flat angles P-C4'-P energy: -4.616 tors. eta vs tors. theta energy: 6.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -262.642987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.642987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.642987 (E_RNA) where: Base-Base interactions energy: -192.164 where: short stacking energy: -78.781 Base-Backbone interact. energy: -0.012 local terms energy: -70.467028 where: bonds (distance) C4'-P energy: -11.776 bonds (distance) P-C4' energy: -14.631 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -7.095 tors. eta vs tors. theta energy: -19.016 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: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -261.003902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.003902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.003902 (E_RNA) where: Base-Base interactions energy: -181.834 where: short stacking energy: -72.774 Base-Backbone interact. energy: -0.347 local terms energy: -78.822386 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -14.939 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -21.876 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: 5 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -250.842028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.842028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.842028 (E_RNA) where: Base-Base interactions energy: -174.645 where: short stacking energy: -67.148 Base-Backbone interact. energy: -0.032 local terms energy: -76.165033 where: bonds (distance) C4'-P energy: -12.117 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -20.486 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: 276 Temperature: 1.050000 Total energy: -254.617834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.617834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.617834 (E_RNA) where: Base-Base interactions energy: -176.337 where: short stacking energy: -74.400 Base-Backbone interact. energy: -0.000 local terms energy: -78.281120 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -12.990 flat angles C4'-P-C4' energy: -18.264 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -20.001 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: 5, replica: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -251.823188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.823188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.823188 (E_RNA) where: Base-Base interactions energy: -174.889 where: short stacking energy: -74.570 Base-Backbone interact. energy: -0.003 local terms energy: -76.930461 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -20.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -240.856265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.856265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.856265 (E_RNA) where: Base-Base interactions energy: -169.532 where: short stacking energy: -70.226 Base-Backbone interact. energy: -0.390 local terms energy: -70.934233 where: bonds (distance) C4'-P energy: -10.559 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -7.212 tors. eta vs tors. theta energy: -20.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -240.876495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.876495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.876495 (E_RNA) where: Base-Base interactions energy: -171.002 where: short stacking energy: -59.902 Base-Backbone interact. energy: -0.318 local terms energy: -69.556783 where: bonds (distance) C4'-P energy: -11.850 bonds (distance) P-C4' energy: -14.797 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -17.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -230.708342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.708342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.708342 (E_RNA) where: Base-Base interactions energy: -164.537 where: short stacking energy: -63.672 Base-Backbone interact. energy: 0.154 local terms energy: -66.325804 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -10.471 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -16.766 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: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -134.494257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.494257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.494257 (E_RNA) where: Base-Base interactions energy: -75.530 where: short stacking energy: -44.160 Base-Backbone interact. energy: -0.062 local terms energy: -58.902322 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -14.461 flat angles C4'-P-C4' energy: -11.105 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -9.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -80.007782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.007782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.007782 (E_RNA) where: Base-Base interactions energy: -30.350 where: short stacking energy: -22.669 Base-Backbone interact. energy: -0.203 local terms energy: -49.454700 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -14.167 flat angles C4'-P-C4' energy: -9.589 flat angles P-C4'-P energy: -8.972 tors. eta vs tors. theta energy: -3.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -264.505072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.505072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.505072 (E_RNA) where: Base-Base interactions energy: -181.952 where: short stacking energy: -73.914 Base-Backbone interact. energy: -0.006 local terms energy: -82.546640 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -17.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -255.804386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.804386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.804386 (E_RNA) where: Base-Base interactions energy: -178.323 where: short stacking energy: -69.014 Base-Backbone interact. energy: -0.067 local terms energy: -77.414817 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -16.916 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -7.662 tors. eta vs tors. theta energy: -20.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -253.893883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.893883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.893883 (E_RNA) where: Base-Base interactions energy: -176.898 where: short stacking energy: -72.312 Base-Backbone interact. energy: -0.025 local terms energy: -76.970944 where: bonds (distance) C4'-P energy: -15.975 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -15.591 flat angles P-C4'-P energy: -8.939 tors. eta vs tors. theta energy: -20.505 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: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -249.562809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.562809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.562809 (E_RNA) where: Base-Base interactions energy: -177.404 where: short stacking energy: -68.818 Base-Backbone interact. energy: -0.012 local terms energy: -72.147658 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -11.000 flat angles C4'-P-C4' energy: -14.136 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -19.326 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: 3 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -242.678365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.678365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.678365 (E_RNA) where: Base-Base interactions energy: -173.207 where: short stacking energy: -72.730 Base-Backbone interact. energy: -0.003 local terms energy: -69.468331 where: bonds (distance) C4'-P energy: -12.470 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -4.269 tors. eta vs tors. theta energy: -22.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -240.705681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.705681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.705681 (E_RNA) where: Base-Base interactions energy: -177.422 where: short stacking energy: -57.135 Base-Backbone interact. energy: -0.363 local terms energy: -62.920389 where: bonds (distance) C4'-P energy: -13.762 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -6.176 tors. eta vs tors. theta energy: -13.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -247.304482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.304482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.304482 (E_RNA) where: Base-Base interactions energy: -173.698 where: short stacking energy: -73.815 Base-Backbone interact. energy: -0.002 local terms energy: -73.604884 where: bonds (distance) C4'-P energy: -11.963 bonds (distance) P-C4' energy: -14.789 flat angles C4'-P-C4' energy: -13.945 flat angles P-C4'-P energy: -11.160 tors. eta vs tors. theta energy: -21.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -237.519197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.519197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.519197 (E_RNA) where: Base-Base interactions energy: -167.104 where: short stacking energy: -57.452 Base-Backbone interact. energy: -0.085 local terms energy: -70.331018 where: bonds (distance) C4'-P energy: -15.150 bonds (distance) P-C4' energy: -13.979 flat angles C4'-P-C4' energy: -14.036 flat angles P-C4'-P energy: -11.370 tors. eta vs tors. theta energy: -15.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -86.325673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.325673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.325673 (E_RNA) where: Base-Base interactions energy: -32.875 where: short stacking energy: -26.427 Base-Backbone interact. energy: -0.323 local terms energy: -53.128348 where: bonds (distance) C4'-P energy: -13.083 bonds (distance) P-C4' energy: -8.675 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -5.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -89.563905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.563905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.563905 (E_RNA) where: Base-Base interactions energy: -41.467 where: short stacking energy: -31.839 Base-Backbone interact. energy: -0.010 local terms energy: -48.087419 where: bonds (distance) C4'-P energy: -11.751 bonds (distance) P-C4' energy: -14.534 flat angles C4'-P-C4' energy: -11.771 flat angles P-C4'-P energy: -7.265 tors. eta vs tors. theta energy: -2.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -263.361806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.361806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.361806 (E_RNA) where: Base-Base interactions energy: -182.546 where: short stacking energy: -74.344 Base-Backbone interact. energy: -0.125 local terms energy: -80.691021 where: bonds (distance) C4'-P energy: -11.184 bonds (distance) P-C4' energy: -16.816 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -21.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -266.234391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.234391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.234391 (E_RNA) where: Base-Base interactions energy: -196.036 where: short stacking energy: -69.964 Base-Backbone interact. energy: -0.004 local terms energy: -70.194074 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -3.182 tors. eta vs tors. theta energy: -18.351 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: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -250.790476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.790476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.790476 (E_RNA) where: Base-Base interactions energy: -177.422 where: short stacking energy: -76.595 Base-Backbone interact. energy: -0.067 local terms energy: -73.302187 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -13.121 flat angles C4'-P-C4' energy: -13.510 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -18.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -263.946534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.946534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.946534 (E_RNA) where: Base-Base interactions energy: -185.219 where: short stacking energy: -74.669 Base-Backbone interact. energy: -0.083 local terms energy: -78.644899 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -14.365 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -20.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -252.831039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.831039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.831039 (E_RNA) where: Base-Base interactions energy: -178.892 where: short stacking energy: -69.247 Base-Backbone interact. energy: -0.090 local terms energy: -73.848410 where: bonds (distance) C4'-P energy: -12.820 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -9.986 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -20.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -242.917011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.917011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.917011 (E_RNA) where: Base-Base interactions energy: -177.651 where: short stacking energy: -65.033 Base-Backbone interact. energy: -0.142 local terms energy: -65.123830 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -15.625 flat angles C4'-P-C4' energy: -15.133 flat angles P-C4'-P energy: -7.122 tors. eta vs tors. theta energy: -13.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -248.773266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.773266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.773266 (E_RNA) where: Base-Base interactions energy: -177.908 where: short stacking energy: -77.706 Base-Backbone interact. energy: -0.004 local terms energy: -70.861640 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -9.962 flat angles C4'-P-C4' energy: -16.067 flat angles P-C4'-P energy: -7.679 tors. eta vs tors. theta energy: -20.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -238.145738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.145738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.145738 (E_RNA) where: Base-Base interactions energy: -171.855 where: short stacking energy: -65.086 Base-Backbone interact. energy: -0.055 local terms energy: -66.235990 where: bonds (distance) C4'-P energy: -9.893 bonds (distance) P-C4' energy: -12.601 flat angles C4'-P-C4' energy: -15.519 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -18.434 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: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -90.513189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.513189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.513189 (E_RNA) where: Base-Base interactions energy: -44.784 where: short stacking energy: -30.874 Base-Backbone interact. energy: 0.203 local terms energy: -45.931759 where: bonds (distance) C4'-P energy: -11.172 bonds (distance) P-C4' energy: -13.001 flat angles C4'-P-C4' energy: -9.786 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -2.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -81.630423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.630423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.630423 (E_RNA) where: Base-Base interactions energy: -33.083 where: short stacking energy: -33.183 Base-Backbone interact. energy: 0.140 local terms energy: -48.688187 where: bonds (distance) C4'-P energy: -10.835 bonds (distance) P-C4' energy: -11.325 flat angles C4'-P-C4' energy: -13.397 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -2.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -262.034538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.034538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.034538 (E_RNA) where: Base-Base interactions energy: -186.438 where: short stacking energy: -70.645 Base-Backbone interact. energy: -0.018 local terms energy: -75.578772 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -14.023 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -20.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -257.568874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.568874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.568874 (E_RNA) where: Base-Base interactions energy: -179.762 where: short stacking energy: -73.070 Base-Backbone interact. energy: -0.340 local terms energy: -77.467564 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -16.459 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -17.968 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: 9 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -254.490779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.490779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.490779 (E_RNA) where: Base-Base interactions energy: -182.291 where: short stacking energy: -66.207 Base-Backbone interact. energy: -0.214 local terms energy: -71.985724 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -14.629 flat angles P-C4'-P energy: -9.618 tors. eta vs tors. theta energy: -16.503 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: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -253.114112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.114112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.114112 (E_RNA) where: Base-Base interactions energy: -173.396 where: short stacking energy: -69.483 Base-Backbone interact. energy: -0.017 local terms energy: -79.701112 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -15.567 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -10.672 tors. eta vs tors. theta energy: -21.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -249.810390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.810390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.810390 (E_RNA) where: Base-Base interactions energy: -183.453 where: short stacking energy: -71.733 Base-Backbone interact. energy: -0.036 local terms energy: -66.320820 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -12.123 flat angles C4'-P-C4' energy: -11.476 flat angles P-C4'-P energy: -9.799 tors. eta vs tors. theta energy: -18.046 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: 6, replica: 6 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -242.505541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.505541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.505541 (E_RNA) where: Base-Base interactions energy: -165.050 where: short stacking energy: -61.331 Base-Backbone interact. energy: -0.007 local terms energy: -77.448754 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -13.202 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -13.115 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: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -238.066766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.066766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.066766 (E_RNA) where: Base-Base interactions energy: -170.661 where: short stacking energy: -62.108 Base-Backbone interact. energy: -0.091 local terms energy: -67.314311 where: bonds (distance) C4'-P energy: -14.853 bonds (distance) P-C4' energy: -14.759 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -9.631 tors. eta vs tors. theta energy: -14.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -236.458048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.458048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.458048 (E_RNA) where: Base-Base interactions energy: -172.323 where: short stacking energy: -70.234 Base-Backbone interact. energy: -0.029 local terms energy: -64.105608 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -2.938 flat angles C4'-P-C4' energy: -16.037 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -19.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -84.002722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.002722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.002722 (E_RNA) where: Base-Base interactions energy: -43.295 where: short stacking energy: -27.712 Base-Backbone interact. energy: -0.161 local terms energy: -40.547112 where: bonds (distance) C4'-P energy: -9.955 bonds (distance) P-C4' energy: -14.874 flat angles C4'-P-C4' energy: -9.398 flat angles P-C4'-P energy: -7.111 tors. eta vs tors. theta energy: 0.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -72.183671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.183671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.183671 (E_RNA) where: Base-Base interactions energy: -23.154 where: short stacking energy: -22.408 Base-Backbone interact. energy: -0.192 local terms energy: -48.837193 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -11.874 flat angles C4'-P-C4' energy: -14.201 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: -2.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -262.780813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.780813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.780813 (E_RNA) where: Base-Base interactions energy: -182.842 where: short stacking energy: -71.422 Base-Backbone interact. energy: -0.083 local terms energy: -79.855887 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -14.152 flat angles C4'-P-C4' energy: -16.414 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -19.799 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: 4 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -263.553114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.553114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.553114 (E_RNA) where: Base-Base interactions energy: -197.202 where: short stacking energy: -65.259 Base-Backbone interact. energy: -0.126 local terms energy: -66.224751 where: bonds (distance) C4'-P energy: -12.787 bonds (distance) P-C4' energy: -14.188 flat angles C4'-P-C4' energy: -16.020 flat angles P-C4'-P energy: -5.385 tors. eta vs tors. theta energy: -17.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -257.871997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.871997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.871997 (E_RNA) where: Base-Base interactions energy: -173.726 where: short stacking energy: -70.913 Base-Backbone interact. energy: -0.321 local terms energy: -83.825744 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -12.130 tors. eta vs tors. theta energy: -21.356 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: 4, replica: 9 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -268.625746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.625746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.625746 (E_RNA) where: Base-Base interactions energy: -191.438 where: short stacking energy: -73.422 Base-Backbone interact. energy: -0.165 local terms energy: -77.023317 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -14.228 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -6.840 tors. eta vs tors. theta energy: -22.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -227.826736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.826736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.826736 (E_RNA) where: Base-Base interactions energy: -158.507 where: short stacking energy: -65.765 Base-Backbone interact. energy: -0.075 local terms energy: -69.245230 where: bonds (distance) C4'-P energy: -14.061 bonds (distance) P-C4' energy: -13.949 flat angles C4'-P-C4' energy: -14.793 flat angles P-C4'-P energy: -9.476 tors. eta vs tors. theta energy: -16.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -234.345749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.345749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.345749 (E_RNA) where: Base-Base interactions energy: -173.965 where: short stacking energy: -60.771 Base-Backbone interact. energy: -0.185 local terms energy: -60.196446 where: bonds (distance) C4'-P energy: -8.695 bonds (distance) P-C4' energy: -12.844 flat angles C4'-P-C4' energy: -13.576 flat angles P-C4'-P energy: -11.653 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: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -233.437835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.437835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.437835 (E_RNA) where: Base-Base interactions energy: -165.550 where: short stacking energy: -63.226 Base-Backbone interact. energy: -0.285 local terms energy: -67.602260 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -15.535 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -13.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -216.801532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.801532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.801532 (E_RNA) where: Base-Base interactions energy: -148.147 where: short stacking energy: -58.847 Base-Backbone interact. energy: -0.020 local terms energy: -68.634416 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -12.318 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -11.770 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: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -108.311988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.311988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.311988 (E_RNA) where: Base-Base interactions energy: -56.895 where: short stacking energy: -32.471 Base-Backbone interact. energy: -0.565 local terms energy: -50.851871 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -13.420 flat angles P-C4'-P energy: -5.408 tors. eta vs tors. theta energy: -3.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -80.261541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.261541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.261541 (E_RNA) where: Base-Base interactions energy: -39.367 where: short stacking energy: -24.805 Base-Backbone interact. energy: -0.047 local terms energy: -40.848013 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -13.267 flat angles C4'-P-C4' energy: -8.197 flat angles P-C4'-P energy: -6.691 tors. eta vs tors. theta energy: 0.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -261.886718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.886718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.886718 (E_RNA) where: Base-Base interactions energy: -181.879 where: short stacking energy: -72.134 Base-Backbone interact. energy: -0.085 local terms energy: -79.923167 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -8.216 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: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -262.831401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.831401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.831401 (E_RNA) where: Base-Base interactions energy: -179.914 where: short stacking energy: -78.579 Base-Backbone interact. energy: -0.787 local terms energy: -82.130578 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -11.779 tors. eta vs tors. theta energy: -19.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -270.941368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.941368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.941368 (E_RNA) where: Base-Base interactions energy: -203.151 where: short stacking energy: -73.794 Base-Backbone interact. energy: -0.128 local terms energy: -67.662342 where: bonds (distance) C4'-P energy: -13.336 bonds (distance) P-C4' energy: -15.249 flat angles C4'-P-C4' energy: -15.064 flat angles P-C4'-P energy: -6.190 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: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -261.009731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.009731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.009731 (E_RNA) where: Base-Base interactions energy: -191.180 where: short stacking energy: -76.217 Base-Backbone interact. energy: -0.005 local terms energy: -69.824733 where: bonds (distance) C4'-P energy: -11.732 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -4.931 tors. eta vs tors. theta energy: -22.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -225.536571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.536571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.536571 (E_RNA) where: Base-Base interactions energy: -153.166 where: short stacking energy: -68.000 Base-Backbone interact. energy: -0.007 local terms energy: -72.364339 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -15.350 flat angles C4'-P-C4' energy: -12.957 flat angles P-C4'-P energy: -10.388 tors. eta vs tors. theta energy: -18.104 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: 1 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -237.535033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.535033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.535033 (E_RNA) where: Base-Base interactions energy: -179.518 where: short stacking energy: -65.200 Base-Backbone interact. energy: -0.095 local terms energy: -57.922076 where: bonds (distance) C4'-P energy: -8.237 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -12.715 flat angles P-C4'-P energy: -4.059 tors. eta vs tors. theta energy: -16.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -241.899761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.899761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.899761 (E_RNA) where: Base-Base interactions energy: -168.505 where: short stacking energy: -61.442 Base-Backbone interact. energy: -0.061 local terms energy: -73.334104 where: bonds (distance) C4'-P energy: -16.256 bonds (distance) P-C4' energy: -17.636 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -9.168 tors. eta vs tors. theta energy: -14.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -238.646543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.646543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.646543 (E_RNA) where: Base-Base interactions energy: -170.353 where: short stacking energy: -69.777 Base-Backbone interact. energy: -0.109 local terms energy: -68.183935 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -12.788 flat angles C4'-P-C4' energy: -12.343 flat angles P-C4'-P energy: -10.914 tors. eta vs tors. theta energy: -18.144 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: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -88.508284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.508284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.508284 (E_RNA) where: Base-Base interactions energy: -38.117 where: short stacking energy: -24.288 Base-Backbone interact. energy: -0.188 local terms energy: -50.203524 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -10.777 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: 1.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -81.354546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.354546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.354546 (E_RNA) where: Base-Base interactions energy: -34.577 where: short stacking energy: -27.692 Base-Backbone interact. energy: -0.387 local terms energy: -46.390721 where: bonds (distance) C4'-P energy: -11.337 bonds (distance) P-C4' energy: -9.465 flat angles C4'-P-C4' energy: -11.916 flat angles P-C4'-P energy: -10.995 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: 1, replica: 5 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -262.629348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.629348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.629348 (E_RNA) where: Base-Base interactions energy: -183.541 where: short stacking energy: -75.381 Base-Backbone interact. energy: -0.075 local terms energy: -79.013359 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -15.063 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -19.621 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: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -263.048014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.048014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.048014 (E_RNA) where: Base-Base interactions energy: -184.599 where: short stacking energy: -72.459 Base-Backbone interact. energy: -0.027 local terms energy: -78.421348 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -16.340 flat angles P-C4'-P energy: -10.721 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: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -260.351411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.351411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.351411 (E_RNA) where: Base-Base interactions energy: -185.797 where: short stacking energy: -68.761 Base-Backbone interact. energy: -0.025 local terms energy: -74.529015 where: bonds (distance) C4'-P energy: -14.698 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -14.013 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: -23.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -261.833698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.833698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.833698 (E_RNA) where: Base-Base interactions energy: -187.104 where: short stacking energy: -64.489 Base-Backbone interact. energy: -0.119 local terms energy: -74.611163 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -7.604 tors. eta vs tors. theta energy: -19.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -247.135011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.135011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.135011 (E_RNA) where: Base-Base interactions energy: -182.580 where: short stacking energy: -68.493 Base-Backbone interact. energy: -0.163 local terms energy: -64.391349 where: bonds (distance) C4'-P energy: -12.864 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -11.151 flat angles P-C4'-P energy: -7.498 tors. eta vs tors. theta energy: -17.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -213.971294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.971294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.971294 (E_RNA) where: Base-Base interactions energy: -147.010 where: short stacking energy: -55.319 Base-Backbone interact. energy: -0.182 local terms energy: -66.779494 where: bonds (distance) C4'-P energy: -14.483 bonds (distance) P-C4' energy: -15.671 flat angles C4'-P-C4' energy: -13.576 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -13.492 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: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -236.127022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.127022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.127022 (E_RNA) where: Base-Base interactions energy: -161.773 where: short stacking energy: -65.974 Base-Backbone interact. energy: 0.048 local terms energy: -74.402507 where: bonds (distance) C4'-P energy: -15.353 bonds (distance) P-C4' energy: -17.059 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -8.405 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: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -227.334446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.334446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.334446 (E_RNA) where: Base-Base interactions energy: -161.467 where: short stacking energy: -59.370 Base-Backbone interact. energy: 0.102 local terms energy: -65.968857 where: bonds (distance) C4'-P energy: -8.108 bonds (distance) P-C4' energy: -16.866 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -16.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -99.918409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.918409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.918409 (E_RNA) where: Base-Base interactions energy: -49.699 where: short stacking energy: -37.396 Base-Backbone interact. energy: -0.119 local terms energy: -50.100116 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -13.231 flat angles C4'-P-C4' energy: -13.559 flat angles P-C4'-P energy: -5.366 tors. eta vs tors. theta energy: -4.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -73.495221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.495221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.495221 (E_RNA) where: Base-Base interactions energy: -23.071 where: short stacking energy: -6.375 Base-Backbone interact. energy: 0.137 local terms energy: -50.561793 where: bonds (distance) C4'-P energy: -11.982 bonds (distance) P-C4' energy: -12.853 flat angles C4'-P-C4' energy: -15.647 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: 0.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -261.763779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.763779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.763779 (E_RNA) where: Base-Base interactions energy: -192.051 where: short stacking energy: -72.950 Base-Backbone interact. energy: -0.022 local terms energy: -69.690905 where: bonds (distance) C4'-P energy: -10.942 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -16.138 flat angles P-C4'-P energy: -8.298 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: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -258.729084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.729084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.729084 (E_RNA) where: Base-Base interactions energy: -184.128 where: short stacking energy: -62.813 Base-Backbone interact. energy: -0.186 local terms energy: -74.415051 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -18.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -257.593874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.593874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.593874 (E_RNA) where: Base-Base interactions energy: -189.937 where: short stacking energy: -79.368 Base-Backbone interact. energy: -0.001 local terms energy: -67.656055 where: bonds (distance) C4'-P energy: -9.205 bonds (distance) P-C4' energy: -12.443 flat angles C4'-P-C4' energy: -15.697 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -20.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -258.916578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.916578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.916578 (E_RNA) where: Base-Base interactions energy: -193.267 where: short stacking energy: -66.464 Base-Backbone interact. energy: -0.153 local terms energy: -65.496791 where: bonds (distance) C4'-P energy: -11.896 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -15.005 flat angles P-C4'-P energy: -7.368 tors. eta vs tors. theta energy: -16.658 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: 1 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -246.192228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.192228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.192228 (E_RNA) where: Base-Base interactions energy: -178.647 where: short stacking energy: -66.445 Base-Backbone interact. energy: -0.094 local terms energy: -67.451602 where: bonds (distance) C4'-P energy: -14.673 bonds (distance) P-C4' energy: -12.973 flat angles C4'-P-C4' energy: -15.852 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -11.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -245.586082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.586082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.586082 (E_RNA) where: Base-Base interactions energy: -175.959 where: short stacking energy: -71.983 Base-Backbone interact. energy: 0.385 local terms energy: -70.012483 where: bonds (distance) C4'-P energy: -10.984 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -10.954 flat angles P-C4'-P energy: -11.264 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: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -211.545040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.545040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.545040 (E_RNA) where: Base-Base interactions energy: -149.667 where: short stacking energy: -57.782 Base-Backbone interact. energy: -0.034 local terms energy: -61.843929 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -14.016 flat angles P-C4'-P energy: -5.309 tors. eta vs tors. theta energy: -14.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -224.335447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.335447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.335447 (E_RNA) where: Base-Base interactions energy: -158.718 where: short stacking energy: -63.509 Base-Backbone interact. energy: -0.002 local terms energy: -65.615961 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -14.043 flat angles C4'-P-C4' energy: -9.843 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -19.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -78.156605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.156605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.156605 (E_RNA) where: Base-Base interactions energy: -32.125 where: short stacking energy: -29.262 Base-Backbone interact. energy: -0.120 local terms energy: -45.911415 where: bonds (distance) C4'-P energy: -9.401 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -10.604 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: 1.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -90.789124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.789124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.789124 (E_RNA) where: Base-Base interactions energy: -34.523 where: short stacking energy: -31.564 Base-Backbone interact. energy: -0.251 local terms energy: -56.016060 where: bonds (distance) C4'-P energy: -10.040 bonds (distance) P-C4' energy: -14.434 flat angles C4'-P-C4' energy: -13.511 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -8.712 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: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -257.793442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.793442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.793442 (E_RNA) where: Base-Base interactions energy: -190.177 where: short stacking energy: -72.111 Base-Backbone interact. energy: -0.111 local terms energy: -67.505228 where: bonds (distance) C4'-P energy: -10.767 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -9.905 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: 2, replica: 5 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -255.802536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.802536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.802536 (E_RNA) where: Base-Base interactions energy: -182.828 where: short stacking energy: -69.628 Base-Backbone interact. energy: 0.257 local terms energy: -73.231784 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -7.213 tors. eta vs tors. theta energy: -19.352 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: 284 Temperature: 1.000000 Total energy: -258.885099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.885099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.885099 (E_RNA) where: Base-Base interactions energy: -184.397 where: short stacking energy: -76.621 Base-Backbone interact. energy: -0.107 local terms energy: -74.380488 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -19.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -256.162981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.162981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.162981 (E_RNA) where: Base-Base interactions energy: -180.631 where: short stacking energy: -73.068 Base-Backbone interact. energy: -0.003 local terms energy: -75.528868 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -6.198 tors. eta vs tors. theta energy: -20.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -245.626734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.626734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.626734 (E_RNA) where: Base-Base interactions energy: -182.137 where: short stacking energy: -65.884 Base-Backbone interact. energy: -0.010 local terms energy: -63.478989 where: bonds (distance) C4'-P energy: -13.230 bonds (distance) P-C4' energy: -11.514 flat angles C4'-P-C4' energy: -14.354 flat angles P-C4'-P energy: -6.917 tors. eta vs tors. theta energy: -17.464 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: 284 Temperature: 1.150000 Total energy: -248.333744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.333744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.333744 (E_RNA) where: Base-Base interactions energy: -180.163 where: short stacking energy: -75.163 Base-Backbone interact. energy: -0.146 local terms energy: -68.025148 where: bonds (distance) C4'-P energy: -11.275 bonds (distance) P-C4' energy: -14.224 flat angles C4'-P-C4' energy: -14.603 flat angles P-C4'-P energy: -7.880 tors. eta vs tors. theta energy: -20.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -214.505965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.505965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.505965 (E_RNA) where: Base-Base interactions energy: -147.730 where: short stacking energy: -61.519 Base-Backbone interact. energy: -0.180 local terms energy: -66.596318 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -14.701 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -12.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -225.668040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.668040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.668040 (E_RNA) where: Base-Base interactions energy: -157.619 where: short stacking energy: -64.529 Base-Backbone interact. energy: -0.067 local terms energy: -67.981710 where: bonds (distance) C4'-P energy: -9.470 bonds (distance) P-C4' energy: -14.271 flat angles C4'-P-C4' energy: -14.865 flat angles P-C4'-P energy: -6.933 tors. eta vs tors. theta energy: -22.444 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: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -85.225057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.225057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.225057 (E_RNA) where: Base-Base interactions energy: -43.602 where: short stacking energy: -26.584 Base-Backbone interact. energy: -0.234 local terms energy: -41.388888 where: bonds (distance) C4'-P energy: -6.965 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -12.434 flat angles P-C4'-P energy: -6.131 tors. eta vs tors. theta energy: -1.723 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: 7 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -76.795249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.795249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.795249 (E_RNA) where: Base-Base interactions energy: -32.169 where: short stacking energy: -26.986 Base-Backbone interact. energy: -0.081 local terms energy: -44.545666 where: bonds (distance) C4'-P energy: -14.077 bonds (distance) P-C4' energy: -10.654 flat angles C4'-P-C4' energy: -11.441 flat angles P-C4'-P energy: -6.085 tors. eta vs tors. theta energy: -2.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -264.106991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.106991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.106991 (E_RNA) where: Base-Base interactions energy: -191.139 where: short stacking energy: -71.517 Base-Backbone interact. energy: -0.474 local terms energy: -72.493985 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -13.091 flat angles P-C4'-P energy: -10.166 tors. eta vs tors. theta energy: -18.038 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: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -256.809820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.809820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.809820 (E_RNA) where: Base-Base interactions energy: -179.597 where: short stacking energy: -73.252 Base-Backbone interact. energy: -0.367 local terms energy: -76.846143 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -13.992 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -20.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -264.788925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.788925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.788925 (E_RNA) where: Base-Base interactions energy: -183.545 where: short stacking energy: -73.813 Base-Backbone interact. energy: -0.088 local terms energy: -81.156653 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -23.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -265.799294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.799294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.799294 (E_RNA) where: Base-Base interactions energy: -194.310 where: short stacking energy: -80.367 Base-Backbone interact. energy: -0.027 local terms energy: -71.462087 where: bonds (distance) C4'-P energy: -8.443 bonds (distance) P-C4' energy: -17.414 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -21.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -245.456628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.456628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.456628 (E_RNA) where: Base-Base interactions energy: -172.186 where: short stacking energy: -63.040 Base-Backbone interact. energy: -0.137 local terms energy: -73.133391 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -16.352 flat angles P-C4'-P energy: -6.239 tors. eta vs tors. theta energy: -18.872 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: 285 Temperature: 1.150000 Total energy: -241.883666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.883666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.883666 (E_RNA) where: Base-Base interactions energy: -172.355 where: short stacking energy: -63.808 Base-Backbone interact. energy: -0.498 local terms energy: -69.030306 where: bonds (distance) C4'-P energy: -12.951 bonds (distance) P-C4' energy: -12.841 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -20.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -211.615583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.615583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.615583 (E_RNA) where: Base-Base interactions energy: -146.021 where: short stacking energy: -64.895 Base-Backbone interact. energy: -0.002 local terms energy: -65.592019 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -10.440 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -13.488 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: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -218.570997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.570997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.570997 (E_RNA) where: Base-Base interactions energy: -155.549 where: short stacking energy: -56.232 Base-Backbone interact. energy: -0.133 local terms energy: -62.889787 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -12.365 flat angles C4'-P-C4' energy: -15.787 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -10.620 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: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -91.294094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.294094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.294094 (E_RNA) where: Base-Base interactions energy: -42.970 where: short stacking energy: -24.946 Base-Backbone interact. energy: -0.115 local terms energy: -48.208953 where: bonds (distance) C4'-P energy: -12.750 bonds (distance) P-C4' energy: -12.541 flat angles C4'-P-C4' energy: -12.832 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -1.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -75.913519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.913519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.913519 (E_RNA) where: Base-Base interactions energy: -26.389 where: short stacking energy: -26.389 Base-Backbone interact. energy: 1.498 local terms energy: -51.022188 where: bonds (distance) C4'-P energy: -13.639 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -11.495 flat angles P-C4'-P energy: -4.620 tors. eta vs tors. theta energy: -2.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -259.128919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.128919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.128919 (E_RNA) where: Base-Base interactions energy: -179.216 where: short stacking energy: -72.658 Base-Backbone interact. energy: -0.212 local terms energy: -79.701523 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -16.842 flat angles P-C4'-P energy: -11.075 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: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -259.499887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.499887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.499887 (E_RNA) where: Base-Base interactions energy: -186.621 where: short stacking energy: -74.767 Base-Backbone interact. energy: -0.139 local terms energy: -72.739617 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -13.118 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -4.393 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: 3, replica: 10 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -254.408129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.408129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.408129 (E_RNA) where: Base-Base interactions energy: -182.350 where: short stacking energy: -70.772 Base-Backbone interact. energy: -0.314 local terms energy: -71.744609 where: bonds (distance) C4'-P energy: -10.772 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -13.171 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -20.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -253.950194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.950194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.950194 (E_RNA) where: Base-Base interactions energy: -178.673 where: short stacking energy: -64.733 Base-Backbone interact. energy: -0.038 local terms energy: -75.239236 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -13.932 flat angles P-C4'-P energy: -9.143 tors. eta vs tors. theta energy: -19.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -248.655278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.655278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.655278 (E_RNA) where: Base-Base interactions energy: -177.805 where: short stacking energy: -68.486 Base-Backbone interact. energy: -0.133 local terms energy: -70.717438 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -9.119 tors. eta vs tors. theta energy: -15.698 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: 1 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -244.403441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.403441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.403441 (E_RNA) where: Base-Base interactions energy: -172.239 where: short stacking energy: -63.592 Base-Backbone interact. energy: -0.044 local terms energy: -72.120803 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -17.570 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -15.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -218.553413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.553413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.553413 (E_RNA) where: Base-Base interactions energy: -153.041 where: short stacking energy: -54.098 Base-Backbone interact. energy: -0.122 local terms energy: -65.389834 where: bonds (distance) C4'-P energy: -10.497 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -11.958 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -16.159 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: 3 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -192.305072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.305072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.305072 (E_RNA) where: Base-Base interactions energy: -134.354 where: short stacking energy: -59.521 Base-Backbone interact. energy: -0.037 local terms energy: -57.913978 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -14.225 flat angles C4'-P-C4' energy: -11.340 flat angles P-C4'-P energy: -4.393 tors. eta vs tors. theta energy: -11.514 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: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -78.995797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.995797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.995797 (E_RNA) where: Base-Base interactions energy: -35.779 where: short stacking energy: -24.811 Base-Backbone interact. energy: 2.081 local terms energy: -45.298173 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -13.943 flat angles C4'-P-C4' energy: -8.749 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: 1.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -90.618258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -90.618258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -90.618258 (E_RNA) where: Base-Base interactions energy: -38.605 where: short stacking energy: -27.496 Base-Backbone interact. energy: 0.122 local terms energy: -52.135087 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -8.977 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -1.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -259.560948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.560948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.560948 (E_RNA) where: Base-Base interactions energy: -180.766 where: short stacking energy: -72.693 Base-Backbone interact. energy: -0.197 local terms energy: -78.597550 where: bonds (distance) C4'-P energy: -11.287 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -14.294 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: 2, replica: 10 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -262.009031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.009031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.009031 (E_RNA) where: Base-Base interactions energy: -183.456 where: short stacking energy: -75.585 Base-Backbone interact. energy: -0.717 local terms energy: -77.835042 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -12.130 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -21.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -256.593233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.593233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.593233 (E_RNA) where: Base-Base interactions energy: -181.969 where: short stacking energy: -75.262 Base-Backbone interact. energy: -0.006 local terms energy: -74.618055 where: bonds (distance) C4'-P energy: -13.208 bonds (distance) P-C4' energy: -16.531 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -7.523 tors. eta vs tors. theta energy: -21.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -247.832510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.832510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.832510 (E_RNA) where: Base-Base interactions energy: -176.885 where: short stacking energy: -74.252 Base-Backbone interact. energy: -0.039 local terms energy: -70.908382 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -11.199 flat angles C4'-P-C4' energy: -15.964 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -16.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -249.391762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.391762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.391762 (E_RNA) where: Base-Base interactions energy: -168.164 where: short stacking energy: -65.412 Base-Backbone interact. energy: -0.013 local terms energy: -81.214610 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -16.379 flat angles C4'-P-C4' energy: -15.510 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -19.316 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: 6, replica: 6 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -246.946776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.946776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.946776 (E_RNA) where: Base-Base interactions energy: -170.122 where: short stacking energy: -71.543 Base-Backbone interact. energy: -0.030 local terms energy: -76.794385 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -10.222 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: 7, replica: 1 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -236.641996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.641996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.641996 (E_RNA) where: Base-Base interactions energy: -170.545 where: short stacking energy: -62.875 Base-Backbone interact. energy: -0.096 local terms energy: -66.000775 where: bonds (distance) C4'-P energy: -12.210 bonds (distance) P-C4' energy: -12.853 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -13.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -231.836857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.836857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.836857 (E_RNA) where: Base-Base interactions energy: -162.244 where: short stacking energy: -57.098 Base-Backbone interact. energy: -0.170 local terms energy: -69.422425 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -15.369 flat angles P-C4'-P energy: -10.316 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: 9, replica: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -77.686202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.686202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.686202 (E_RNA) where: Base-Base interactions energy: -35.484 where: short stacking energy: -21.535 Base-Backbone interact. energy: -0.085 local terms energy: -42.116869 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -12.461 flat angles C4'-P-C4' energy: -10.052 flat angles P-C4'-P energy: -6.790 tors. eta vs tors. theta energy: 2.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -78.552581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.552581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.552581 (E_RNA) where: Base-Base interactions energy: -30.134 where: short stacking energy: -30.134 Base-Backbone interact. energy: -0.007 local terms energy: -48.411053 where: bonds (distance) C4'-P energy: -11.516 bonds (distance) P-C4' energy: -13.606 flat angles C4'-P-C4' energy: -11.132 flat angles P-C4'-P energy: -7.513 tors. eta vs tors. theta energy: -4.644 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: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -272.260961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.260961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.260961 (E_RNA) where: Base-Base interactions energy: -198.430 where: short stacking energy: -79.077 Base-Backbone interact. energy: -0.093 local terms energy: -73.738190 where: bonds (distance) C4'-P energy: -12.307 bonds (distance) P-C4' energy: -10.349 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: -24.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -265.583972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.583972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.583972 (E_RNA) where: Base-Base interactions energy: -193.375 where: short stacking energy: -75.306 Base-Backbone interact. energy: -0.046 local terms energy: -72.162699 where: bonds (distance) C4'-P energy: -15.009 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -14.531 flat angles P-C4'-P energy: -8.826 tors. eta vs tors. theta energy: -19.300 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: 3, replica: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -252.326846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.326846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.326846 (E_RNA) where: Base-Base interactions energy: -173.808 where: short stacking energy: -63.156 Base-Backbone interact. energy: -0.028 local terms energy: -78.491020 where: bonds (distance) C4'-P energy: -10.328 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -20.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -250.619827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.619827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.619827 (E_RNA) where: Base-Base interactions energy: -172.185 where: short stacking energy: -67.313 Base-Backbone interact. energy: -0.057 local terms energy: -78.377569 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -14.381 flat angles P-C4'-P energy: -12.480 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: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -244.146661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.146661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.146661 (E_RNA) where: Base-Base interactions energy: -169.953 where: short stacking energy: -74.115 Base-Backbone interact. energy: -0.002 local terms energy: -74.191513 where: bonds (distance) C4'-P energy: -5.392 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -21.551 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: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -242.307039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.307039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.307039 (E_RNA) where: Base-Base interactions energy: -171.655 where: short stacking energy: -73.480 Base-Backbone interact. energy: -0.042 local terms energy: -70.609949 where: bonds (distance) C4'-P energy: -15.175 bonds (distance) P-C4' energy: -12.637 flat angles C4'-P-C4' energy: -13.112 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -18.808 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: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -244.387131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.387131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.387131 (E_RNA) where: Base-Base interactions energy: -175.451 where: short stacking energy: -71.172 Base-Backbone interact. energy: -0.002 local terms energy: -68.934412 where: bonds (distance) C4'-P energy: -14.170 bonds (distance) P-C4' energy: -12.759 flat angles C4'-P-C4' energy: -12.342 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -19.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -245.676188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.676188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.676188 (E_RNA) where: Base-Base interactions energy: -173.610 where: short stacking energy: -67.667 Base-Backbone interact. energy: -0.121 local terms energy: -71.945006 where: bonds (distance) C4'-P energy: -15.093 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -17.151 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -16.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -84.571292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.571292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.571292 (E_RNA) where: Base-Base interactions energy: -31.938 where: short stacking energy: -31.938 Base-Backbone interact. energy: -0.572 local terms energy: -52.060860 where: bonds (distance) C4'-P energy: -11.908 bonds (distance) P-C4' energy: -15.579 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -8.592 tors. eta vs tors. theta energy: 0.107 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: 7 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -79.955850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.955850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.955850 (E_RNA) where: Base-Base interactions energy: -32.545 where: short stacking energy: -30.682 Base-Backbone interact. energy: -0.090 local terms energy: -47.321031 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -14.497 flat angles C4'-P-C4' energy: -9.965 flat angles P-C4'-P energy: -5.069 tors. eta vs tors. theta energy: -2.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -273.948455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.948455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.948455 (E_RNA) where: Base-Base interactions energy: -198.411 where: short stacking energy: -79.267 Base-Backbone interact. energy: -0.636 local terms energy: -74.900825 where: bonds (distance) C4'-P energy: -12.346 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -6.440 tors. eta vs tors. theta energy: -21.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -252.643740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.643740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.643740 (E_RNA) where: Base-Base interactions energy: -171.881 where: short stacking energy: -74.246 Base-Backbone interact. energy: -0.007 local terms energy: -80.756324 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -22.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -255.937276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.937276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.937276 (E_RNA) where: Base-Base interactions energy: -174.750 where: short stacking energy: -71.621 Base-Backbone interact. energy: -0.021 local terms energy: -81.166032 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -16.534 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -20.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -250.601479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.601479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.601479 (E_RNA) where: Base-Base interactions energy: -181.293 where: short stacking energy: -71.398 Base-Backbone interact. energy: -0.106 local terms energy: -69.202153 where: bonds (distance) C4'-P energy: -7.868 bonds (distance) P-C4' energy: -16.160 flat angles C4'-P-C4' energy: -15.655 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -19.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -248.601411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.601411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.601411 (E_RNA) where: Base-Base interactions energy: -172.930 where: short stacking energy: -72.470 Base-Backbone interact. energy: -0.002 local terms energy: -75.670006 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -12.128 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -19.588 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: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -246.573223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.573223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.573223 (E_RNA) where: Base-Base interactions energy: -174.698 where: short stacking energy: -70.114 Base-Backbone interact. energy: -0.002 local terms energy: -71.872988 where: bonds (distance) C4'-P energy: -12.207 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -7.977 tors. eta vs tors. theta energy: -18.125 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: 289 Temperature: 1.200000 Total energy: -246.280758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.280758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.280758 (E_RNA) where: Base-Base interactions energy: -178.267 where: short stacking energy: -62.775 Base-Backbone interact. energy: -0.062 local terms energy: -67.951791 where: bonds (distance) C4'-P energy: -9.183 bonds (distance) P-C4' energy: -12.643 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -9.009 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: 8, replica: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -244.976954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.976954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.976954 (E_RNA) where: Base-Base interactions energy: -169.424 where: short stacking energy: -65.965 Base-Backbone interact. energy: -0.001 local terms energy: -75.552140 where: bonds (distance) C4'-P energy: -13.775 bonds (distance) P-C4' energy: -13.185 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -19.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -87.266851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.266851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.266851 (E_RNA) where: Base-Base interactions energy: -36.153 where: short stacking energy: -36.153 Base-Backbone interact. energy: -0.045 local terms energy: -51.068781 where: bonds (distance) C4'-P energy: -7.227 bonds (distance) P-C4' energy: -17.298 flat angles C4'-P-C4' energy: -11.506 flat angles P-C4'-P energy: -8.425 tors. eta vs tors. theta energy: -6.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -91.598968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.598968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.598968 (E_RNA) where: Base-Base interactions energy: -43.189 where: short stacking energy: -34.275 Base-Backbone interact. energy: -0.524 local terms energy: -47.885769 where: bonds (distance) C4'-P energy: -14.517 bonds (distance) P-C4' energy: -14.086 flat angles C4'-P-C4' energy: -3.567 flat angles P-C4'-P energy: -8.378 tors. eta vs tors. theta energy: -7.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -266.072136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.072136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.072136 (E_RNA) where: Base-Base interactions energy: -193.982 where: short stacking energy: -72.809 Base-Backbone interact. energy: -0.035 local terms energy: -72.054819 where: bonds (distance) C4'-P energy: -13.279 bonds (distance) P-C4' energy: -13.538 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -19.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -260.579767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.579767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.579767 (E_RNA) where: Base-Base interactions energy: -180.496 where: short stacking energy: -75.017 Base-Backbone interact. energy: -0.073 local terms energy: -80.010571 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -15.483 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -20.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -267.984331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.984331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.984331 (E_RNA) where: Base-Base interactions energy: -189.549 where: short stacking energy: -77.226 Base-Backbone interact. energy: -0.063 local terms energy: -78.372428 where: bonds (distance) C4'-P energy: -16.653 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -15.373 flat angles P-C4'-P energy: -7.747 tors. eta vs tors. theta energy: -22.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -256.550953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.550953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.550953 (E_RNA) where: Base-Base interactions energy: -184.181 where: short stacking energy: -72.382 Base-Backbone interact. energy: -0.586 local terms energy: -71.783804 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -14.507 flat angles C4'-P-C4' energy: -15.600 flat angles P-C4'-P energy: -8.268 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: 5, replica: 6 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -244.773151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.773151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.773151 (E_RNA) where: Base-Base interactions energy: -166.375 where: short stacking energy: -63.813 Base-Backbone interact. energy: -0.189 local terms energy: -78.209117 where: bonds (distance) C4'-P energy: -11.677 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -11.959 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: 290 Temperature: 1.150000 Total energy: -239.484973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.484973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.484973 (E_RNA) where: Base-Base interactions energy: -176.598 where: short stacking energy: -68.427 Base-Backbone interact. energy: -0.151 local terms energy: -62.735455 where: bonds (distance) C4'-P energy: -5.704 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -13.004 flat angles P-C4'-P energy: -12.313 tors. eta vs tors. theta energy: -15.450 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: 1 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -229.491884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.491884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.491884 (E_RNA) where: Base-Base interactions energy: -155.582 where: short stacking energy: -61.302 Base-Backbone interact. energy: -0.008 local terms energy: -73.901264 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -14.483 flat angles P-C4'-P energy: -12.969 tors. eta vs tors. theta energy: -19.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -232.606151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.606151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.606151 (E_RNA) where: Base-Base interactions energy: -163.403 where: short stacking energy: -65.367 Base-Backbone interact. energy: -0.085 local terms energy: -69.118936 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -12.043 flat angles P-C4'-P energy: -7.036 tors. eta vs tors. theta energy: -19.532 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: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -87.062616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.062616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.062616 (E_RNA) where: Base-Base interactions energy: -25.560 where: short stacking energy: -25.560 Base-Backbone interact. energy: -0.164 local terms energy: -61.338040 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -2.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -75.209954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.209954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.209954 (E_RNA) where: Base-Base interactions energy: -26.942 where: short stacking energy: -26.874 Base-Backbone interact. energy: -0.291 local terms energy: -47.977154 where: bonds (distance) C4'-P energy: -11.707 bonds (distance) P-C4' energy: -13.643 flat angles C4'-P-C4' energy: -13.952 flat angles P-C4'-P energy: -6.531 tors. eta vs tors. theta energy: -2.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -272.105535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.105535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.105535 (E_RNA) where: Base-Base interactions energy: -191.661 where: short stacking energy: -75.755 Base-Backbone interact. energy: -0.086 local terms energy: -80.358238 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -16.579 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -11.005 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: 2, replica: 9 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -260.192867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.192867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.192867 (E_RNA) where: Base-Base interactions energy: -186.878 where: short stacking energy: -73.332 Base-Backbone interact. energy: -0.071 local terms energy: -73.243954 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -14.291 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -10.252 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: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -253.578065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.578065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.578065 (E_RNA) where: Base-Base interactions energy: -179.945 where: short stacking energy: -73.173 Base-Backbone interact. energy: -0.140 local terms energy: -73.493515 where: bonds (distance) C4'-P energy: -11.175 bonds (distance) P-C4' energy: -14.169 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: -20.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -249.554273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.554273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.554273 (E_RNA) where: Base-Base interactions energy: -181.137 where: short stacking energy: -71.537 Base-Backbone interact. energy: -0.088 local terms energy: -68.329542 where: bonds (distance) C4'-P energy: -13.999 bonds (distance) P-C4' energy: -13.800 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -9.255 tors. eta vs tors. theta energy: -15.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -247.137650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.137650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.137650 (E_RNA) where: Base-Base interactions energy: -168.878 where: short stacking energy: -69.866 Base-Backbone interact. energy: -0.052 local terms energy: -78.207758 where: bonds (distance) C4'-P energy: -13.063 bonds (distance) P-C4' energy: -16.892 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -19.396 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: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -244.420925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.420925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.420925 (E_RNA) where: Base-Base interactions energy: -172.629 where: short stacking energy: -73.582 Base-Backbone interact. energy: -0.017 local terms energy: -71.774812 where: bonds (distance) C4'-P energy: -12.695 bonds (distance) P-C4' energy: -15.105 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -18.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -237.066521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.066521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.066521 (E_RNA) where: Base-Base interactions energy: -167.160 where: short stacking energy: -69.702 Base-Backbone interact. energy: -0.005 local terms energy: -69.902169 where: bonds (distance) C4'-P energy: -12.269 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -13.486 flat angles P-C4'-P energy: -7.418 tors. eta vs tors. theta energy: -20.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -228.213856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.213856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.213856 (E_RNA) where: Base-Base interactions energy: -163.463 where: short stacking energy: -63.159 Base-Backbone interact. energy: -0.873 local terms energy: -63.877406 where: bonds (distance) C4'-P energy: -13.241 bonds (distance) P-C4' energy: -8.407 flat angles C4'-P-C4' energy: -16.612 flat angles P-C4'-P energy: -7.385 tors. eta vs tors. theta energy: -18.233 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: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -71.514921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.514921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.514921 (E_RNA) where: Base-Base interactions energy: -31.493 where: short stacking energy: -13.558 Base-Backbone interact. energy: -0.581 local terms energy: -39.441142 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -13.607 flat angles P-C4'-P energy: -3.320 tors. eta vs tors. theta energy: 5.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -72.896590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.896590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.896590 (E_RNA) where: Base-Base interactions energy: -34.315 where: short stacking energy: -21.177 Base-Backbone interact. energy: 0.255 local terms energy: -38.837274 where: bonds (distance) C4'-P energy: -7.753 bonds (distance) P-C4' energy: -14.510 flat angles C4'-P-C4' energy: -10.508 flat angles P-C4'-P energy: -8.425 tors. eta vs tors. theta energy: 2.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -261.229207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.229207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.229207 (E_RNA) where: Base-Base interactions energy: -184.175 where: short stacking energy: -76.870 Base-Backbone interact. energy: -0.017 local terms energy: -77.036954 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -12.398 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -21.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -264.304040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.304040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.304040 (E_RNA) where: Base-Base interactions energy: -191.480 where: short stacking energy: -74.846 Base-Backbone interact. energy: -0.045 local terms energy: -72.778860 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -16.129 flat angles C4'-P-C4' energy: -14.543 flat angles P-C4'-P energy: -4.707 tors. eta vs tors. theta energy: -23.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -253.850871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.850871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.850871 (E_RNA) where: Base-Base interactions energy: -188.236 where: short stacking energy: -73.581 Base-Backbone interact. energy: -0.097 local terms energy: -65.518382 where: bonds (distance) C4'-P energy: -10.060 bonds (distance) P-C4' energy: -12.886 flat angles C4'-P-C4' energy: -13.250 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -15.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -252.151847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.151847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.151847 (E_RNA) where: Base-Base interactions energy: -175.767 where: short stacking energy: -69.849 Base-Backbone interact. energy: -0.004 local terms energy: -76.381043 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -20.016 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: 292 Temperature: 1.100000 Total energy: -247.621418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.621418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.621418 (E_RNA) where: Base-Base interactions energy: -183.777 where: short stacking energy: -61.240 Base-Backbone interact. energy: -0.069 local terms energy: -63.775228 where: bonds (distance) C4'-P energy: -6.124 bonds (distance) P-C4' energy: -15.913 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -17.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -240.336863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.336863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.336863 (E_RNA) where: Base-Base interactions energy: -166.007 where: short stacking energy: -68.745 Base-Backbone interact. energy: -0.320 local terms energy: -74.009141 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -14.854 flat angles C4'-P-C4' energy: -14.514 flat angles P-C4'-P energy: -10.695 tors. eta vs tors. theta energy: -18.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -214.296916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.296916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.296916 (E_RNA) where: Base-Base interactions energy: -159.482 where: short stacking energy: -60.983 Base-Backbone interact. energy: -0.119 local terms energy: -54.695857 where: bonds (distance) C4'-P energy: -11.499 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -10.801 tors. eta vs tors. theta energy: -11.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -237.784904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.784904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.784904 (E_RNA) where: Base-Base interactions energy: -170.324 where: short stacking energy: -65.490 Base-Backbone interact. energy: -0.094 local terms energy: -67.367032 where: bonds (distance) C4'-P energy: -14.356 bonds (distance) P-C4' energy: -12.279 flat angles C4'-P-C4' energy: -12.715 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -16.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -86.237324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.237324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.237324 (E_RNA) where: Base-Base interactions energy: -33.688 where: short stacking energy: -26.038 Base-Backbone interact. energy: 0.666 local terms energy: -53.215143 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -6.446 flat angles P-C4'-P energy: -8.563 tors. eta vs tors. theta energy: -5.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -81.047526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.047526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.047526 (E_RNA) where: Base-Base interactions energy: -33.261 where: short stacking energy: -33.510 Base-Backbone interact. energy: -0.145 local terms energy: -47.641297 where: bonds (distance) C4'-P energy: -13.225 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -9.592 flat angles P-C4'-P energy: -1.791 tors. eta vs tors. theta energy: -9.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -259.301582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.301582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.301582 (E_RNA) where: Base-Base interactions energy: -189.013 where: short stacking energy: -69.725 Base-Backbone interact. energy: 0.168 local terms energy: -70.456983 where: bonds (distance) C4'-P energy: -13.544 bonds (distance) P-C4' energy: -12.158 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -19.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -258.886511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.886511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.886511 (E_RNA) where: Base-Base interactions energy: -181.321 where: short stacking energy: -68.027 Base-Backbone interact. energy: -0.134 local terms energy: -77.431902 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -12.876 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: 3, replica: 10 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -262.660407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.660407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.660407 (E_RNA) where: Base-Base interactions energy: -185.232 where: short stacking energy: -73.092 Base-Backbone interact. energy: -0.105 local terms energy: -77.323416 where: bonds (distance) C4'-P energy: -14.640 bonds (distance) P-C4' energy: -14.694 flat angles C4'-P-C4' energy: -14.787 flat angles P-C4'-P energy: -11.186 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: 4, replica: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -253.769070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.769070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.769070 (E_RNA) where: Base-Base interactions energy: -186.022 where: short stacking energy: -72.214 Base-Backbone interact. energy: -0.089 local terms energy: -67.657728 where: bonds (distance) C4'-P energy: -9.212 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -16.713 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -16.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -251.088492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.088492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.088492 (E_RNA) where: Base-Base interactions energy: -180.183 where: short stacking energy: -73.037 Base-Backbone interact. energy: -0.080 local terms energy: -70.825752 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -10.345 flat angles C4'-P-C4' energy: -18.185 flat angles P-C4'-P energy: -6.332 tors. eta vs tors. theta energy: -21.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -252.759380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.759380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.759380 (E_RNA) where: Base-Base interactions energy: -181.048 where: short stacking energy: -72.040 Base-Backbone interact. energy: -0.041 local terms energy: -71.670717 where: bonds (distance) C4'-P energy: -14.872 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -13.971 flat angles P-C4'-P energy: -6.079 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: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -234.299719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.299719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.299719 (E_RNA) where: Base-Base interactions energy: -163.172 where: short stacking energy: -66.812 Base-Backbone interact. energy: -0.006 local terms energy: -71.121407 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -10.142 flat angles P-C4'-P energy: -10.797 tors. eta vs tors. theta energy: -18.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -238.936956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.936956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.936956 (E_RNA) where: Base-Base interactions energy: -172.312 where: short stacking energy: -57.910 Base-Backbone interact. energy: -0.133 local terms energy: -66.491899 where: bonds (distance) C4'-P energy: -10.062 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -13.925 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -13.348 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: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -81.810127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.810127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.810127 (E_RNA) where: Base-Base interactions energy: -38.355 where: short stacking energy: -27.963 Base-Backbone interact. energy: 0.301 local terms energy: -43.755399 where: bonds (distance) C4'-P energy: -8.132 bonds (distance) P-C4' energy: -15.563 flat angles C4'-P-C4' energy: -12.979 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: 1.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -74.482171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.482171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.482171 (E_RNA) where: Base-Base interactions energy: -26.834 where: short stacking energy: -26.758 Base-Backbone interact. energy: -0.106 local terms energy: -47.542750 where: bonds (distance) C4'-P energy: -11.507 bonds (distance) P-C4' energy: -13.877 flat angles C4'-P-C4' energy: -8.797 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -4.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -265.521819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.521819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.521819 (E_RNA) where: Base-Base interactions energy: -187.671 where: short stacking energy: -68.229 Base-Backbone interact. energy: -0.162 local terms energy: -77.688606 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -16.505 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -14.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -257.733878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.733878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.733878 (E_RNA) where: Base-Base interactions energy: -179.629 where: short stacking energy: -75.403 Base-Backbone interact. energy: -0.050 local terms energy: -78.054589 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -16.985 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -20.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -255.168158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.168158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.168158 (E_RNA) where: Base-Base interactions energy: -183.437 where: short stacking energy: -69.705 Base-Backbone interact. energy: -0.116 local terms energy: -71.614455 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -11.515 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -14.201 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: 4, replica: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -253.442841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.442841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.442841 (E_RNA) where: Base-Base interactions energy: -177.316 where: short stacking energy: -68.885 Base-Backbone interact. energy: -0.133 local terms energy: -75.994037 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -14.121 flat angles C4'-P-C4' energy: -10.362 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -23.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -248.484958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.484958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.484958 (E_RNA) where: Base-Base interactions energy: -181.114 where: short stacking energy: -64.512 Base-Backbone interact. energy: -0.171 local terms energy: -67.200314 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -12.574 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -9.746 tors. eta vs tors. theta energy: -15.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -251.001462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.001462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.001462 (E_RNA) where: Base-Base interactions energy: -178.192 where: short stacking energy: -76.248 Base-Backbone interact. energy: -0.024 local terms energy: -72.785292 where: bonds (distance) C4'-P energy: -14.510 bonds (distance) P-C4' energy: -12.227 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -20.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -242.272029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.272029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.272029 (E_RNA) where: Base-Base interactions energy: -177.368 where: short stacking energy: -64.017 Base-Backbone interact. energy: -0.051 local terms energy: -64.853138 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -13.236 flat angles C4'-P-C4' energy: -16.749 flat angles P-C4'-P energy: -7.271 tors. eta vs tors. theta energy: -15.051 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: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -205.600133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.600133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.600133 (E_RNA) where: Base-Base interactions energy: -143.724 where: short stacking energy: -54.710 Base-Backbone interact. energy: -0.172 local terms energy: -61.704054 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -13.990 flat angles C4'-P-C4' energy: -12.601 flat angles P-C4'-P energy: -9.012 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: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -84.303697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.303697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.303697 (E_RNA) where: Base-Base interactions energy: -39.854 where: short stacking energy: -33.040 Base-Backbone interact. energy: -0.045 local terms energy: -44.404446 where: bonds (distance) C4'-P energy: -11.594 bonds (distance) P-C4' energy: -13.733 flat angles C4'-P-C4' energy: -9.466 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: 0.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -79.544523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.544523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.544523 (E_RNA) where: Base-Base interactions energy: -36.352 where: short stacking energy: -34.251 Base-Backbone interact. energy: 0.002 local terms energy: -43.194486 where: bonds (distance) C4'-P energy: -8.022 bonds (distance) P-C4' energy: -13.497 flat angles C4'-P-C4' energy: -9.518 flat angles P-C4'-P energy: -8.648 tors. eta vs tors. theta energy: -3.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -260.766351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.766351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.766351 (E_RNA) where: Base-Base interactions energy: -181.592 where: short stacking energy: -66.727 Base-Backbone interact. energy: -0.106 local terms energy: -79.068591 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -15.433 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -16.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -256.092571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.092571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.092571 (E_RNA) where: Base-Base interactions energy: -185.225 where: short stacking energy: -69.124 Base-Backbone interact. energy: -0.162 local terms energy: -70.705170 where: bonds (distance) C4'-P energy: -13.485 bonds (distance) P-C4' energy: -14.620 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -15.612 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: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -255.333584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.333584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.333584 (E_RNA) where: Base-Base interactions energy: -184.155 where: short stacking energy: -66.684 Base-Backbone interact. energy: -0.050 local terms energy: -71.127740 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -16.801 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -5.813 tors. eta vs tors. theta energy: -16.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -252.981708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.981708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.981708 (E_RNA) where: Base-Base interactions energy: -179.810 where: short stacking energy: -60.541 Base-Backbone interact. energy: -0.113 local terms energy: -73.058264 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -14.333 flat angles P-C4'-P energy: -11.040 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: 5, replica: 10 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -244.233599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.233599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.233599 (E_RNA) where: Base-Base interactions energy: -172.991 where: short stacking energy: -62.214 Base-Backbone interact. energy: -0.102 local terms energy: -71.140913 where: bonds (distance) C4'-P energy: -14.831 bonds (distance) P-C4' energy: -15.344 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -5.735 tors. eta vs tors. theta energy: -17.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -247.236738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.236738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.236738 (E_RNA) where: Base-Base interactions energy: -176.386 where: short stacking energy: -73.419 Base-Backbone interact. energy: -0.025 local terms energy: -70.825950 where: bonds (distance) C4'-P energy: -12.459 bonds (distance) P-C4' energy: -14.762 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -10.138 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: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -241.430055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.430055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.430055 (E_RNA) where: Base-Base interactions energy: -167.282 where: short stacking energy: -70.851 Base-Backbone interact. energy: -0.114 local terms energy: -74.034928 where: bonds (distance) C4'-P energy: -11.933 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -13.331 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -20.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -229.398775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.398775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.398775 (E_RNA) where: Base-Base interactions energy: -174.742 where: short stacking energy: -60.995 Base-Backbone interact. energy: -0.744 local terms energy: -53.912960 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -14.516 flat angles C4'-P-C4' energy: -10.316 flat angles P-C4'-P energy: 2.310 tors. eta vs tors. theta energy: -16.029 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: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -78.578103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.578103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.578103 (E_RNA) where: Base-Base interactions energy: -33.379 where: short stacking energy: -24.578 Base-Backbone interact. energy: -0.802 local terms energy: -44.397711 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -14.560 flat angles C4'-P-C4' energy: -3.919 flat angles P-C4'-P energy: -7.138 tors. eta vs tors. theta energy: -3.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -69.940338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.940338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.940338 (E_RNA) where: Base-Base interactions energy: -23.480 where: short stacking energy: -16.041 Base-Backbone interact. energy: -0.224 local terms energy: -46.236495 where: bonds (distance) C4'-P energy: -14.898 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -10.379 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: 4.367 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: 296 Temperature: 0.900000 Total energy: -272.487599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.487599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.487599 (E_RNA) where: Base-Base interactions energy: -200.329 where: short stacking energy: -75.101 Base-Backbone interact. energy: -0.169 local terms energy: -71.989889 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -14.945 flat angles P-C4'-P energy: -5.512 tors. eta vs tors. theta energy: -18.846 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: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -257.192548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.192548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.192548 (E_RNA) where: Base-Base interactions energy: -182.902 where: short stacking energy: -68.266 Base-Backbone interact. energy: -0.016 local terms energy: -74.274558 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -13.364 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -15.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -253.630188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.630188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.630188 (E_RNA) where: Base-Base interactions energy: -193.695 where: short stacking energy: -65.665 Base-Backbone interact. energy: -0.018 local terms energy: -59.917503 where: bonds (distance) C4'-P energy: -14.661 bonds (distance) P-C4' energy: -8.701 flat angles C4'-P-C4' energy: -13.378 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -15.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -249.759308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.759308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.759308 (E_RNA) where: Base-Base interactions energy: -171.834 where: short stacking energy: -68.515 Base-Backbone interact. energy: -0.289 local terms energy: -77.637108 where: bonds (distance) C4'-P energy: -15.852 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -14.578 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -19.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -244.716962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.716962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.716962 (E_RNA) where: Base-Base interactions energy: -173.369 where: short stacking energy: -71.578 Base-Backbone interact. energy: -0.147 local terms energy: -71.200541 where: bonds (distance) C4'-P energy: -11.408 bonds (distance) P-C4' energy: -14.716 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -17.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -235.036441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.036441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.036441 (E_RNA) where: Base-Base interactions energy: -165.914 where: short stacking energy: -65.181 Base-Backbone interact. energy: 1.742 local terms energy: -70.864067 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -15.108 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -17.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -238.464614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.464614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.464614 (E_RNA) where: Base-Base interactions energy: -180.301 where: short stacking energy: -65.305 Base-Backbone interact. energy: -0.078 local terms energy: -58.086481 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -7.065 flat angles C4'-P-C4' energy: -12.768 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -14.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -239.642136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.642136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.642136 (E_RNA) where: Base-Base interactions energy: -166.748 where: short stacking energy: -62.382 Base-Backbone interact. energy: -0.027 local terms energy: -72.867285 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -15.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -76.326016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.326016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.326016 (E_RNA) where: Base-Base interactions energy: -29.305 where: short stacking energy: -28.648 Base-Backbone interact. energy: -0.381 local terms energy: -46.639901 where: bonds (distance) C4'-P energy: -9.423 bonds (distance) P-C4' energy: -15.326 flat angles C4'-P-C4' energy: -11.838 flat angles P-C4'-P energy: -7.411 tors. eta vs tors. theta energy: -2.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -91.333679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.333679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.333679 (E_RNA) where: Base-Base interactions energy: -46.420 where: short stacking energy: -26.878 Base-Backbone interact. energy: -0.434 local terms energy: -44.479672 where: bonds (distance) C4'-P energy: -13.572 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -5.898 flat angles P-C4'-P energy: -9.137 tors. eta vs tors. theta energy: -0.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -275.317086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.317086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.317086 (E_RNA) where: Base-Base interactions energy: -199.754 where: short stacking energy: -71.174 Base-Backbone interact. energy: -0.252 local terms energy: -75.310883 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -13.699 flat angles P-C4'-P energy: -10.773 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: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -267.464298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.464298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.464298 (E_RNA) where: Base-Base interactions energy: -187.026 where: short stacking energy: -68.071 Base-Backbone interact. energy: -0.204 local terms energy: -80.234314 where: bonds (distance) C4'-P energy: -12.559 bonds (distance) P-C4' energy: -15.560 flat angles C4'-P-C4' energy: -17.280 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -20.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -247.966785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.966785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.966785 (E_RNA) where: Base-Base interactions energy: -179.017 where: short stacking energy: -62.105 Base-Backbone interact. energy: -0.092 local terms energy: -68.857691 where: bonds (distance) C4'-P energy: -12.811 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -10.246 tors. eta vs tors. theta energy: -15.494 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: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -252.637980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.637980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.637980 (E_RNA) where: Base-Base interactions energy: -175.701 where: short stacking energy: -71.222 Base-Backbone interact. energy: -0.308 local terms energy: -76.628453 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -15.146 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -21.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -250.306091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.306091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.306091 (E_RNA) where: Base-Base interactions energy: -175.775 where: short stacking energy: -69.381 Base-Backbone interact. energy: -0.101 local terms energy: -74.429654 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -13.786 flat angles C4'-P-C4' energy: -16.501 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -20.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -228.452160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.452160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.452160 (E_RNA) where: Base-Base interactions energy: -158.358 where: short stacking energy: -69.106 Base-Backbone interact. energy: -0.015 local terms energy: -70.079819 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -16.406 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -6.905 tors. eta vs tors. theta energy: -15.616 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: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -240.879134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.879134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.879134 (E_RNA) where: Base-Base interactions energy: -171.402 where: short stacking energy: -67.443 Base-Backbone interact. energy: -0.017 local terms energy: -69.460504 where: bonds (distance) C4'-P energy: -9.991 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -11.948 tors. eta vs tors. theta energy: -17.390 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: 8, replica: 2 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -218.680892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.680892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.680892 (E_RNA) where: Base-Base interactions energy: -153.171 where: short stacking energy: -65.176 Base-Backbone interact. energy: -0.030 local terms energy: -65.479636 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -15.127 flat angles P-C4'-P energy: -4.782 tors. eta vs tors. theta energy: -16.247 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: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -79.358940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.358940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.358940 (E_RNA) where: Base-Base interactions energy: -28.906 where: short stacking energy: -29.606 Base-Backbone interact. energy: -0.615 local terms energy: -49.837499 where: bonds (distance) C4'-P energy: -11.164 bonds (distance) P-C4' energy: -15.733 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -7.819 tors. eta vs tors. theta energy: -1.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -87.264269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.264269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.264269 (E_RNA) where: Base-Base interactions energy: -37.608 where: short stacking energy: -21.147 Base-Backbone interact. energy: -0.383 local terms energy: -49.273328 where: bonds (distance) C4'-P energy: -11.652 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -10.949 flat angles P-C4'-P energy: -6.949 tors. eta vs tors. theta energy: -3.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -269.987984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.987984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.987984 (E_RNA) where: Base-Base interactions energy: -205.201 where: short stacking energy: -72.020 Base-Backbone interact. energy: 0.464 local terms energy: -65.251689 where: bonds (distance) C4'-P energy: -12.748 bonds (distance) P-C4' energy: -11.630 flat angles C4'-P-C4' energy: -16.231 flat angles P-C4'-P energy: -4.767 tors. eta vs tors. theta energy: -19.875 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: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -270.897935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.897935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.897935 (E_RNA) where: Base-Base interactions energy: -202.850 where: short stacking energy: -73.304 Base-Backbone interact. energy: -0.082 local terms energy: -67.965488 where: bonds (distance) C4'-P energy: -12.675 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -3.994 tors. eta vs tors. theta energy: -18.302 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: 3, replica: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -257.363284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.363284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.363284 (E_RNA) where: Base-Base interactions energy: -184.874 where: short stacking energy: -70.289 Base-Backbone interact. energy: -0.252 local terms energy: -72.237636 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -3.749 tors. eta vs tors. theta energy: -20.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -255.227545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.227545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.227545 (E_RNA) where: Base-Base interactions energy: -182.844 where: short stacking energy: -67.005 Base-Backbone interact. energy: -1.003 local terms energy: -71.380696 where: bonds (distance) C4'-P energy: -14.524 bonds (distance) P-C4' energy: -16.240 flat angles C4'-P-C4' energy: -14.501 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: -14.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -255.299579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.299579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.299579 (E_RNA) where: Base-Base interactions energy: -186.374 where: short stacking energy: -72.596 Base-Backbone interact. energy: -0.218 local terms energy: -68.707910 where: bonds (distance) C4'-P energy: -13.677 bonds (distance) P-C4' energy: -14.826 flat angles C4'-P-C4' energy: -13.331 flat angles P-C4'-P energy: -5.566 tors. eta vs tors. theta energy: -21.308 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: 1 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -245.754051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.754051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.754051 (E_RNA) where: Base-Base interactions energy: -171.701 where: short stacking energy: -70.967 Base-Backbone interact. energy: -0.000 local terms energy: -74.052527 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -14.091 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -7.124 tors. eta vs tors. theta energy: -20.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -238.436216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.436216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.436216 (E_RNA) where: Base-Base interactions energy: -166.115 where: short stacking energy: -72.051 Base-Backbone interact. energy: -0.296 local terms energy: -72.026076 where: bonds (distance) C4'-P energy: -13.233 bonds (distance) P-C4' energy: -13.278 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -8.244 tors. eta vs tors. theta energy: -20.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -234.043520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.043520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.043520 (E_RNA) where: Base-Base interactions energy: -183.920 where: short stacking energy: -64.959 Base-Backbone interact. energy: -0.067 local terms energy: -50.056205 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -2.256 flat angles C4'-P-C4' energy: -12.228 flat angles P-C4'-P energy: -8.145 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: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -82.694308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.694308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.694308 (E_RNA) where: Base-Base interactions energy: -33.749 where: short stacking energy: -21.337 Base-Backbone interact. energy: -0.213 local terms energy: -48.733117 where: bonds (distance) C4'-P energy: -13.708 bonds (distance) P-C4' energy: -15.646 flat angles C4'-P-C4' energy: -15.411 flat angles P-C4'-P energy: -4.125 tors. eta vs tors. theta energy: 0.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -79.814812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.814812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.814812 (E_RNA) where: Base-Base interactions energy: -37.593 where: short stacking energy: -20.834 Base-Backbone interact. energy: -0.102 local terms energy: -42.120657 where: bonds (distance) C4'-P energy: -8.912 bonds (distance) P-C4' energy: -13.532 flat angles C4'-P-C4' energy: -12.603 flat angles P-C4'-P energy: -7.209 tors. eta vs tors. theta energy: 0.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -261.914285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.914285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.914285 (E_RNA) where: Base-Base interactions energy: -183.552 where: short stacking energy: -75.191 Base-Backbone interact. energy: -0.090 local terms energy: -78.272179 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -15.737 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -18.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -265.032716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.032716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.032716 (E_RNA) where: Base-Base interactions energy: -189.562 where: short stacking energy: -75.012 Base-Backbone interact. energy: -0.010 local terms energy: -75.459776 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -14.135 flat angles C4'-P-C4' energy: -15.344 flat angles P-C4'-P energy: -8.100 tors. eta vs tors. theta energy: -21.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -263.422832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.422832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.422832 (E_RNA) where: Base-Base interactions energy: -195.748 where: short stacking energy: -67.093 Base-Backbone interact. energy: -0.071 local terms energy: -67.603157 where: bonds (distance) C4'-P energy: -9.432 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -7.746 tors. eta vs tors. theta energy: -16.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -262.652241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.652241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.652241 (E_RNA) where: Base-Base interactions energy: -195.764 where: short stacking energy: -68.697 Base-Backbone interact. energy: -0.063 local terms energy: -66.825653 where: bonds (distance) C4'-P energy: -9.711 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -18.284 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: 5, replica: 10 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -250.774491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.774491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.774491 (E_RNA) where: Base-Base interactions energy: -176.934 where: short stacking energy: -67.625 Base-Backbone interact. energy: -0.167 local terms energy: -73.673171 where: bonds (distance) C4'-P energy: -11.756 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -18.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -246.075882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.075882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.075882 (E_RNA) where: Base-Base interactions energy: -172.391 where: short stacking energy: -63.063 Base-Backbone interact. energy: -0.019 local terms energy: -73.665608 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: -18.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -244.685924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.685924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.685924 (E_RNA) where: Base-Base interactions energy: -175.984 where: short stacking energy: -71.099 Base-Backbone interact. energy: 0.088 local terms energy: -68.789526 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -14.809 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -9.908 tors. eta vs tors. theta energy: -16.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -242.408329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.408329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.408329 (E_RNA) where: Base-Base interactions energy: -177.217 where: short stacking energy: -60.701 Base-Backbone interact. energy: -0.154 local terms energy: -65.037966 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -14.511 flat angles C4'-P-C4' energy: -14.063 flat angles P-C4'-P energy: -8.996 tors. eta vs tors. theta energy: -13.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -84.732374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.732374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.732374 (E_RNA) where: Base-Base interactions energy: -33.088 where: short stacking energy: -32.581 Base-Backbone interact. energy: 1.622 local terms energy: -53.265772 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -9.268 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -3.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -82.487723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.487723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.487723 (E_RNA) where: Base-Base interactions energy: -33.028 where: short stacking energy: -22.807 Base-Backbone interact. energy: -1.009 local terms energy: -48.450467 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -14.092 flat angles C4'-P-C4' energy: -9.236 flat angles P-C4'-P energy: -7.771 tors. eta vs tors. theta energy: -1.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -266.177681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.177681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.177681 (E_RNA) where: Base-Base interactions energy: -188.515 where: short stacking energy: -77.554 Base-Backbone interact. energy: -1.004 local terms energy: -76.658634 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -16.284 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -21.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -263.949156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.949156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.949156 (E_RNA) where: Base-Base interactions energy: -186.686 where: short stacking energy: -75.280 Base-Backbone interact. energy: -0.488 local terms energy: -76.775619 where: bonds (distance) C4'-P energy: -15.828 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -16.082 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -20.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -259.056162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.056162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.056162 (E_RNA) where: Base-Base interactions energy: -191.435 where: short stacking energy: -67.691 Base-Backbone interact. energy: -0.240 local terms energy: -67.381186 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -12.273 flat angles C4'-P-C4' energy: -15.170 flat angles P-C4'-P energy: -7.248 tors. eta vs tors. theta energy: -16.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -253.681461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.681461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.681461 (E_RNA) where: Base-Base interactions energy: -184.362 where: short stacking energy: -70.740 Base-Backbone interact. energy: -0.242 local terms energy: -69.077613 where: bonds (distance) C4'-P energy: -12.372 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -14.297 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -16.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -250.637707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.637707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.637707 (E_RNA) where: Base-Base interactions energy: -173.976 where: short stacking energy: -72.075 Base-Backbone interact. energy: -0.084 local terms energy: -76.578529 where: bonds (distance) C4'-P energy: -11.904 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -16.086 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -21.324 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: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -240.629365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.629365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.629365 (E_RNA) where: Base-Base interactions energy: -170.480 where: short stacking energy: -66.542 Base-Backbone interact. energy: -0.063 local terms energy: -70.086383 where: bonds (distance) C4'-P energy: -12.829 bonds (distance) P-C4' energy: -13.530 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -7.551 tors. eta vs tors. theta energy: -19.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -235.313948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.313948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.313948 (E_RNA) where: Base-Base interactions energy: -162.663 where: short stacking energy: -63.321 Base-Backbone interact. energy: -0.410 local terms energy: -72.241556 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -13.763 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -9.114 tors. eta vs tors. theta energy: -18.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -235.527295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.527295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.527295 (E_RNA) where: Base-Base interactions energy: -157.455 where: short stacking energy: -64.918 Base-Backbone interact. energy: -0.013 local terms energy: -78.059463 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -19.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -80.222798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.222798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.222798 (E_RNA) where: Base-Base interactions energy: -28.148 where: short stacking energy: -27.787 Base-Backbone interact. energy: -0.068 local terms energy: -52.007435 where: bonds (distance) C4'-P energy: -10.845 bonds (distance) P-C4' energy: -14.745 flat angles C4'-P-C4' energy: -13.348 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -4.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -70.818698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.818698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.818698 (E_RNA) where: Base-Base interactions energy: -26.385 where: short stacking energy: -22.253 Base-Backbone interact. energy: -0.109 local terms energy: -44.324393 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -13.504 flat angles C4'-P-C4' energy: -9.176 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: 0.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -264.197132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.197132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.197132 (E_RNA) where: Base-Base interactions energy: -182.431 where: short stacking energy: -77.836 Base-Backbone interact. energy: -0.118 local terms energy: -81.648179 where: bonds (distance) C4'-P energy: -15.386 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -14.883 flat angles P-C4'-P energy: -13.567 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: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -258.245439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.245439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.245439 (E_RNA) where: Base-Base interactions energy: -189.692 where: short stacking energy: -68.152 Base-Backbone interact. energy: -0.232 local terms energy: -68.321322 where: bonds (distance) C4'-P energy: -12.752 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -12.563 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -16.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -261.472848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.472848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.472848 (E_RNA) where: Base-Base interactions energy: -183.244 where: short stacking energy: -78.564 Base-Backbone interact. energy: -0.008 local terms energy: -78.220890 where: bonds (distance) C4'-P energy: -14.201 bonds (distance) P-C4' energy: -15.501 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -12.167 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: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -254.890897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.890897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.890897 (E_RNA) where: Base-Base interactions energy: -177.432 where: short stacking energy: -68.917 Base-Backbone interact. energy: -0.011 local terms energy: -77.447429 where: bonds (distance) C4'-P energy: -13.665 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -16.860 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -19.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -250.822134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.822134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.822134 (E_RNA) where: Base-Base interactions energy: -190.361 where: short stacking energy: -71.325 Base-Backbone interact. energy: -0.124 local terms energy: -60.337382 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -13.075 flat angles C4'-P-C4' energy: -14.007 flat angles P-C4'-P energy: -1.353 tors. eta vs tors. theta energy: -16.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -239.183490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.183490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.183490 (E_RNA) where: Base-Base interactions energy: -172.207 where: short stacking energy: -72.065 Base-Backbone interact. energy: 1.260 local terms energy: -68.236437 where: bonds (distance) C4'-P energy: -6.444 bonds (distance) P-C4' energy: -14.852 flat angles C4'-P-C4' energy: -15.249 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -21.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -238.634078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.634078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.634078 (E_RNA) where: Base-Base interactions energy: -172.642 where: short stacking energy: -71.642 Base-Backbone interact. energy: -0.035 local terms energy: -65.956743 where: bonds (distance) C4'-P energy: -11.623 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -14.126 flat angles P-C4'-P energy: -5.323 tors. eta vs tors. theta energy: -18.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -231.033752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.033752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.033752 (E_RNA) where: Base-Base interactions energy: -160.784 where: short stacking energy: -62.713 Base-Backbone interact. energy: -0.009 local terms energy: -70.240667 where: bonds (distance) C4'-P energy: -10.716 bonds (distance) P-C4' energy: -12.509 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -22.361 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: 7 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -88.679322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.679322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.679322 (E_RNA) where: Base-Base interactions energy: -40.924 where: short stacking energy: -40.924 Base-Backbone interact. energy: -0.096 local terms energy: -47.659740 where: bonds (distance) C4'-P energy: -10.799 bonds (distance) P-C4' energy: -11.162 flat angles C4'-P-C4' energy: -8.630 flat angles P-C4'-P energy: -9.431 tors. eta vs tors. theta energy: -7.639 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: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -87.684135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.684135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.684135 (E_RNA) where: Base-Base interactions energy: -45.599 where: short stacking energy: -30.060 Base-Backbone interact. energy: -0.418 local terms energy: -41.667704 where: bonds (distance) C4'-P energy: -16.180 bonds (distance) P-C4' energy: -13.326 flat angles C4'-P-C4' energy: -8.408 flat angles P-C4'-P energy: 1.150 tors. eta vs tors. theta energy: -4.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -264.916173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.916173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.916173 (E_RNA) where: Base-Base interactions energy: -192.570 where: short stacking energy: -78.746 Base-Backbone interact. energy: -0.012 local terms energy: -72.333698 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -14.222 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -4.928 tors. eta vs tors. theta energy: -23.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -261.873839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.873839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.873839 (E_RNA) where: Base-Base interactions energy: -189.585 where: short stacking energy: -73.899 Base-Backbone interact. energy: -0.107 local terms energy: -72.181265 where: bonds (distance) C4'-P energy: -10.008 bonds (distance) P-C4' energy: -15.161 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -17.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -255.145200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.145200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.145200 (E_RNA) where: Base-Base interactions energy: -182.923 where: short stacking energy: -71.210 Base-Backbone interact. energy: -0.362 local terms energy: -71.860475 where: bonds (distance) C4'-P energy: -8.418 bonds (distance) P-C4' energy: -16.156 flat angles C4'-P-C4' energy: -14.708 flat angles P-C4'-P energy: -13.237 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: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -243.110678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.110678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.110678 (E_RNA) where: Base-Base interactions energy: -162.574 where: short stacking energy: -71.657 Base-Backbone interact. energy: -0.015 local terms energy: -80.522173 where: bonds (distance) C4'-P energy: -14.686 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -13.542 flat angles P-C4'-P energy: -14.297 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: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -253.509212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.509212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.509212 (E_RNA) where: Base-Base interactions energy: -186.948 where: short stacking energy: -69.151 Base-Backbone interact. energy: -0.136 local terms energy: -66.425308 where: bonds (distance) C4'-P energy: -11.988 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -11.041 flat angles P-C4'-P energy: -10.477 tors. eta vs tors. theta energy: -16.583 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: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -241.126428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.126428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.126428 (E_RNA) where: Base-Base interactions energy: -180.778 where: short stacking energy: -67.377 Base-Backbone interact. energy: -0.145 local terms energy: -60.203434 where: bonds (distance) C4'-P energy: -10.069 bonds (distance) P-C4' energy: -10.392 flat angles C4'-P-C4' energy: -15.338 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -13.850 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: 302 Temperature: 1.200000 Total energy: -230.938380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.938380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.938380 (E_RNA) where: Base-Base interactions energy: -163.588 where: short stacking energy: -71.135 Base-Backbone interact. energy: -0.000 local terms energy: -67.350198 where: bonds (distance) C4'-P energy: -11.007 bonds (distance) P-C4' energy: -12.849 flat angles C4'-P-C4' energy: -13.603 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -19.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -233.482842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.482842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.482842 (E_RNA) where: Base-Base interactions energy: -172.485 where: short stacking energy: -69.491 Base-Backbone interact. energy: -0.070 local terms energy: -60.928230 where: bonds (distance) C4'-P energy: -11.921 bonds (distance) P-C4' energy: -9.084 flat angles C4'-P-C4' energy: -12.689 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -16.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -83.367450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.367450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.367450 (E_RNA) where: Base-Base interactions energy: -30.536 where: short stacking energy: -27.545 Base-Backbone interact. energy: -0.342 local terms energy: -52.488772 where: bonds (distance) C4'-P energy: -11.853 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -11.798 flat angles P-C4'-P energy: -5.875 tors. eta vs tors. theta energy: -5.957 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: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -82.660661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.660661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.660661 (E_RNA) where: Base-Base interactions energy: -33.201 where: short stacking energy: -25.355 Base-Backbone interact. energy: -0.030 local terms energy: -49.428949 where: bonds (distance) C4'-P energy: -13.651 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -8.356 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -1.298 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: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -268.961481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.961481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.961481 (E_RNA) where: Base-Base interactions energy: -196.670 where: short stacking energy: -78.764 Base-Backbone interact. energy: 0.045 local terms energy: -72.335715 where: bonds (distance) C4'-P energy: -11.034 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -5.979 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: 2, replica: 6 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -260.749718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.749718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.749718 (E_RNA) where: Base-Base interactions energy: -193.288 where: short stacking energy: -70.980 Base-Backbone interact. energy: -0.109 local terms energy: -67.352803 where: bonds (distance) C4'-P energy: -10.858 bonds (distance) P-C4' energy: -13.258 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -9.064 tors. eta vs tors. theta energy: -18.855 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: 5 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -260.448226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.448226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.448226 (E_RNA) where: Base-Base interactions energy: -190.826 where: short stacking energy: -82.810 Base-Backbone interact. energy: -0.010 local terms energy: -69.612068 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -12.792 flat angles C4'-P-C4' energy: -13.058 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -18.527 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: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -250.200231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.200231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.200231 (E_RNA) where: Base-Base interactions energy: -177.311 where: short stacking energy: -66.910 Base-Backbone interact. energy: -0.190 local terms energy: -72.698561 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -16.618 flat angles C4'-P-C4' energy: -14.256 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -15.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -251.331943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.331943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.331943 (E_RNA) where: Base-Base interactions energy: -174.185 where: short stacking energy: -69.589 Base-Backbone interact. energy: -0.103 local terms energy: -77.043486 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -12.574 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -21.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -250.511716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.511716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.511716 (E_RNA) where: Base-Base interactions energy: -178.408 where: short stacking energy: -69.074 Base-Backbone interact. energy: -0.584 local terms energy: -71.519659 where: bonds (distance) C4'-P energy: -15.250 bonds (distance) P-C4' energy: -14.193 flat angles C4'-P-C4' energy: -13.499 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -16.184 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: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -237.307925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.307925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.307925 (E_RNA) where: Base-Base interactions energy: -176.561 where: short stacking energy: -63.357 Base-Backbone interact. energy: -0.028 local terms energy: -60.718970 where: bonds (distance) C4'-P energy: -12.508 bonds (distance) P-C4' energy: -10.228 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -10.286 tors. eta vs tors. theta energy: -10.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -248.596308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.596308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.596308 (E_RNA) where: Base-Base interactions energy: -171.418 where: short stacking energy: -72.944 Base-Backbone interact. energy: -0.001 local terms energy: -77.177639 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -11.907 flat angles C4'-P-C4' energy: -15.511 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -19.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -85.517671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.517671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.517671 (E_RNA) where: Base-Base interactions energy: -29.680 where: short stacking energy: -29.680 Base-Backbone interact. energy: -0.014 local terms energy: -55.823440 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -14.332 flat angles C4'-P-C4' energy: -15.830 flat angles P-C4'-P energy: -5.605 tors. eta vs tors. theta energy: -4.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -83.194682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.194682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.194682 (E_RNA) where: Base-Base interactions energy: -38.726 where: short stacking energy: -20.542 Base-Backbone interact. energy: 0.071 local terms energy: -44.538970 where: bonds (distance) C4'-P energy: -13.789 bonds (distance) P-C4' energy: -14.882 flat angles C4'-P-C4' energy: -8.011 flat angles P-C4'-P energy: -7.342 tors. eta vs tors. theta energy: -0.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -264.280575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.280575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.280575 (E_RNA) where: Base-Base interactions energy: -181.880 where: short stacking energy: -72.362 Base-Backbone interact. energy: -0.366 local terms energy: -82.033919 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -13.299 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: 2, replica: 6 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -255.562775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.562775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.562775 (E_RNA) where: Base-Base interactions energy: -186.358 where: short stacking energy: -72.947 Base-Backbone interact. energy: -0.125 local terms energy: -69.079532 where: bonds (distance) C4'-P energy: -15.033 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -12.381 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -13.548 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: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -259.510241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.510241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.510241 (E_RNA) where: Base-Base interactions energy: -182.993 where: short stacking energy: -71.657 Base-Backbone interact. energy: -0.393 local terms energy: -76.123734 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -16.369 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: -18.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -258.211332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.211332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.211332 (E_RNA) where: Base-Base interactions energy: -186.790 where: short stacking energy: -72.709 Base-Backbone interact. energy: -0.065 local terms energy: -71.356683 where: bonds (distance) C4'-P energy: -11.607 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -13.241 flat angles P-C4'-P energy: -5.967 tors. eta vs tors. theta energy: -23.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -248.571744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.571744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.571744 (E_RNA) where: Base-Base interactions energy: -180.748 where: short stacking energy: -65.989 Base-Backbone interact. energy: -0.244 local terms energy: -67.579348 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -13.096 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -15.442 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: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -243.314394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.314394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.314394 (E_RNA) where: Base-Base interactions energy: -172.530 where: short stacking energy: -72.945 Base-Backbone interact. energy: -0.036 local terms energy: -70.748177 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -12.137 flat angles C4'-P-C4' energy: -13.594 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -20.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -238.939965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.939965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.939965 (E_RNA) where: Base-Base interactions energy: -170.315 where: short stacking energy: -63.635 Base-Backbone interact. energy: -0.211 local terms energy: -68.413073 where: bonds (distance) C4'-P energy: -12.443 bonds (distance) P-C4' energy: -10.531 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -9.621 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: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -224.162043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.162043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.162043 (E_RNA) where: Base-Base interactions energy: -161.953 where: short stacking energy: -57.376 Base-Backbone interact. energy: 3.143 local terms energy: -65.351843 where: bonds (distance) C4'-P energy: -11.905 bonds (distance) P-C4' energy: -15.039 flat angles C4'-P-C4' energy: -15.287 flat angles P-C4'-P energy: -10.614 tors. eta vs tors. theta energy: -12.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -99.300828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.300828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.300828 (E_RNA) where: Base-Base interactions energy: -47.220 where: short stacking energy: -30.650 Base-Backbone interact. energy: -0.156 local terms energy: -51.924861 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -12.672 flat angles C4'-P-C4' energy: -13.726 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -3.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -122.876036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.876036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.876036 (E_RNA) where: Base-Base interactions energy: -72.802 where: short stacking energy: -35.308 Base-Backbone interact. energy: -0.340 local terms energy: -49.733769 where: bonds (distance) C4'-P energy: -11.234 bonds (distance) P-C4' energy: -14.887 flat angles C4'-P-C4' energy: -12.051 flat angles P-C4'-P energy: -5.536 tors. eta vs tors. theta energy: -6.026 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: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -263.744589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.744589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.744589 (E_RNA) where: Base-Base interactions energy: -182.872 where: short stacking energy: -75.656 Base-Backbone interact. energy: -0.037 local terms energy: -80.835753 where: bonds (distance) C4'-P energy: -13.492 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -9.342 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: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -267.361097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.361097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.361097 (E_RNA) where: Base-Base interactions energy: -188.094 where: short stacking energy: -74.022 Base-Backbone interact. energy: -0.667 local terms energy: -78.600097 where: bonds (distance) C4'-P energy: -17.203 bonds (distance) P-C4' energy: -13.841 flat angles C4'-P-C4' energy: -16.388 flat angles P-C4'-P energy: -12.043 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: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -253.292960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.292960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.292960 (E_RNA) where: Base-Base interactions energy: -187.625 where: short stacking energy: -67.891 Base-Backbone interact. energy: -0.087 local terms energy: -65.581590 where: bonds (distance) C4'-P energy: -14.471 bonds (distance) P-C4' energy: -13.271 flat angles C4'-P-C4' energy: -14.343 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -13.680 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: 4, replica: 3 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -249.986815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.986815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.986815 (E_RNA) where: Base-Base interactions energy: -177.075 where: short stacking energy: -64.610 Base-Backbone interact. energy: -0.155 local terms energy: -72.757260 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -15.964 flat angles C4'-P-C4' energy: -16.693 flat angles P-C4'-P energy: -7.612 tors. eta vs tors. theta energy: -17.284 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: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -246.124034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.124034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.124034 (E_RNA) where: Base-Base interactions energy: -175.143 where: short stacking energy: -71.212 Base-Backbone interact. energy: -0.010 local terms energy: -70.970299 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -12.896 flat angles P-C4'-P energy: -8.281 tors. eta vs tors. theta energy: -17.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -247.630924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.630924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.630924 (E_RNA) where: Base-Base interactions energy: -175.317 where: short stacking energy: -63.825 Base-Backbone interact. energy: 0.126 local terms energy: -72.440074 where: bonds (distance) C4'-P energy: -14.102 bonds (distance) P-C4' energy: -13.967 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -11.410 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: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -243.689512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.689512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.689512 (E_RNA) where: Base-Base interactions energy: -167.191 where: short stacking energy: -68.240 Base-Backbone interact. energy: -0.123 local terms energy: -76.375021 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -13.673 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -20.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -232.613127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.613127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.613127 (E_RNA) where: Base-Base interactions energy: -164.412 where: short stacking energy: -61.195 Base-Backbone interact. energy: -0.928 local terms energy: -67.273593 where: bonds (distance) C4'-P energy: -11.823 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -14.217 flat angles P-C4'-P energy: -8.692 tors. eta vs tors. theta energy: -17.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -88.292788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.292788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.292788 (E_RNA) where: Base-Base interactions energy: -36.317 where: short stacking energy: -24.064 Base-Backbone interact. energy: 1.996 local terms energy: -53.972296 where: bonds (distance) C4'-P energy: -12.721 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -12.422 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: 2.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -180.891862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.891862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.891862 (E_RNA) where: Base-Base interactions energy: -125.202 where: short stacking energy: -50.390 Base-Backbone interact. energy: -0.093 local terms energy: -55.596913 where: bonds (distance) C4'-P energy: -7.772 bonds (distance) P-C4' energy: -13.042 flat angles C4'-P-C4' energy: -12.896 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -12.557 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: 2 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -272.388679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.388679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.388679 (E_RNA) where: Base-Base interactions energy: -194.847 where: short stacking energy: -75.148 Base-Backbone interact. energy: -0.003 local terms energy: -77.538835 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -7.600 tors. eta vs tors. theta energy: -20.569 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: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -254.791437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.791437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.791437 (E_RNA) where: Base-Base interactions energy: -176.261 where: short stacking energy: -78.337 Base-Backbone interact. energy: -0.003 local terms energy: -78.527878 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -13.011 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: -20.210 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: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -250.230914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.230914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.230914 (E_RNA) where: Base-Base interactions energy: -180.548 where: short stacking energy: -68.660 Base-Backbone interact. energy: 0.953 local terms energy: -70.635700 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -12.403 flat angles P-C4'-P energy: -8.123 tors. eta vs tors. theta energy: -15.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -248.519036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.519036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.519036 (E_RNA) where: Base-Base interactions energy: -180.877 where: short stacking energy: -77.647 Base-Backbone interact. energy: -0.032 local terms energy: -67.609602 where: bonds (distance) C4'-P energy: -8.699 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -15.094 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: -16.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -245.122260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.122260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.122260 (E_RNA) where: Base-Base interactions energy: -184.314 where: short stacking energy: -64.291 Base-Backbone interact. energy: -0.141 local terms energy: -60.666560 where: bonds (distance) C4'-P energy: -10.970 bonds (distance) P-C4' energy: -11.252 flat angles C4'-P-C4' energy: -12.237 flat angles P-C4'-P energy: -11.901 tors. eta vs tors. theta energy: -14.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -239.049527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.049527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.049527 (E_RNA) where: Base-Base interactions energy: -167.338 where: short stacking energy: -69.267 Base-Backbone interact. energy: -0.006 local terms energy: -71.704937 where: bonds (distance) C4'-P energy: -11.793 bonds (distance) P-C4' energy: -16.580 flat angles C4'-P-C4' energy: -14.953 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -18.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -241.727354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.727354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.727354 (E_RNA) where: Base-Base interactions energy: -173.602 where: short stacking energy: -69.678 Base-Backbone interact. energy: -0.100 local terms energy: -68.025044 where: bonds (distance) C4'-P energy: -11.135 bonds (distance) P-C4' energy: -13.411 flat angles C4'-P-C4' energy: -13.648 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -19.971 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: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -210.716064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.716064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.716064 (E_RNA) where: Base-Base interactions energy: -142.882 where: short stacking energy: -64.028 Base-Backbone interact. energy: -0.083 local terms energy: -67.750895 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -12.415 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: -14.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -219.585895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.585895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.585895 (E_RNA) where: Base-Base interactions energy: -155.102 where: short stacking energy: -57.221 Base-Backbone interact. energy: 0.221 local terms energy: -64.703966 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -12.183 flat angles C4'-P-C4' energy: -13.742 flat angles P-C4'-P energy: -7.816 tors. eta vs tors. theta energy: -18.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -80.578707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.578707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.578707 (E_RNA) where: Base-Base interactions energy: -37.526 where: short stacking energy: -25.817 Base-Backbone interact. energy: -0.359 local terms energy: -42.693971 where: bonds (distance) C4'-P energy: -7.438 bonds (distance) P-C4' energy: -14.209 flat angles C4'-P-C4' energy: -13.202 flat angles P-C4'-P energy: -7.213 tors. eta vs tors. theta energy: -0.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -276.187622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.187622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.187622 (E_RNA) where: Base-Base interactions energy: -202.284 where: short stacking energy: -77.870 Base-Backbone interact. energy: -0.168 local terms energy: -73.735399 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -15.585 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -5.854 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: 2, replica: 9 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -259.671120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.671120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.671120 (E_RNA) where: Base-Base interactions energy: -182.476 where: short stacking energy: -74.506 Base-Backbone interact. energy: -0.256 local terms energy: -76.939707 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -15.570 flat angles P-C4'-P energy: -8.857 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: 3, replica: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -251.679135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.679135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.679135 (E_RNA) where: Base-Base interactions energy: -176.334 where: short stacking energy: -64.460 Base-Backbone interact. energy: -0.014 local terms energy: -75.331489 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -15.001 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -15.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -250.196380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.196380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.196380 (E_RNA) where: Base-Base interactions energy: -183.210 where: short stacking energy: -67.660 Base-Backbone interact. energy: -0.158 local terms energy: -66.828212 where: bonds (distance) C4'-P energy: -8.854 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -14.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -251.635906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.635906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.635906 (E_RNA) where: Base-Base interactions energy: -182.926 where: short stacking energy: -68.795 Base-Backbone interact. energy: -0.180 local terms energy: -68.529967 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -13.870 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -13.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -246.835450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.835450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.835450 (E_RNA) where: Base-Base interactions energy: -173.290 where: short stacking energy: -63.138 Base-Backbone interact. energy: -0.008 local terms energy: -73.537663 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -14.468 flat angles C4'-P-C4' energy: -14.016 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -15.554 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: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -230.888399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.888399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.888399 (E_RNA) where: Base-Base interactions energy: -161.987 where: short stacking energy: -66.073 Base-Backbone interact. energy: -0.205 local terms energy: -68.696415 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -12.400 flat angles P-C4'-P energy: -9.288 tors. eta vs tors. theta energy: -19.538 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: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -234.250759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.250759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.250759 (E_RNA) where: Base-Base interactions energy: -166.393 where: short stacking energy: -68.342 Base-Backbone interact. energy: 0.283 local terms energy: -68.140598 where: bonds (distance) C4'-P energy: -8.924 bonds (distance) P-C4' energy: -12.636 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -19.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -221.889171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.889171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.889171 (E_RNA) where: Base-Base interactions energy: -159.594 where: short stacking energy: -62.780 Base-Backbone interact. energy: -0.003 local terms energy: -62.291903 where: bonds (distance) C4'-P energy: -9.500 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -10.806 flat angles P-C4'-P energy: -5.696 tors. eta vs tors. theta energy: -19.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -75.142127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.142127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.142127 (E_RNA) where: Base-Base interactions energy: -32.782 where: short stacking energy: -26.909 Base-Backbone interact. energy: -0.110 local terms energy: -42.249459 where: bonds (distance) C4'-P energy: -12.563 bonds (distance) P-C4' energy: -8.557 flat angles C4'-P-C4' energy: -14.922 flat angles P-C4'-P energy: -7.330 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: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -260.969660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.969660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.969660 (E_RNA) where: Base-Base interactions energy: -178.960 where: short stacking energy: -77.960 Base-Backbone interact. energy: -0.005 local terms energy: -82.004249 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -11.934 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: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -261.271401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.271401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.271401 (E_RNA) where: Base-Base interactions energy: -189.005 where: short stacking energy: -72.390 Base-Backbone interact. energy: -0.051 local terms energy: -72.215301 where: bonds (distance) C4'-P energy: -13.358 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -14.318 flat angles P-C4'-P energy: -8.153 tors. eta vs tors. theta energy: -22.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -254.593387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.593387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.593387 (E_RNA) where: Base-Base interactions energy: -180.553 where: short stacking energy: -66.001 Base-Backbone interact. energy: -0.093 local terms energy: -73.947119 where: bonds (distance) C4'-P energy: -11.042 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: -17.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -258.275442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.275442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.275442 (E_RNA) where: Base-Base interactions energy: -185.538 where: short stacking energy: -65.542 Base-Backbone interact. energy: -0.114 local terms energy: -72.623611 where: bonds (distance) C4'-P energy: -12.568 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -14.725 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: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -255.216209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.216209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.216209 (E_RNA) where: Base-Base interactions energy: -180.654 where: short stacking energy: -70.376 Base-Backbone interact. energy: -0.364 local terms energy: -74.198090 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -13.838 flat angles P-C4'-P energy: -8.085 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: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -255.553490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.553490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.553490 (E_RNA) where: Base-Base interactions energy: -194.225 where: short stacking energy: -72.714 Base-Backbone interact. energy: -0.074 local terms energy: -61.253706 where: bonds (distance) C4'-P energy: -10.543 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -12.713 flat angles P-C4'-P energy: -5.174 tors. eta vs tors. theta energy: -16.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -238.078981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.078981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.078981 (E_RNA) where: Base-Base interactions energy: -175.405 where: short stacking energy: -71.221 Base-Backbone interact. energy: -0.002 local terms energy: -62.672496 where: bonds (distance) C4'-P energy: -10.892 bonds (distance) P-C4' energy: -12.750 flat angles C4'-P-C4' energy: -9.542 flat angles P-C4'-P energy: -10.124 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: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -238.756000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.756000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.756000 (E_RNA) where: Base-Base interactions energy: -171.309 where: short stacking energy: -69.303 Base-Backbone interact. energy: -0.166 local terms energy: -67.280304 where: bonds (distance) C4'-P energy: -11.080 bonds (distance) P-C4' energy: -11.530 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -19.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -220.864937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.864937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.864937 (E_RNA) where: Base-Base interactions energy: -158.424 where: short stacking energy: -64.911 Base-Backbone interact. energy: -0.108 local terms energy: -62.333845 where: bonds (distance) C4'-P energy: -8.297 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -13.038 flat angles P-C4'-P energy: -9.147 tors. eta vs tors. theta energy: -17.008 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: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -88.658330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.658330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.658330 (E_RNA) where: Base-Base interactions energy: -42.553 where: short stacking energy: -33.613 Base-Backbone interact. energy: -0.032 local terms energy: -46.073203 where: bonds (distance) C4'-P energy: -6.219 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -13.314 flat angles P-C4'-P energy: -4.175 tors. eta vs tors. theta energy: -6.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -264.467616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.467616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.467616 (E_RNA) where: Base-Base interactions energy: -185.240 where: short stacking energy: -74.268 Base-Backbone interact. energy: -0.017 local terms energy: -79.210669 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -18.825 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: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -267.748646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.748646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.748646 (E_RNA) where: Base-Base interactions energy: -195.318 where: short stacking energy: -77.862 Base-Backbone interact. energy: -0.010 local terms energy: -72.419890 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -13.204 flat angles P-C4'-P energy: -7.834 tors. eta vs tors. theta energy: -21.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -253.228145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.228145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.228145 (E_RNA) where: Base-Base interactions energy: -176.341 where: short stacking energy: -68.306 Base-Backbone interact. energy: -0.192 local terms energy: -76.694261 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -16.246 flat angles C4'-P-C4' energy: -14.972 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -18.134 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: 4, replica: 6 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -248.494317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.494317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.494317 (E_RNA) where: Base-Base interactions energy: -175.308 where: short stacking energy: -61.733 Base-Backbone interact. energy: -0.197 local terms energy: -72.989371 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -13.875 flat angles P-C4'-P energy: -12.606 tors. eta vs tors. theta energy: -17.380 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: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -256.029032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.029032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.029032 (E_RNA) where: Base-Base interactions energy: -175.684 where: short stacking energy: -70.911 Base-Backbone interact. energy: -0.002 local terms energy: -80.342254 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -15.033 flat angles P-C4'-P energy: -10.485 tors. eta vs tors. theta energy: -20.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -231.193277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.193277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.193277 (E_RNA) where: Base-Base interactions energy: -169.497 where: short stacking energy: -63.937 Base-Backbone interact. energy: -0.175 local terms energy: -61.521352 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -12.541 flat angles C4'-P-C4' energy: -13.782 flat angles P-C4'-P energy: -10.539 tors. eta vs tors. theta energy: -10.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -237.361437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.361437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.361437 (E_RNA) where: Base-Base interactions energy: -173.485 where: short stacking energy: -76.540 Base-Backbone interact. energy: -0.129 local terms energy: -63.747184 where: bonds (distance) C4'-P energy: -9.085 bonds (distance) P-C4' energy: -12.361 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -18.520 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: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -225.966960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.966960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.966960 (E_RNA) where: Base-Base interactions energy: -168.192 where: short stacking energy: -61.738 Base-Backbone interact. energy: -0.315 local terms energy: -57.460640 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -11.796 flat angles C4'-P-C4' energy: -10.983 flat angles P-C4'-P energy: -4.170 tors. eta vs tors. theta energy: -16.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -230.084469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.084469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.084469 (E_RNA) where: Base-Base interactions energy: -166.714 where: short stacking energy: -68.182 Base-Backbone interact. energy: -0.087 local terms energy: -63.283306 where: bonds (distance) C4'-P energy: -11.399 bonds (distance) P-C4' energy: -15.715 flat angles C4'-P-C4' energy: -10.979 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -14.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -88.691037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.691037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.691037 (E_RNA) where: Base-Base interactions energy: -31.231 where: short stacking energy: -30.678 Base-Backbone interact. energy: -0.102 local terms energy: -57.358470 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -14.290 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -5.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -279.232159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.232159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.232159 (E_RNA) where: Base-Base interactions energy: -204.167 where: short stacking energy: -80.459 Base-Backbone interact. energy: -0.004 local terms energy: -75.061523 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -4.742 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: 2, replica: 9 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -261.588575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.588575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.588575 (E_RNA) where: Base-Base interactions energy: -184.149 where: short stacking energy: -71.468 Base-Backbone interact. energy: -0.388 local terms energy: -77.051249 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -16.972 flat angles P-C4'-P energy: -6.996 tors. eta vs tors. theta energy: -21.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -249.176410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.176410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.176410 (E_RNA) where: Base-Base interactions energy: -175.154 where: short stacking energy: -66.287 Base-Backbone interact. energy: -0.119 local terms energy: -73.902697 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -16.660 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -13.295 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: 4, replica: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -253.112980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.112980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.112980 (E_RNA) where: Base-Base interactions energy: -181.193 where: short stacking energy: -68.023 Base-Backbone interact. energy: -0.140 local terms energy: -71.779426 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -12.825 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -17.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -261.967547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.967547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.967547 (E_RNA) where: Base-Base interactions energy: -188.319 where: short stacking energy: -76.130 Base-Backbone interact. energy: -0.087 local terms energy: -73.561585 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -15.237 flat angles C4'-P-C4' energy: -14.898 flat angles P-C4'-P energy: -8.562 tors. eta vs tors. theta energy: -20.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -246.222795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.222795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.222795 (E_RNA) where: Base-Base interactions energy: -181.515 where: short stacking energy: -63.831 Base-Backbone interact. energy: -0.255 local terms energy: -64.452841 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -14.219 flat angles P-C4'-P energy: -6.728 tors. eta vs tors. theta energy: -13.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -238.369953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.369953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.369953 (E_RNA) where: Base-Base interactions energy: -172.792 where: short stacking energy: -68.129 Base-Backbone interact. energy: 0.651 local terms energy: -66.228934 where: bonds (distance) C4'-P energy: -9.329 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -16.423 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: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -234.736057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.736057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.736057 (E_RNA) where: Base-Base interactions energy: -165.926 where: short stacking energy: -68.213 Base-Backbone interact. energy: -0.000 local terms energy: -68.810249 where: bonds (distance) C4'-P energy: -10.771 bonds (distance) P-C4' energy: -16.190 flat angles C4'-P-C4' energy: -14.261 flat angles P-C4'-P energy: -10.105 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: 9, replica: 5 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -223.575206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.575206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.575206 (E_RNA) where: Base-Base interactions energy: -156.446 where: short stacking energy: -71.490 Base-Backbone interact. energy: -0.158 local terms energy: -66.970499 where: bonds (distance) C4'-P energy: -14.082 bonds (distance) P-C4' energy: -9.493 flat angles C4'-P-C4' energy: -14.682 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -18.343 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: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -85.752069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.752069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.752069 (E_RNA) where: Base-Base interactions energy: -38.793 where: short stacking energy: -23.947 Base-Backbone interact. energy: -0.968 local terms energy: -45.990662 where: bonds (distance) C4'-P energy: -11.345 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -11.733 flat angles P-C4'-P energy: -6.832 tors. eta vs tors. theta energy: -0.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -273.929830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.929830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.929830 (E_RNA) where: Base-Base interactions energy: -201.934 where: short stacking energy: -78.059 Base-Backbone interact. energy: -0.149 local terms energy: -71.846942 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -10.930 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -20.541 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: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -258.137593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.137593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.137593 (E_RNA) where: Base-Base interactions energy: -197.707 where: short stacking energy: -66.494 Base-Backbone interact. energy: -0.111 local terms energy: -60.319316 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -14.317 flat angles P-C4'-P energy: 5.238 tors. eta vs tors. theta energy: -20.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -260.768293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.768293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.768293 (E_RNA) where: Base-Base interactions energy: -200.799 where: short stacking energy: -67.549 Base-Backbone interact. energy: -0.200 local terms energy: -59.769723 where: bonds (distance) C4'-P energy: -13.142 bonds (distance) P-C4' energy: -13.371 flat angles C4'-P-C4' energy: -13.228 flat angles P-C4'-P energy: -1.737 tors. eta vs tors. theta energy: -18.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -253.169425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.169425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.169425 (E_RNA) where: Base-Base interactions energy: -181.267 where: short stacking energy: -65.385 Base-Backbone interact. energy: -0.910 local terms energy: -70.992612 where: bonds (distance) C4'-P energy: -12.328 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -7.875 tors. eta vs tors. theta energy: -15.851 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: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -246.038683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.038683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.038683 (E_RNA) where: Base-Base interactions energy: -178.512 where: short stacking energy: -71.963 Base-Backbone interact. energy: -0.257 local terms energy: -67.268840 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -12.084 flat angles C4'-P-C4' energy: -10.755 flat angles P-C4'-P energy: -8.565 tors. eta vs tors. theta energy: -19.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -238.235544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.235544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.235544 (E_RNA) where: Base-Base interactions energy: -170.883 where: short stacking energy: -62.313 Base-Backbone interact. energy: -0.124 local terms energy: -67.228677 where: bonds (distance) C4'-P energy: -11.681 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -8.879 tors. eta vs tors. theta energy: -14.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -238.469917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.469917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.469917 (E_RNA) where: Base-Base interactions energy: -166.972 where: short stacking energy: -69.358 Base-Backbone interact. energy: -0.025 local terms energy: -71.473330 where: bonds (distance) C4'-P energy: -9.238 bonds (distance) P-C4' energy: -14.547 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -20.197 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: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -225.061734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.061734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.061734 (E_RNA) where: Base-Base interactions energy: -159.215 where: short stacking energy: -66.237 Base-Backbone interact. energy: -0.013 local terms energy: -65.833741 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -4.149 tors. eta vs tors. theta energy: -17.463 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: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -239.672515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.672515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.672515 (E_RNA) where: Base-Base interactions energy: -169.045 where: short stacking energy: -70.441 Base-Backbone interact. energy: -0.159 local terms energy: -70.468509 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -11.759 flat angles C4'-P-C4' energy: -16.190 flat angles P-C4'-P energy: -8.524 tors. eta vs tors. theta energy: -20.196 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: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -83.323759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.323759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.323759 (E_RNA) where: Base-Base interactions energy: -33.669 where: short stacking energy: -32.721 Base-Backbone interact. energy: -0.179 local terms energy: -49.476311 where: bonds (distance) C4'-P energy: -12.500 bonds (distance) P-C4' energy: -13.341 flat angles C4'-P-C4' energy: -11.335 flat angles P-C4'-P energy: -5.688 tors. eta vs tors. theta energy: -6.613 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: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -277.366214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.366214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.366214 (E_RNA) where: Base-Base interactions energy: -202.752 where: short stacking energy: -81.022 Base-Backbone interact. energy: -0.014 local terms energy: -74.600453 where: bonds (distance) C4'-P energy: -13.035 bonds (distance) P-C4' energy: -17.300 flat angles C4'-P-C4' energy: -16.700 flat angles P-C4'-P energy: -5.637 tors. eta vs tors. theta energy: -21.928 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: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -255.275170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.275170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.275170 (E_RNA) where: Base-Base interactions energy: -182.289 where: short stacking energy: -69.322 Base-Backbone interact. energy: -0.072 local terms energy: -72.914024 where: bonds (distance) C4'-P energy: -14.946 bonds (distance) P-C4' energy: -16.161 flat angles C4'-P-C4' energy: -14.034 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -15.234 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: 312 Temperature: 1.000000 Total energy: -262.297206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.297206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.297206 (E_RNA) where: Base-Base interactions energy: -186.564 where: short stacking energy: -69.645 Base-Backbone interact. energy: -0.889 local terms energy: -74.844636 where: bonds (distance) C4'-P energy: -13.725 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: -15.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -266.285000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.285000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.285000 (E_RNA) where: Base-Base interactions energy: -195.844 where: short stacking energy: -74.603 Base-Backbone interact. energy: -0.076 local terms energy: -70.364670 where: bonds (distance) C4'-P energy: -13.060 bonds (distance) P-C4' energy: -10.661 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -6.010 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: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -245.117976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.117976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.117976 (E_RNA) where: Base-Base interactions energy: -179.424 where: short stacking energy: -61.860 Base-Backbone interact. energy: -0.099 local terms energy: -65.594668 where: bonds (distance) C4'-P energy: -13.810 bonds (distance) P-C4' energy: -10.235 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -13.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -241.155830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.155830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.155830 (E_RNA) where: Base-Base interactions energy: -176.942 where: short stacking energy: -66.703 Base-Backbone interact. energy: -0.134 local terms energy: -64.079559 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -10.691 flat angles C4'-P-C4' energy: -14.380 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -14.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -242.664471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.664471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.664471 (E_RNA) where: Base-Base interactions energy: -167.922 where: short stacking energy: -66.854 Base-Backbone interact. energy: -0.042 local terms energy: -74.699980 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -11.996 flat angles C4'-P-C4' energy: -16.117 flat angles P-C4'-P energy: -15.116 tors. eta vs tors. theta energy: -17.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -235.914362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.914362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.914362 (E_RNA) where: Base-Base interactions energy: -168.800 where: short stacking energy: -67.264 Base-Backbone interact. energy: -0.095 local terms energy: -67.018911 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -4.399 flat angles C4'-P-C4' energy: -16.946 flat angles P-C4'-P energy: -11.697 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: 9, replica: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -235.529037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.529037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.529037 (E_RNA) where: Base-Base interactions energy: -166.881 where: short stacking energy: -68.617 Base-Backbone interact. energy: -0.007 local terms energy: -68.641543 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -13.016 flat angles P-C4'-P energy: -7.800 tors. eta vs tors. theta energy: -16.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -76.353395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.353395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.353395 (E_RNA) where: Base-Base interactions energy: -31.567 where: short stacking energy: -27.277 Base-Backbone interact. energy: 0.337 local terms energy: -45.123175 where: bonds (distance) C4'-P energy: -8.845 bonds (distance) P-C4' energy: -13.301 flat angles C4'-P-C4' energy: -14.213 flat angles P-C4'-P energy: -5.925 tors. eta vs tors. theta energy: -2.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -273.419996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.419996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.419996 (E_RNA) where: Base-Base interactions energy: -201.872 where: short stacking energy: -78.780 Base-Backbone interact. energy: -0.108 local terms energy: -71.440087 where: bonds (distance) C4'-P energy: -11.076 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -7.851 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: 2, replica: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -260.551123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.551123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.551123 (E_RNA) where: Base-Base interactions energy: -183.362 where: short stacking energy: -68.497 Base-Backbone interact. energy: -0.087 local terms energy: -77.101982 where: bonds (distance) C4'-P energy: -13.307 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -14.857 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -17.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -267.994862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.994862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.994862 (E_RNA) where: Base-Base interactions energy: -198.767 where: short stacking energy: -69.433 Base-Backbone interact. energy: -0.097 local terms energy: -69.131167 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -5.570 tors. eta vs tors. theta energy: -17.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -247.376392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.376392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.376392 (E_RNA) where: Base-Base interactions energy: -175.722 where: short stacking energy: -67.023 Base-Backbone interact. energy: -0.084 local terms energy: -71.569855 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -18.243 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -14.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -247.139914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.139914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.139914 (E_RNA) where: Base-Base interactions energy: -180.551 where: short stacking energy: -67.741 Base-Backbone interact. energy: -0.530 local terms energy: -66.058533 where: bonds (distance) C4'-P energy: -12.638 bonds (distance) P-C4' energy: -15.036 flat angles C4'-P-C4' energy: -14.045 flat angles P-C4'-P energy: -6.271 tors. eta vs tors. theta energy: -18.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -252.182011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.182011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.182011 (E_RNA) where: Base-Base interactions energy: -184.031 where: short stacking energy: -74.239 Base-Backbone interact. energy: -0.117 local terms energy: -68.033219 where: bonds (distance) C4'-P energy: -12.045 bonds (distance) P-C4' energy: -13.693 flat angles C4'-P-C4' energy: -13.339 flat angles P-C4'-P energy: -8.818 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: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -244.557851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.557851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.557851 (E_RNA) where: Base-Base interactions energy: -182.782 where: short stacking energy: -64.693 Base-Backbone interact. energy: -0.086 local terms energy: -61.690080 where: bonds (distance) C4'-P energy: -12.133 bonds (distance) P-C4' energy: -13.856 flat angles C4'-P-C4' energy: -15.811 flat angles P-C4'-P energy: -5.240 tors. eta vs tors. theta energy: -14.650 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: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -239.323235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.323235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.323235 (E_RNA) where: Base-Base interactions energy: -172.656 where: short stacking energy: -67.024 Base-Backbone interact. energy: -0.724 local terms energy: -65.943251 where: bonds (distance) C4'-P energy: -11.969 bonds (distance) P-C4' energy: -10.780 flat angles C4'-P-C4' energy: -16.944 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -17.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -236.015706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.015706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.015706 (E_RNA) where: Base-Base interactions energy: -163.414 where: short stacking energy: -64.721 Base-Backbone interact. energy: -0.086 local terms energy: -72.515387 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -14.766 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -18.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -76.182192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.182192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.182192 (E_RNA) where: Base-Base interactions energy: -30.825 where: short stacking energy: -19.100 Base-Backbone interact. energy: -0.111 local terms energy: -45.245969 where: bonds (distance) C4'-P energy: -14.852 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -8.038 flat angles P-C4'-P energy: -8.350 tors. eta vs tors. theta energy: 2.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -278.171151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.171151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.171151 (E_RNA) where: Base-Base interactions energy: -197.603 where: short stacking energy: -77.436 Base-Backbone interact. energy: -0.258 local terms energy: -80.310203 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: -22.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -253.144847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.144847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.144847 (E_RNA) where: Base-Base interactions energy: -178.005 where: short stacking energy: -70.030 Base-Backbone interact. energy: -0.101 local terms energy: -75.038915 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -13.535 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -10.941 tors. eta vs tors. theta energy: -18.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -252.633804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.633804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.633804 (E_RNA) where: Base-Base interactions energy: -184.929 where: short stacking energy: -67.495 Base-Backbone interact. energy: -0.695 local terms energy: -67.010237 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -12.255 flat angles C4'-P-C4' energy: -13.387 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -13.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -258.413297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.413297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.413297 (E_RNA) where: Base-Base interactions energy: -191.633 where: short stacking energy: -65.394 Base-Backbone interact. energy: -0.086 local terms energy: -66.694687 where: bonds (distance) C4'-P energy: -13.899 bonds (distance) P-C4' energy: -12.836 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -5.410 tors. eta vs tors. theta energy: -17.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -243.759794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.759794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.759794 (E_RNA) where: Base-Base interactions energy: -167.536 where: short stacking energy: -71.519 Base-Backbone interact. energy: -0.096 local terms energy: -76.128684 where: bonds (distance) C4'-P energy: -12.356 bonds (distance) P-C4' energy: -13.634 flat angles C4'-P-C4' energy: -15.929 flat angles P-C4'-P energy: -13.666 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: 6, replica: 9 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -240.839572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.839572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.839572 (E_RNA) where: Base-Base interactions energy: -171.193 where: short stacking energy: -69.665 Base-Backbone interact. energy: -0.100 local terms energy: -69.546277 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -13.640 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -15.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -237.699052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.699052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.699052 (E_RNA) where: Base-Base interactions energy: -168.304 where: short stacking energy: -64.111 Base-Backbone interact. energy: -0.044 local terms energy: -69.350367 where: bonds (distance) C4'-P energy: -11.772 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -15.560 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -16.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -244.587596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.587596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.587596 (E_RNA) where: Base-Base interactions energy: -180.927 where: short stacking energy: -66.693 Base-Backbone interact. energy: -0.176 local terms energy: -63.484799 where: bonds (distance) C4'-P energy: -14.439 bonds (distance) P-C4' energy: -12.009 flat angles C4'-P-C4' energy: -15.476 flat angles P-C4'-P energy: -6.174 tors. eta vs tors. theta energy: -15.388 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: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -216.352161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.352161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.352161 (E_RNA) where: Base-Base interactions energy: -156.238 where: short stacking energy: -52.624 Base-Backbone interact. energy: -0.164 local terms energy: -59.950461 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -12.326 flat angles C4'-P-C4' energy: -11.782 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -9.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -78.846093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.846093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.846093 (E_RNA) where: Base-Base interactions energy: -32.088 where: short stacking energy: -28.623 Base-Backbone interact. energy: -0.093 local terms energy: -46.664707 where: bonds (distance) C4'-P energy: -11.626 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -10.226 flat angles P-C4'-P energy: -8.132 tors. eta vs tors. theta energy: -0.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -277.019406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.019406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.019406 (E_RNA) where: Base-Base interactions energy: -204.803 where: short stacking energy: -68.918 Base-Backbone interact. energy: -0.179 local terms energy: -72.037586 where: bonds (distance) C4'-P energy: -13.253 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -17.394 flat angles P-C4'-P energy: -7.360 tors. eta vs tors. theta energy: -19.560 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: 315 Temperature: 0.950000 Total energy: -265.158792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.158792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.158792 (E_RNA) where: Base-Base interactions energy: -190.907 where: short stacking energy: -64.907 Base-Backbone interact. energy: -0.241 local terms energy: -74.010910 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -16.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -256.540952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.540952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.540952 (E_RNA) where: Base-Base interactions energy: -188.250 where: short stacking energy: -70.143 Base-Backbone interact. energy: 1.443 local terms energy: -69.734029 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -13.306 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -15.984 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: 315 Temperature: 1.050000 Total energy: -246.043950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.043950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.043950 (E_RNA) where: Base-Base interactions energy: -180.100 where: short stacking energy: -73.496 Base-Backbone interact. energy: -0.353 local terms energy: -65.590737 where: bonds (distance) C4'-P energy: -12.501 bonds (distance) P-C4' energy: -7.453 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -5.961 tors. eta vs tors. theta energy: -21.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -247.265815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.265815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.265815 (E_RNA) where: Base-Base interactions energy: -180.353 where: short stacking energy: -67.845 Base-Backbone interact. energy: -0.065 local terms energy: -66.848021 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -10.173 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -16.369 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: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -246.752081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.752081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.752081 (E_RNA) where: Base-Base interactions energy: -173.500 where: short stacking energy: -59.977 Base-Backbone interact. energy: -0.040 local terms energy: -73.211806 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -8.199 tors. eta vs tors. theta energy: -18.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -241.976845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.976845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.976845 (E_RNA) where: Base-Base interactions energy: -167.194 where: short stacking energy: -69.224 Base-Backbone interact. energy: -0.001 local terms energy: -74.781505 where: bonds (distance) C4'-P energy: -14.360 bonds (distance) P-C4' energy: -14.141 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -18.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -237.015508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.015508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.015508 (E_RNA) where: Base-Base interactions energy: -171.900 where: short stacking energy: -62.690 Base-Backbone interact. energy: 0.236 local terms energy: -65.351021 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -14.780 flat angles C4'-P-C4' energy: -13.647 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -14.084 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: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -202.274650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.274650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.274650 (E_RNA) where: Base-Base interactions energy: -142.242 where: short stacking energy: -58.309 Base-Backbone interact. energy: -0.125 local terms energy: -59.907598 where: bonds (distance) C4'-P energy: -11.110 bonds (distance) P-C4' energy: -11.442 flat angles C4'-P-C4' energy: -15.018 flat angles P-C4'-P energy: -7.945 tors. eta vs tors. theta energy: -14.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -79.790449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.790449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.790449 (E_RNA) where: Base-Base interactions energy: -36.119 where: short stacking energy: -26.678 Base-Backbone interact. energy: -0.270 local terms energy: -43.400720 where: bonds (distance) C4'-P energy: -12.000 bonds (distance) P-C4' energy: -12.669 flat angles C4'-P-C4' energy: -12.713 flat angles P-C4'-P energy: -3.509 tors. eta vs tors. theta energy: -2.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -273.045008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.045008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.045008 (E_RNA) where: Base-Base interactions energy: -194.092 where: short stacking energy: -69.303 Base-Backbone interact. energy: -0.121 local terms energy: -78.831982 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -16.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -276.125362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.125362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.125362 (E_RNA) where: Base-Base interactions energy: -207.900 where: short stacking energy: -70.203 Base-Backbone interact. energy: -0.100 local terms energy: -68.125976 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -11.778 flat angles C4'-P-C4' energy: -15.239 flat angles P-C4'-P energy: -7.155 tors. eta vs tors. theta energy: -18.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -266.588336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.588336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.588336 (E_RNA) where: Base-Base interactions energy: -194.695 where: short stacking energy: -76.166 Base-Backbone interact. energy: -0.007 local terms energy: -71.886510 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -13.182 flat angles C4'-P-C4' energy: -15.302 flat angles P-C4'-P energy: -4.414 tors. eta vs tors. theta energy: -21.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -247.599486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.599486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.599486 (E_RNA) where: Base-Base interactions energy: -176.459 where: short stacking energy: -64.179 Base-Backbone interact. energy: -0.228 local terms energy: -70.912810 where: bonds (distance) C4'-P energy: -11.884 bonds (distance) P-C4' energy: -14.661 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -15.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -254.116171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.116171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.116171 (E_RNA) where: Base-Base interactions energy: -189.211 where: short stacking energy: -65.981 Base-Backbone interact. energy: -0.148 local terms energy: -64.757345 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -14.454 flat angles C4'-P-C4' energy: -12.486 flat angles P-C4'-P energy: -7.150 tors. eta vs tors. theta energy: -16.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -240.759252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.759252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.759252 (E_RNA) where: Base-Base interactions energy: -170.086 where: short stacking energy: -65.632 Base-Backbone interact. energy: -0.019 local terms energy: -70.653969 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -8.983 tors. eta vs tors. theta energy: -16.626 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: 7, replica: 9 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -238.646617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.646617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.646617 (E_RNA) where: Base-Base interactions energy: -167.577 where: short stacking energy: -71.563 Base-Backbone interact. energy: -0.000 local terms energy: -71.069461 where: bonds (distance) C4'-P energy: -11.897 bonds (distance) P-C4' energy: -10.700 flat angles C4'-P-C4' energy: -14.638 flat angles P-C4'-P energy: -10.798 tors. eta vs tors. theta energy: -23.037 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: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -248.139649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.139649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.139649 (E_RNA) where: Base-Base interactions energy: -190.083 where: short stacking energy: -70.583 Base-Backbone interact. energy: -0.297 local terms energy: -57.759217 where: bonds (distance) C4'-P energy: -6.304 bonds (distance) P-C4' energy: -12.866 flat angles C4'-P-C4' energy: -14.530 flat angles P-C4'-P energy: -5.634 tors. eta vs tors. theta energy: -18.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -204.880602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.880602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.880602 (E_RNA) where: Base-Base interactions energy: -139.585 where: short stacking energy: -53.849 Base-Backbone interact. energy: -0.166 local terms energy: -65.130269 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -15.170 flat angles C4'-P-C4' energy: -13.779 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -12.404 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: 10, replica: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -77.112163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.112163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.112163 (E_RNA) where: Base-Base interactions energy: -25.213 where: short stacking energy: -17.630 Base-Backbone interact. energy: -0.082 local terms energy: -51.817325 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -14.402 flat angles C4'-P-C4' energy: -11.801 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: 0.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -260.136620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.136620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.136620 (E_RNA) where: Base-Base interactions energy: -186.416 where: short stacking energy: -73.657 Base-Backbone interact. energy: -0.147 local terms energy: -73.573917 where: bonds (distance) C4'-P energy: -14.663 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -17.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -271.527110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.527110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.527110 (E_RNA) where: Base-Base interactions energy: -201.885 where: short stacking energy: -79.450 Base-Backbone interact. energy: -0.065 local terms energy: -69.577306 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -13.445 flat angles P-C4'-P energy: -6.927 tors. eta vs tors. theta energy: -21.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -278.159947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.159947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.159947 (E_RNA) where: Base-Base interactions energy: -202.261 where: short stacking energy: -81.082 Base-Backbone interact. energy: -0.067 local terms energy: -75.831716 where: bonds (distance) C4'-P energy: -14.898 bonds (distance) P-C4' energy: -14.575 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -6.960 tors. eta vs tors. theta energy: -22.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -252.687560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.687560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.687560 (E_RNA) where: Base-Base interactions energy: -182.209 where: short stacking energy: -68.604 Base-Backbone interact. energy: -0.003 local terms energy: -70.475675 where: bonds (distance) C4'-P energy: -13.813 bonds (distance) P-C4' energy: -13.843 flat angles C4'-P-C4' energy: -13.888 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -16.176 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: 10 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -243.091500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.091500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.091500 (E_RNA) where: Base-Base interactions energy: -174.328 where: short stacking energy: -67.842 Base-Backbone interact. energy: -0.215 local terms energy: -68.548494 where: bonds (distance) C4'-P energy: -12.021 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -18.392 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: -14.692 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: 9 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -245.672216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.672216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.672216 (E_RNA) where: Base-Base interactions energy: -176.076 where: short stacking energy: -68.615 Base-Backbone interact. energy: -0.164 local terms energy: -69.431573 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -14.142 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -16.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -237.021061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.021061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.021061 (E_RNA) where: Base-Base interactions energy: -178.193 where: short stacking energy: -70.263 Base-Backbone interact. energy: -0.604 local terms energy: -58.223782 where: bonds (distance) C4'-P energy: -9.524 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -7.565 flat angles P-C4'-P energy: -7.408 tors. eta vs tors. theta energy: -18.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -232.027398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.027398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.027398 (E_RNA) where: Base-Base interactions energy: -162.521 where: short stacking energy: -68.538 Base-Backbone interact. energy: -0.007 local terms energy: -69.499447 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -15.716 flat angles C4'-P-C4' energy: -9.683 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -19.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -228.694172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.694172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.694172 (E_RNA) where: Base-Base interactions energy: -169.422 where: short stacking energy: -61.731 Base-Backbone interact. energy: -0.173 local terms energy: -59.099623 where: bonds (distance) C4'-P energy: -11.371 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -12.353 flat angles P-C4'-P energy: -9.034 tors. eta vs tors. theta energy: -11.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -91.447143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.447143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.447143 (E_RNA) where: Base-Base interactions energy: -44.743 where: short stacking energy: -22.277 Base-Backbone interact. energy: 0.042 local terms energy: -46.746127 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -7.838 flat angles P-C4'-P energy: -9.801 tors. eta vs tors. theta energy: -0.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -267.412151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.412151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.412151 (E_RNA) where: Base-Base interactions energy: -190.904 where: short stacking energy: -75.533 Base-Backbone interact. energy: -0.074 local terms energy: -76.434137 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -14.943 flat angles C4'-P-C4' energy: -14.264 flat angles P-C4'-P energy: -12.250 tors. eta vs tors. theta energy: -19.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -257.950518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.950518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.950518 (E_RNA) where: Base-Base interactions energy: -187.241 where: short stacking energy: -68.616 Base-Backbone interact. energy: -0.160 local terms energy: -70.548652 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -15.703 flat angles C4'-P-C4' energy: -13.570 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -15.165 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: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -274.622750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.622750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.622750 (E_RNA) where: Base-Base interactions energy: -200.488 where: short stacking energy: -77.055 Base-Backbone interact. energy: -0.001 local terms energy: -74.134179 where: bonds (distance) C4'-P energy: -13.659 bonds (distance) P-C4' energy: -14.937 flat angles C4'-P-C4' energy: -16.588 flat angles P-C4'-P energy: -7.313 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: 4, replica: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -256.713898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.713898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.713898 (E_RNA) where: Base-Base interactions energy: -181.954 where: short stacking energy: -71.588 Base-Backbone interact. energy: -0.331 local terms energy: -74.428605 where: bonds (distance) C4'-P energy: -13.638 bonds (distance) P-C4' energy: -14.206 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -21.320 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: 318 Temperature: 1.100000 Total energy: -247.598236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.598236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.598236 (E_RNA) where: Base-Base interactions energy: -169.711 where: short stacking energy: -69.127 Base-Backbone interact. energy: -0.099 local terms energy: -77.787346 where: bonds (distance) C4'-P energy: -15.799 bonds (distance) P-C4' energy: -14.820 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -9.556 tors. eta vs tors. theta energy: -21.461 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: 6, replica: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -245.502500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.502500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.502500 (E_RNA) where: Base-Base interactions energy: -175.687 where: short stacking energy: -68.481 Base-Backbone interact. energy: -0.067 local terms energy: -69.748320 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -12.230 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -16.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -243.576245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.576245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.576245 (E_RNA) where: Base-Base interactions energy: -172.599 where: short stacking energy: -69.029 Base-Backbone interact. energy: -0.045 local terms energy: -70.931846 where: bonds (distance) C4'-P energy: -9.267 bonds (distance) P-C4' energy: -13.110 flat angles C4'-P-C4' energy: -13.554 flat angles P-C4'-P energy: -12.927 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: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -236.845945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.845945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.845945 (E_RNA) where: Base-Base interactions energy: -168.620 where: short stacking energy: -68.776 Base-Backbone interact. energy: -0.104 local terms energy: -68.121945 where: bonds (distance) C4'-P energy: -12.760 bonds (distance) P-C4' energy: -13.390 flat angles C4'-P-C4' energy: -13.825 flat angles P-C4'-P energy: -8.192 tors. eta vs tors. theta energy: -19.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -201.895750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.895750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.895750 (E_RNA) where: Base-Base interactions energy: -143.075 where: short stacking energy: -54.997 Base-Backbone interact. energy: 1.136 local terms energy: -59.957257 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -9.100 flat angles P-C4'-P energy: -8.217 tors. eta vs tors. theta energy: -10.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -77.684144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.684144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.684144 (E_RNA) where: Base-Base interactions energy: -29.501 where: short stacking energy: -29.501 Base-Backbone interact. energy: 0.570 local terms energy: -48.752510 where: bonds (distance) C4'-P energy: -13.986 bonds (distance) P-C4' energy: -8.130 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -0.018 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: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -275.024809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.024809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.024809 (E_RNA) where: Base-Base interactions energy: -194.594 where: short stacking energy: -74.662 Base-Backbone interact. energy: -0.102 local terms energy: -80.327970 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -15.777 flat angles C4'-P-C4' energy: -14.881 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -22.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -273.541484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.541484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.541484 (E_RNA) where: Base-Base interactions energy: -199.663 where: short stacking energy: -78.574 Base-Backbone interact. energy: -0.576 local terms energy: -73.302856 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -12.901 flat angles P-C4'-P energy: -8.835 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: 3, replica: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -256.038944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.038944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.038944 (E_RNA) where: Base-Base interactions energy: -187.621 where: short stacking energy: -69.248 Base-Backbone interact. energy: -0.160 local terms energy: -68.257397 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -14.527 flat angles P-C4'-P energy: -7.052 tors. eta vs tors. theta energy: -16.829 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: 4, replica: 6 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -248.940547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.940547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.940547 (E_RNA) where: Base-Base interactions energy: -175.706 where: short stacking energy: -70.767 Base-Backbone interact. energy: -0.291 local terms energy: -72.943607 where: bonds (distance) C4'-P energy: -14.389 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -12.672 flat angles P-C4'-P energy: -10.241 tors. eta vs tors. theta energy: -20.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -249.132380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.132380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.132380 (E_RNA) where: Base-Base interactions energy: -173.914 where: short stacking energy: -74.480 Base-Backbone interact. energy: -0.045 local terms energy: -75.172863 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -15.219 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -19.146 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: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -244.771237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.771237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.771237 (E_RNA) where: Base-Base interactions energy: -171.502 where: short stacking energy: -63.796 Base-Backbone interact. energy: -0.108 local terms energy: -73.161410 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -12.144 flat angles C4'-P-C4' energy: -13.463 flat angles P-C4'-P energy: -10.729 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: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -244.096062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.096062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.096062 (E_RNA) where: Base-Base interactions energy: -181.023 where: short stacking energy: -67.712 Base-Backbone interact. energy: -0.809 local terms energy: -62.263582 where: bonds (distance) C4'-P energy: -11.767 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -8.806 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -16.372 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: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -224.297738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.297738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.297738 (E_RNA) where: Base-Base interactions energy: -162.685 where: short stacking energy: -62.740 Base-Backbone interact. energy: -0.062 local terms energy: -61.551492 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -15.227 flat angles C4'-P-C4' energy: -11.620 flat angles P-C4'-P energy: -2.375 tors. eta vs tors. theta energy: -18.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -202.957041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.957041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.957041 (E_RNA) where: Base-Base interactions energy: -142.164 where: short stacking energy: -60.634 Base-Backbone interact. energy: -0.140 local terms energy: -60.652841 where: bonds (distance) C4'-P energy: -8.012 bonds (distance) P-C4' energy: -14.016 flat angles C4'-P-C4' energy: -13.579 flat angles P-C4'-P energy: -9.608 tors. eta vs tors. theta energy: -15.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -92.690285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.690285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.690285 (E_RNA) where: Base-Base interactions energy: -41.636 where: short stacking energy: -41.636 Base-Backbone interact. energy: -0.009 local terms energy: -51.045015 where: bonds (distance) C4'-P energy: -10.879 bonds (distance) P-C4' energy: -5.817 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -11.171 tors. eta vs tors. theta energy: -6.600 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: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -272.572266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.572266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.572266 (E_RNA) where: Base-Base interactions energy: -196.234 where: short stacking energy: -75.633 Base-Backbone interact. energy: -0.344 local terms energy: -75.994429 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -15.405 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -6.851 tors. eta vs tors. theta energy: -21.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -260.875211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.875211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.875211 (E_RNA) where: Base-Base interactions energy: -187.115 where: short stacking energy: -74.438 Base-Backbone interact. energy: -0.061 local terms energy: -73.699222 where: bonds (distance) C4'-P energy: -10.682 bonds (distance) P-C4' energy: -13.504 flat angles C4'-P-C4' energy: -15.833 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -20.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -263.686506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.686506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.686506 (E_RNA) where: Base-Base interactions energy: -189.970 where: short stacking energy: -75.823 Base-Backbone interact. energy: -0.051 local terms energy: -73.665666 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -14.109 flat angles C4'-P-C4' energy: -15.303 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -18.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -252.500495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.500495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.500495 (E_RNA) where: Base-Base interactions energy: -186.255 where: short stacking energy: -65.804 Base-Backbone interact. energy: -0.094 local terms energy: -66.151516 where: bonds (distance) C4'-P energy: -14.012 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -16.259 flat angles P-C4'-P energy: -8.914 tors. eta vs tors. theta energy: -14.034 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: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -248.810717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.810717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.810717 (E_RNA) where: Base-Base interactions energy: -180.115 where: short stacking energy: -71.097 Base-Backbone interact. energy: -0.525 local terms energy: -68.170540 where: bonds (distance) C4'-P energy: -11.667 bonds (distance) P-C4' energy: -11.824 flat angles C4'-P-C4' energy: -13.929 flat angles P-C4'-P energy: -12.081 tors. eta vs tors. theta energy: -18.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -258.612707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.612707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.612707 (E_RNA) where: Base-Base interactions energy: -178.584 where: short stacking energy: -74.266 Base-Backbone interact. energy: -0.054 local terms energy: -79.974163 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -15.596 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -19.466 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: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -230.505341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.505341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.505341 (E_RNA) where: Base-Base interactions energy: -168.773 where: short stacking energy: -61.398 Base-Backbone interact. energy: -0.155 local terms energy: -61.577212 where: bonds (distance) C4'-P energy: -7.619 bonds (distance) P-C4' energy: -15.298 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -12.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -208.870547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.870547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.870547 (E_RNA) where: Base-Base interactions energy: -142.139 where: short stacking energy: -54.458 Base-Backbone interact. energy: -0.051 local terms energy: -66.680805 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -10.915 flat angles P-C4'-P energy: -9.010 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: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -225.979100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.979100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.979100 (E_RNA) where: Base-Base interactions energy: -168.873 where: short stacking energy: -64.962 Base-Backbone interact. energy: -0.091 local terms energy: -57.015353 where: bonds (distance) C4'-P energy: -10.544 bonds (distance) P-C4' energy: -10.746 flat angles C4'-P-C4' energy: -11.523 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -14.886 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: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -80.911677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.911677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.911677 (E_RNA) where: Base-Base interactions energy: -38.128 where: short stacking energy: -26.903 Base-Backbone interact. energy: -0.078 local terms energy: -42.706049 where: bonds (distance) C4'-P energy: -12.988 bonds (distance) P-C4' energy: -8.374 flat angles C4'-P-C4' energy: -12.830 flat angles P-C4'-P energy: -8.379 tors. eta vs tors. theta energy: -0.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -281.227858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.227858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.227858 (E_RNA) where: Base-Base interactions energy: -207.844 where: short stacking energy: -85.584 Base-Backbone interact. energy: -0.051 local terms energy: -73.333320 where: bonds (distance) C4'-P energy: -12.783 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -7.222 tors. eta vs tors. theta energy: -23.038 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: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -259.338798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.338798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.338798 (E_RNA) where: Base-Base interactions energy: -179.236 where: short stacking energy: -74.939 Base-Backbone interact. energy: -0.019 local terms energy: -80.083940 where: bonds (distance) C4'-P energy: -13.526 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -22.638 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: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -252.362922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.362922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.362922 (E_RNA) where: Base-Base interactions energy: -177.923 where: short stacking energy: -71.273 Base-Backbone interact. energy: -0.151 local terms energy: -74.288561 where: bonds (distance) C4'-P energy: -16.607 bonds (distance) P-C4' energy: -14.617 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -17.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -257.257500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.257500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.257500 (E_RNA) where: Base-Base interactions energy: -181.601 where: short stacking energy: -74.899 Base-Backbone interact. energy: -0.148 local terms energy: -75.508970 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -13.247 flat angles P-C4'-P energy: -11.886 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: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -248.026968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.026968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.026968 (E_RNA) where: Base-Base interactions energy: -187.493 where: short stacking energy: -63.203 Base-Backbone interact. energy: -0.041 local terms energy: -60.493168 where: bonds (distance) C4'-P energy: -11.603 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -11.406 flat angles P-C4'-P energy: -8.083 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: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -240.425251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.425251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.425251 (E_RNA) where: Base-Base interactions energy: -171.745 where: short stacking energy: -63.709 Base-Backbone interact. energy: -0.297 local terms energy: -68.383581 where: bonds (distance) C4'-P energy: -12.318 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -11.121 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -17.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -235.160550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.160550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.160550 (E_RNA) where: Base-Base interactions energy: -176.514 where: short stacking energy: -64.442 Base-Backbone interact. energy: -0.062 local terms energy: -58.583870 where: bonds (distance) C4'-P energy: -13.626 bonds (distance) P-C4' energy: -10.346 flat angles C4'-P-C4' energy: -13.132 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -8.795 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: 4 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -230.822636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.822636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.822636 (E_RNA) where: Base-Base interactions energy: -161.006 where: short stacking energy: -63.189 Base-Backbone interact. energy: -0.028 local terms energy: -69.789245 where: bonds (distance) C4'-P energy: -9.432 bonds (distance) P-C4' energy: -15.440 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -16.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -229.071795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.071795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.071795 (E_RNA) where: Base-Base interactions energy: -168.830 where: short stacking energy: -57.821 Base-Backbone interact. energy: -0.175 local terms energy: -60.066390 where: bonds (distance) C4'-P energy: -11.471 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -11.993 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -10.074 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: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -73.698352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.698352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.698352 (E_RNA) where: Base-Base interactions energy: -33.301 where: short stacking energy: -25.238 Base-Backbone interact. energy: -0.045 local terms energy: -40.352517 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -10.728 flat angles P-C4'-P energy: -2.384 tors. eta vs tors. theta energy: 0.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -263.049647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.049647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.049647 (E_RNA) where: Base-Base interactions energy: -180.893 where: short stacking energy: -73.295 Base-Backbone interact. energy: -0.003 local terms energy: -82.153020 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -14.842 flat angles P-C4'-P energy: -11.740 tors. eta vs tors. theta energy: -22.799 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: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -274.654037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.654037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.654037 (E_RNA) where: Base-Base interactions energy: -201.650 where: short stacking energy: -76.190 Base-Backbone interact. energy: -0.229 local terms energy: -72.774993 where: bonds (distance) C4'-P energy: -14.144 bonds (distance) P-C4' energy: -11.067 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -8.707 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: 3, replica: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -254.781880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.781880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.781880 (E_RNA) where: Base-Base interactions energy: -176.797 where: short stacking energy: -75.845 Base-Backbone interact. energy: -0.632 local terms energy: -77.352918 where: bonds (distance) C4'-P energy: -11.366 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -11.127 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: 4, replica: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -252.742073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.742073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.742073 (E_RNA) where: Base-Base interactions energy: -176.421 where: short stacking energy: -74.894 Base-Backbone interact. energy: -0.099 local terms energy: -76.222957 where: bonds (distance) C4'-P energy: -15.808 bonds (distance) P-C4' energy: -14.248 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -8.486 tors. eta vs tors. theta energy: -21.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -251.029891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.029891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.029891 (E_RNA) where: Base-Base interactions energy: -181.048 where: short stacking energy: -74.026 Base-Backbone interact. energy: -0.150 local terms energy: -69.832117 where: bonds (distance) C4'-P energy: -14.302 bonds (distance) P-C4' energy: -9.146 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -18.612 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: 3 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -246.096654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.096654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.096654 (E_RNA) where: Base-Base interactions energy: -174.150 where: short stacking energy: -75.690 Base-Backbone interact. energy: -0.003 local terms energy: -71.944189 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -14.381 flat angles C4'-P-C4' energy: -13.132 flat angles P-C4'-P energy: -6.188 tors. eta vs tors. theta energy: -22.662 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: 4 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -243.394642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.394642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.394642 (E_RNA) where: Base-Base interactions energy: -174.189 where: short stacking energy: -74.363 Base-Backbone interact. energy: -0.012 local terms energy: -69.193206 where: bonds (distance) C4'-P energy: -12.692 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -11.865 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -19.656 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: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -230.931451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.931451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.931451 (E_RNA) where: Base-Base interactions energy: -162.107 where: short stacking energy: -62.585 Base-Backbone interact. energy: 1.190 local terms energy: -70.014770 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -11.847 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -14.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -222.809710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.809710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.809710 (E_RNA) where: Base-Base interactions energy: -168.375 where: short stacking energy: -60.449 Base-Backbone interact. energy: -0.068 local terms energy: -54.366523 where: bonds (distance) C4'-P energy: -6.348 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -14.047 flat angles P-C4'-P energy: -8.808 tors. eta vs tors. theta energy: -9.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -74.048416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.048416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.048416 (E_RNA) where: Base-Base interactions energy: -30.647 where: short stacking energy: -26.935 Base-Backbone interact. energy: -0.163 local terms energy: -43.238488 where: bonds (distance) C4'-P energy: -12.211 bonds (distance) P-C4' energy: -15.636 flat angles C4'-P-C4' energy: -7.930 flat angles P-C4'-P energy: -8.210 tors. eta vs tors. theta energy: 0.748 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: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -265.075788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.075788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.075788 (E_RNA) where: Base-Base interactions energy: -181.710 where: short stacking energy: -75.216 Base-Backbone interact. energy: -0.366 local terms energy: -82.998925 where: bonds (distance) C4'-P energy: -15.940 bonds (distance) P-C4' energy: -16.718 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -21.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -256.306167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.306167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.306167 (E_RNA) where: Base-Base interactions energy: -179.517 where: short stacking energy: -74.723 Base-Backbone interact. energy: -0.008 local terms energy: -76.780729 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -14.093 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -19.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -263.956803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.956803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.956803 (E_RNA) where: Base-Base interactions energy: -186.108 where: short stacking energy: -76.506 Base-Backbone interact. energy: -0.134 local terms energy: -77.715205 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -12.326 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: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -246.108824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.108824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.108824 (E_RNA) where: Base-Base interactions energy: -168.696 where: short stacking energy: -72.097 Base-Backbone interact. energy: -0.000 local terms energy: -77.412916 where: bonds (distance) C4'-P energy: -11.060 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -17.100 flat angles P-C4'-P energy: -12.888 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: 5, replica: 1 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -245.848455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.848455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.848455 (E_RNA) where: Base-Base interactions energy: -169.674 where: short stacking energy: -67.485 Base-Backbone interact. energy: -1.154 local terms energy: -75.020655 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: -21.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -238.814078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.814078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.814078 (E_RNA) where: Base-Base interactions energy: -170.219 where: short stacking energy: -65.430 Base-Backbone interact. energy: -0.089 local terms energy: -68.506020 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -11.233 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -18.414 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: 3 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -238.008910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.008910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.008910 (E_RNA) where: Base-Base interactions energy: -169.340 where: short stacking energy: -70.229 Base-Backbone interact. energy: -0.001 local terms energy: -68.668276 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -12.617 flat angles C4'-P-C4' energy: -14.445 flat angles P-C4'-P energy: -4.546 tors. eta vs tors. theta energy: -22.664 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: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -229.876307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.876307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.876307 (E_RNA) where: Base-Base interactions energy: -163.457 where: short stacking energy: -65.912 Base-Backbone interact. energy: -0.186 local terms energy: -66.233511 where: bonds (distance) C4'-P energy: -11.257 bonds (distance) P-C4' energy: -13.325 flat angles C4'-P-C4' energy: -14.524 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -14.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -237.588601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.588601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.588601 (E_RNA) where: Base-Base interactions energy: -165.390 where: short stacking energy: -66.911 Base-Backbone interact. energy: -0.088 local terms energy: -72.111078 where: bonds (distance) C4'-P energy: -12.054 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -15.640 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -21.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -89.150677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.150677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.150677 (E_RNA) where: Base-Base interactions energy: -44.080 where: short stacking energy: -13.247 Base-Backbone interact. energy: 0.246 local terms energy: -45.317157 where: bonds (distance) C4'-P energy: -9.391 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -11.070 flat angles P-C4'-P energy: -6.881 tors. eta vs tors. theta energy: -2.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -262.922071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.922071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.922071 (E_RNA) where: Base-Base interactions energy: -178.264 where: short stacking energy: -74.269 Base-Backbone interact. energy: -0.001 local terms energy: -84.657539 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -16.505 flat angles C4'-P-C4' energy: -14.961 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -22.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -270.156269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.156269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.156269 (E_RNA) where: Base-Base interactions energy: -191.059 where: short stacking energy: -74.667 Base-Backbone interact. energy: -0.409 local terms energy: -78.688389 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -14.215 flat angles P-C4'-P energy: -9.875 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: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -253.914193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.914193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.914193 (E_RNA) where: Base-Base interactions energy: -170.352 where: short stacking energy: -73.283 Base-Backbone interact. energy: -0.317 local terms energy: -83.245221 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -18.604 flat angles P-C4'-P energy: -11.245 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: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -252.366813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.366813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.366813 (E_RNA) where: Base-Base interactions energy: -186.718 where: short stacking energy: -75.290 Base-Backbone interact. energy: -0.097 local terms energy: -65.551648 where: bonds (distance) C4'-P energy: -13.271 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -12.254 flat angles P-C4'-P energy: -7.438 tors. eta vs tors. theta energy: -17.044 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: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -251.767252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.767252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.767252 (E_RNA) where: Base-Base interactions energy: -178.258 where: short stacking energy: -72.994 Base-Backbone interact. energy: -0.044 local terms energy: -73.465254 where: bonds (distance) C4'-P energy: -15.307 bonds (distance) P-C4' energy: -14.328 flat angles C4'-P-C4' energy: -12.226 flat angles P-C4'-P energy: -10.067 tors. eta vs tors. theta energy: -21.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -243.577634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.577634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.577634 (E_RNA) where: Base-Base interactions energy: -169.983 where: short stacking energy: -71.328 Base-Backbone interact. energy: -0.121 local terms energy: -73.474221 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -12.757 flat angles C4'-P-C4' energy: -14.241 flat angles P-C4'-P energy: -12.379 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: 7, replica: 3 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -237.568013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.568013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.568013 (E_RNA) where: Base-Base interactions energy: -164.291 where: short stacking energy: -66.158 Base-Backbone interact. energy: -0.015 local terms energy: -73.261920 where: bonds (distance) C4'-P energy: -13.117 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -19.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -237.757512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.757512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.757512 (E_RNA) where: Base-Base interactions energy: -169.036 where: short stacking energy: -73.776 Base-Backbone interact. energy: -0.052 local terms energy: -68.669578 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -9.751 flat angles C4'-P-C4' energy: -12.212 flat angles P-C4'-P energy: -11.943 tors. eta vs tors. theta energy: -19.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -231.581315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.581315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.581315 (E_RNA) where: Base-Base interactions energy: -168.345 where: short stacking energy: -70.750 Base-Backbone interact. energy: -0.057 local terms energy: -63.179141 where: bonds (distance) C4'-P energy: -13.236 bonds (distance) P-C4' energy: -15.059 flat angles C4'-P-C4' energy: -12.700 flat angles P-C4'-P energy: -5.210 tors. eta vs tors. theta energy: -16.974 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: 7 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -73.168658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.168658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.168658 (E_RNA) where: Base-Base interactions energy: -31.475 where: short stacking energy: -31.475 Base-Backbone interact. energy: -0.106 local terms energy: -41.586882 where: bonds (distance) C4'-P energy: -8.237 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -6.193 flat angles P-C4'-P energy: -8.415 tors. eta vs tors. theta energy: -2.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -261.555246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.555246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.555246 (E_RNA) where: Base-Base interactions energy: -180.499 where: short stacking energy: -77.691 Base-Backbone interact. energy: -0.015 local terms energy: -81.041552 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -13.606 flat angles P-C4'-P energy: -13.126 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: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -267.623981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.623981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.623981 (E_RNA) where: Base-Base interactions energy: -202.106 where: short stacking energy: -77.369 Base-Backbone interact. energy: -0.020 local terms energy: -65.498563 where: bonds (distance) C4'-P energy: -12.086 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -13.815 flat angles P-C4'-P energy: -3.802 tors. eta vs tors. theta energy: -19.446 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: 6 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -260.481398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.481398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.481398 (E_RNA) where: Base-Base interactions energy: -184.364 where: short stacking energy: -77.318 Base-Backbone interact. energy: 0.252 local terms energy: -76.369568 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -13.294 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -11.364 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: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -253.536099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.536099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.536099 (E_RNA) where: Base-Base interactions energy: -174.353 where: short stacking energy: -72.100 Base-Backbone interact. energy: -0.130 local terms energy: -79.053011 where: bonds (distance) C4'-P energy: -13.890 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -13.858 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -20.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -254.020692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.020692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.020692 (E_RNA) where: Base-Base interactions energy: -177.281 where: short stacking energy: -69.300 Base-Backbone interact. energy: -0.066 local terms energy: -76.674116 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -18.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -248.074477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.074477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.074477 (E_RNA) where: Base-Base interactions energy: -179.068 where: short stacking energy: -71.566 Base-Backbone interact. energy: -0.674 local terms energy: -68.332018 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -11.399 flat angles P-C4'-P energy: -5.560 tors. eta vs tors. theta energy: -21.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -236.169556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.169556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.169556 (E_RNA) where: Base-Base interactions energy: -166.596 where: short stacking energy: -68.947 Base-Backbone interact. energy: -0.053 local terms energy: -69.520601 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -13.912 flat angles C4'-P-C4' energy: -13.626 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -17.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -200.201887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.201887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.201887 (E_RNA) where: Base-Base interactions energy: -139.098 where: short stacking energy: -57.399 Base-Backbone interact. energy: -0.134 local terms energy: -60.970255 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -12.880 flat angles C4'-P-C4' energy: -13.421 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -9.669 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: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -234.624345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.624345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.624345 (E_RNA) where: Base-Base interactions energy: -166.177 where: short stacking energy: -63.199 Base-Backbone interact. energy: -0.411 local terms energy: -68.036512 where: bonds (distance) C4'-P energy: -15.267 bonds (distance) P-C4' energy: -13.909 flat angles C4'-P-C4' energy: -12.731 flat angles P-C4'-P energy: -7.522 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: 10, replica: 7 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -73.166489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.166489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.166489 (E_RNA) where: Base-Base interactions energy: -25.155 where: short stacking energy: -25.155 Base-Backbone interact. energy: -0.164 local terms energy: -47.846866 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -11.071 flat angles C4'-P-C4' energy: -11.874 flat angles P-C4'-P energy: -9.400 tors. eta vs tors. theta energy: -0.942 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: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -263.468186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.468186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.468186 (E_RNA) where: Base-Base interactions energy: -193.790 where: short stacking energy: -69.211 Base-Backbone interact. energy: -0.216 local terms energy: -69.462316 where: bonds (distance) C4'-P energy: -12.360 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -7.444 tors. eta vs tors. theta energy: -17.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -259.896690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.896690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.896690 (E_RNA) where: Base-Base interactions energy: -178.031 where: short stacking energy: -65.900 Base-Backbone interact. energy: -0.155 local terms energy: -81.710821 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -22.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -257.698944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.698944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.698944 (E_RNA) where: Base-Base interactions energy: -195.835 where: short stacking energy: -73.294 Base-Backbone interact. energy: -0.190 local terms energy: -61.673357 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -14.062 flat angles C4'-P-C4' energy: -10.887 flat angles P-C4'-P energy: -7.167 tors. eta vs tors. theta energy: -15.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -254.166507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.166507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.166507 (E_RNA) where: Base-Base interactions energy: -182.058 where: short stacking energy: -69.353 Base-Backbone interact. energy: -0.125 local terms energy: -71.983494 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -14.243 flat angles P-C4'-P energy: -11.675 tors. eta vs tors. theta energy: -17.492 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: 5, replica: 3 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -244.148749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.148749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.148749 (E_RNA) where: Base-Base interactions energy: -169.510 where: short stacking energy: -70.158 Base-Backbone interact. energy: -0.099 local terms energy: -74.539242 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -13.901 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -18.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -243.659260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.659260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.659260 (E_RNA) where: Base-Base interactions energy: -167.256 where: short stacking energy: -72.831 Base-Backbone interact. energy: -0.008 local terms energy: -76.395602 where: bonds (distance) C4'-P energy: -12.100 bonds (distance) P-C4' energy: -15.086 flat angles C4'-P-C4' energy: -16.548 flat angles P-C4'-P energy: -10.980 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: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -201.023348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.023348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.023348 (E_RNA) where: Base-Base interactions energy: -141.372 where: short stacking energy: -62.846 Base-Backbone interact. energy: 0.849 local terms energy: -60.499921 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -12.736 flat angles C4'-P-C4' energy: -12.716 flat angles P-C4'-P energy: -10.113 tors. eta vs tors. theta energy: -12.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -228.475895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.475895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.475895 (E_RNA) where: Base-Base interactions energy: -160.530 where: short stacking energy: -69.493 Base-Backbone interact. energy: -0.117 local terms energy: -67.829233 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -6.252 tors. eta vs tors. theta energy: -17.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -220.195604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.195604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.195604 (E_RNA) where: Base-Base interactions energy: -152.356 where: short stacking energy: -60.300 Base-Backbone interact. energy: -0.032 local terms energy: -67.807351 where: bonds (distance) C4'-P energy: -11.726 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -14.622 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -16.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -75.810608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.810608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.810608 (E_RNA) where: Base-Base interactions energy: -24.353 where: short stacking energy: -14.319 Base-Backbone interact. energy: -0.222 local terms energy: -51.236217 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -14.010 flat angles C4'-P-C4' energy: -11.046 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: 1.121 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: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -266.598652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.598652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.598652 (E_RNA) where: Base-Base interactions energy: -185.681 where: short stacking energy: -72.891 Base-Backbone interact. energy: -0.103 local terms energy: -80.814351 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -13.649 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: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -252.599338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.599338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.599338 (E_RNA) where: Base-Base interactions energy: -186.192 where: short stacking energy: -73.666 Base-Backbone interact. energy: -0.231 local terms energy: -66.176498 where: bonds (distance) C4'-P energy: -12.371 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -13.929 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -16.400 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: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -258.052831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.052831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.052831 (E_RNA) where: Base-Base interactions energy: -184.876 where: short stacking energy: -75.560 Base-Backbone interact. energy: -0.061 local terms energy: -73.115849 where: bonds (distance) C4'-P energy: -15.374 bonds (distance) P-C4' energy: -13.659 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -6.793 tors. eta vs tors. theta energy: -22.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -253.568587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.568587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.568587 (E_RNA) where: Base-Base interactions energy: -181.393 where: short stacking energy: -65.663 Base-Backbone interact. energy: -0.022 local terms energy: -72.154363 where: bonds (distance) C4'-P energy: -7.798 bonds (distance) P-C4' energy: -17.138 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -19.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -246.105852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.105852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.105852 (E_RNA) where: Base-Base interactions energy: -179.094 where: short stacking energy: -71.259 Base-Backbone interact. energy: -0.025 local terms energy: -66.987517 where: bonds (distance) C4'-P energy: -14.124 bonds (distance) P-C4' energy: -12.731 flat angles C4'-P-C4' energy: -14.247 flat angles P-C4'-P energy: -5.491 tors. eta vs tors. theta energy: -20.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -247.057527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.057527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.057527 (E_RNA) where: Base-Base interactions energy: -171.846 where: short stacking energy: -69.901 Base-Backbone interact. energy: -0.015 local terms energy: -75.195582 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -18.993 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: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -220.790971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.790971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.790971 (E_RNA) where: Base-Base interactions energy: -152.255 where: short stacking energy: -62.299 Base-Backbone interact. energy: -0.007 local terms energy: -68.528678 where: bonds (distance) C4'-P energy: -10.886 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -14.774 flat angles P-C4'-P energy: -10.936 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: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -236.537135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.537135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.537135 (E_RNA) where: Base-Base interactions energy: -172.647 where: short stacking energy: -72.181 Base-Backbone interact. energy: -0.169 local terms energy: -63.721954 where: bonds (distance) C4'-P energy: -13.068 bonds (distance) P-C4' energy: -9.875 flat angles C4'-P-C4' energy: -14.704 flat angles P-C4'-P energy: -6.835 tors. eta vs tors. theta energy: -19.241 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: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -223.455320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.455320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.455320 (E_RNA) where: Base-Base interactions energy: -164.004 where: short stacking energy: -69.874 Base-Backbone interact. energy: -0.119 local terms energy: -59.331792 where: bonds (distance) C4'-P energy: -7.132 bonds (distance) P-C4' energy: -6.173 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -10.753 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: 10, replica: 7 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -78.656882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.656882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.656882 (E_RNA) where: Base-Base interactions energy: -38.474 where: short stacking energy: -22.374 Base-Backbone interact. energy: -0.113 local terms energy: -40.070393 where: bonds (distance) C4'-P energy: -12.571 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -4.335 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: 1.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -269.353253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.353253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.353253 (E_RNA) where: Base-Base interactions energy: -200.528 where: short stacking energy: -70.991 Base-Backbone interact. energy: -0.350 local terms energy: -68.475978 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -6.536 tors. eta vs tors. theta energy: -16.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -269.312727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.312727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.312727 (E_RNA) where: Base-Base interactions energy: -198.247 where: short stacking energy: -78.052 Base-Backbone interact. energy: 0.098 local terms energy: -71.163149 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -14.333 flat angles P-C4'-P energy: -2.726 tors. eta vs tors. theta energy: -19.630 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: 328 Temperature: 1.000000 Total energy: -254.617832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.617832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.617832 (E_RNA) where: Base-Base interactions energy: -183.149 where: short stacking energy: -69.154 Base-Backbone interact. energy: -0.384 local terms energy: -71.085561 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -13.601 flat angles P-C4'-P energy: -9.272 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: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -254.165441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.165441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.165441 (E_RNA) where: Base-Base interactions energy: -183.120 where: short stacking energy: -70.803 Base-Backbone interact. energy: -0.039 local terms energy: -71.007066 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -11.376 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -19.196 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: 5, replica: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -250.924425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.924425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.924425 (E_RNA) where: Base-Base interactions energy: -176.441 where: short stacking energy: -67.462 Base-Backbone interact. energy: -0.038 local terms energy: -74.445542 where: bonds (distance) C4'-P energy: -10.157 bonds (distance) P-C4' energy: -15.466 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -21.262 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: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -239.694358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.694358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.694358 (E_RNA) where: Base-Base interactions energy: -173.596 where: short stacking energy: -57.352 Base-Backbone interact. energy: 0.238 local terms energy: -66.336694 where: bonds (distance) C4'-P energy: -14.859 bonds (distance) P-C4' energy: -13.434 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -7.796 tors. eta vs tors. theta energy: -14.407 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: 10 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -246.874994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.874994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.874994 (E_RNA) where: Base-Base interactions energy: -182.935 where: short stacking energy: -64.685 Base-Backbone interact. energy: -0.015 local terms energy: -63.925759 where: bonds (distance) C4'-P energy: -12.559 bonds (distance) P-C4' energy: -14.917 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -1.994 tors. eta vs tors. theta energy: -18.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -225.435638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.435638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.435638 (E_RNA) where: Base-Base interactions energy: -170.827 where: short stacking energy: -53.731 Base-Backbone interact. energy: -0.330 local terms energy: -54.278805 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -10.763 flat angles C4'-P-C4' energy: -12.690 flat angles P-C4'-P energy: -7.057 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: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -230.618024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.618024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.618024 (E_RNA) where: Base-Base interactions energy: -160.279 where: short stacking energy: -65.923 Base-Backbone interact. energy: -0.004 local terms energy: -70.335710 where: bonds (distance) C4'-P energy: -12.531 bonds (distance) P-C4' energy: -11.124 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -20.316 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: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -83.777236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.777236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.777236 (E_RNA) where: Base-Base interactions energy: -46.157 where: short stacking energy: -26.004 Base-Backbone interact. energy: -0.070 local terms energy: -37.550163 where: bonds (distance) C4'-P energy: -10.741 bonds (distance) P-C4' energy: -12.808 flat angles C4'-P-C4' energy: -11.685 flat angles P-C4'-P energy: -3.959 tors. eta vs tors. theta energy: 1.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -258.662422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.662422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.662422 (E_RNA) where: Base-Base interactions energy: -184.301 where: short stacking energy: -64.127 Base-Backbone interact. energy: -0.141 local terms energy: -74.220149 where: bonds (distance) C4'-P energy: -16.599 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -14.056 flat angles P-C4'-P energy: -9.026 tors. eta vs tors. theta energy: -17.956 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: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -258.839085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.839085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.839085 (E_RNA) where: Base-Base interactions energy: -189.162 where: short stacking energy: -69.564 Base-Backbone interact. energy: -0.086 local terms energy: -69.590583 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -11.880 flat angles C4'-P-C4' energy: -15.003 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -17.258 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: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -253.594777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.594777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.594777 (E_RNA) where: Base-Base interactions energy: -175.603 where: short stacking energy: -68.128 Base-Backbone interact. energy: 0.208 local terms energy: -78.199881 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -21.190 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: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -261.725349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.725349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.725349 (E_RNA) where: Base-Base interactions energy: -183.135 where: short stacking energy: -68.421 Base-Backbone interact. energy: -0.106 local terms energy: -78.484234 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -16.232 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -20.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -243.334439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.334439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.334439 (E_RNA) where: Base-Base interactions energy: -181.705 where: short stacking energy: -72.581 Base-Backbone interact. energy: -0.011 local terms energy: -61.618737 where: bonds (distance) C4'-P energy: -5.867 bonds (distance) P-C4' energy: -13.264 flat angles C4'-P-C4' energy: -13.947 flat angles P-C4'-P energy: -11.584 tors. eta vs tors. theta energy: -16.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -244.902883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.902883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.902883 (E_RNA) where: Base-Base interactions energy: -176.891 where: short stacking energy: -71.178 Base-Backbone interact. energy: -0.665 local terms energy: -67.346079 where: bonds (distance) C4'-P energy: -12.385 bonds (distance) P-C4' energy: -12.493 flat angles C4'-P-C4' energy: -14.905 flat angles P-C4'-P energy: -7.410 tors. eta vs tors. theta energy: -20.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -230.692398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.692398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.692398 (E_RNA) where: Base-Base interactions energy: -169.567 where: short stacking energy: -64.673 Base-Backbone interact. energy: -0.084 local terms energy: -61.040838 where: bonds (distance) C4'-P energy: -11.552 bonds (distance) P-C4' energy: -9.052 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -15.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -221.948007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.948007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.948007 (E_RNA) where: Base-Base interactions energy: -152.255 where: short stacking energy: -63.845 Base-Backbone interact. energy: -0.006 local terms energy: -69.686958 where: bonds (distance) C4'-P energy: -14.368 bonds (distance) P-C4' energy: -10.915 flat angles C4'-P-C4' energy: -13.779 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -18.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -230.768993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.768993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.768993 (E_RNA) where: Base-Base interactions energy: -162.925 where: short stacking energy: -62.008 Base-Backbone interact. energy: 0.765 local terms energy: -68.608600 where: bonds (distance) C4'-P energy: -12.798 bonds (distance) P-C4' energy: -12.335 flat angles C4'-P-C4' energy: -12.755 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -19.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -80.462421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.462421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.462421 (E_RNA) where: Base-Base interactions energy: -27.290 where: short stacking energy: -18.702 Base-Backbone interact. energy: -0.466 local terms energy: -52.706199 where: bonds (distance) C4'-P energy: -11.609 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -10.393 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: -5.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -276.457422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.457422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.457422 (E_RNA) where: Base-Base interactions energy: -200.467 where: short stacking energy: -77.803 Base-Backbone interact. energy: -0.259 local terms energy: -75.731070 where: bonds (distance) C4'-P energy: -13.218 bonds (distance) P-C4' energy: -16.908 flat angles C4'-P-C4' energy: -13.406 flat angles P-C4'-P energy: -9.693 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: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -264.954116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.954116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.954116 (E_RNA) where: Base-Base interactions energy: -189.512 where: short stacking energy: -80.823 Base-Backbone interact. energy: -0.031 local terms energy: -75.411566 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -14.639 flat angles C4'-P-C4' energy: -16.880 flat angles P-C4'-P energy: -9.250 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: 3, replica: 9 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -259.649512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.649512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.649512 (E_RNA) where: Base-Base interactions energy: -189.753 where: short stacking energy: -70.261 Base-Backbone interact. energy: -0.048 local terms energy: -69.848410 where: bonds (distance) C4'-P energy: -11.979 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -15.614 flat angles P-C4'-P energy: -7.563 tors. eta vs tors. theta energy: -20.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -250.466091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.466091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.466091 (E_RNA) where: Base-Base interactions energy: -177.111 where: short stacking energy: -72.936 Base-Backbone interact. energy: -0.008 local terms energy: -73.347134 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -13.836 flat angles C4'-P-C4' energy: -14.502 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -20.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -251.704488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.704488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.704488 (E_RNA) where: Base-Base interactions energy: -182.442 where: short stacking energy: -72.984 Base-Backbone interact. energy: 2.748 local terms energy: -72.011062 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -16.473 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: -17.491 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: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -248.412123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.412123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.412123 (E_RNA) where: Base-Base interactions energy: -176.384 where: short stacking energy: -74.752 Base-Backbone interact. energy: -0.012 local terms energy: -72.016163 where: bonds (distance) C4'-P energy: -13.928 bonds (distance) P-C4' energy: -10.374 flat angles C4'-P-C4' energy: -14.742 flat angles P-C4'-P energy: -12.934 tors. eta vs tors. theta energy: -20.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -234.255845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.255845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.255845 (E_RNA) where: Base-Base interactions energy: -169.322 where: short stacking energy: -55.470 Base-Backbone interact. energy: -0.087 local terms energy: -64.846401 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -12.063 flat angles C4'-P-C4' energy: -14.808 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -13.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -216.703027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.703027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.703027 (E_RNA) where: Base-Base interactions energy: -143.753 where: short stacking energy: -61.792 Base-Backbone interact. energy: -0.040 local terms energy: -72.910432 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -14.442 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -15.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -220.224607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.224607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.224607 (E_RNA) where: Base-Base interactions energy: -152.588 where: short stacking energy: -66.643 Base-Backbone interact. energy: -0.002 local terms energy: -67.635022 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -10.221 flat angles C4'-P-C4' energy: -13.394 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -18.429 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: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -86.916578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.916578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.916578 (E_RNA) where: Base-Base interactions energy: -34.908 where: short stacking energy: -31.930 Base-Backbone interact. energy: 1.721 local terms energy: -53.728839 where: bonds (distance) C4'-P energy: -9.564 bonds (distance) P-C4' energy: -12.623 flat angles C4'-P-C4' energy: -14.400 flat angles P-C4'-P energy: -9.130 tors. eta vs tors. theta energy: -8.011 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: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -257.037261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.037261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.037261 (E_RNA) where: Base-Base interactions energy: -179.370 where: short stacking energy: -74.150 Base-Backbone interact. energy: -0.054 local terms energy: -77.612556 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -13.443 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -21.175 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: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -256.765627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.765627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.765627 (E_RNA) where: Base-Base interactions energy: -184.250 where: short stacking energy: -65.865 Base-Backbone interact. energy: -0.015 local terms energy: -72.499919 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -14.535 flat angles C4'-P-C4' energy: -12.549 flat angles P-C4'-P energy: -11.387 tors. eta vs tors. theta energy: -19.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -260.951787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.951787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.951787 (E_RNA) where: Base-Base interactions energy: -180.087 where: short stacking energy: -79.326 Base-Backbone interact. energy: -0.578 local terms energy: -80.286681 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -13.997 flat angles C4'-P-C4' energy: -17.016 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -22.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -252.958961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.958961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.958961 (E_RNA) where: Base-Base interactions energy: -179.430 where: short stacking energy: -71.359 Base-Backbone interact. energy: -0.088 local terms energy: -73.441387 where: bonds (distance) C4'-P energy: -11.401 bonds (distance) P-C4' energy: -14.662 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -19.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -252.314887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.314887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.314887 (E_RNA) where: Base-Base interactions energy: -176.655 where: short stacking energy: -73.358 Base-Backbone interact. energy: -0.091 local terms energy: -75.568976 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -13.342 flat angles P-C4'-P energy: -10.730 tors. eta vs tors. theta energy: -21.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -251.778592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.778592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.778592 (E_RNA) where: Base-Base interactions energy: -180.088 where: short stacking energy: -69.493 Base-Backbone interact. energy: -0.405 local terms energy: -71.285399 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -9.253 flat angles C4'-P-C4' energy: -16.937 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -20.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -211.832108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.832108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.832108 (E_RNA) where: Base-Base interactions energy: -144.116 where: short stacking energy: -67.336 Base-Backbone interact. energy: -0.002 local terms energy: -67.714271 where: bonds (distance) C4'-P energy: -14.741 bonds (distance) P-C4' energy: -10.347 flat angles C4'-P-C4' energy: -15.996 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -17.747 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: 1 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -222.438799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.438799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.438799 (E_RNA) where: Base-Base interactions energy: -155.598 where: short stacking energy: -60.357 Base-Backbone interact. energy: -0.008 local terms energy: -66.832874 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -13.424 flat angles C4'-P-C4' energy: -13.182 flat angles P-C4'-P energy: -8.693 tors. eta vs tors. theta energy: -15.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -207.358100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.358100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.358100 (E_RNA) where: Base-Base interactions energy: -134.930 where: short stacking energy: -62.790 Base-Backbone interact. energy: -0.004 local terms energy: -72.424804 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -14.652 flat angles C4'-P-C4' energy: -13.533 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -19.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -84.149849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.149849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.149849 (E_RNA) where: Base-Base interactions energy: -32.238 where: short stacking energy: -21.056 Base-Backbone interact. energy: -0.212 local terms energy: -51.699756 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -9.892 flat angles P-C4'-P energy: -9.202 tors. eta vs tors. theta energy: -5.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -264.270535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.270535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.270535 (E_RNA) where: Base-Base interactions energy: -178.208 where: short stacking energy: -73.015 Base-Backbone interact. energy: -0.095 local terms energy: -85.967351 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -22.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -265.169531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.169531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.169531 (E_RNA) where: Base-Base interactions energy: -185.297 where: short stacking energy: -69.284 Base-Backbone interact. energy: -0.022 local terms energy: -79.850755 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -19.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -253.202893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.202893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.202893 (E_RNA) where: Base-Base interactions energy: -181.898 where: short stacking energy: -73.214 Base-Backbone interact. energy: -0.045 local terms energy: -71.260449 where: bonds (distance) C4'-P energy: -10.981 bonds (distance) P-C4' energy: -17.267 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -8.134 tors. eta vs tors. theta energy: -21.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -246.585848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.585848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.585848 (E_RNA) where: Base-Base interactions energy: -173.463 where: short stacking energy: -74.196 Base-Backbone interact. energy: -0.034 local terms energy: -73.089129 where: bonds (distance) C4'-P energy: -12.883 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -8.562 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: 5, replica: 10 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -245.153551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.153551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.153551 (E_RNA) where: Base-Base interactions energy: -164.610 where: short stacking energy: -58.585 Base-Backbone interact. energy: 1.616 local terms energy: -82.160367 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -18.793 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: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -249.919090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.919090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.919090 (E_RNA) where: Base-Base interactions energy: -183.826 where: short stacking energy: -71.879 Base-Backbone interact. energy: -0.059 local terms energy: -66.034919 where: bonds (distance) C4'-P energy: -12.203 bonds (distance) P-C4' energy: -10.537 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -19.603 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: 1 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -216.324024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.324024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.324024 (E_RNA) where: Base-Base interactions energy: -150.573 where: short stacking energy: -72.216 Base-Backbone interact. energy: -0.004 local terms energy: -65.747207 where: bonds (distance) C4'-P energy: -12.199 bonds (distance) P-C4' energy: -11.371 flat angles C4'-P-C4' energy: -13.090 flat angles P-C4'-P energy: -10.637 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: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -210.575620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.575620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.575620 (E_RNA) where: Base-Base interactions energy: -160.584 where: short stacking energy: -59.819 Base-Backbone interact. energy: -0.177 local terms energy: -49.814027 where: bonds (distance) C4'-P energy: -10.211 bonds (distance) P-C4' energy: -8.100 flat angles C4'-P-C4' energy: -12.586 flat angles P-C4'-P energy: -7.869 tors. eta vs tors. theta energy: -11.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -208.386588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.386588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.386588 (E_RNA) where: Base-Base interactions energy: -150.681 where: short stacking energy: -63.907 Base-Backbone interact. energy: -0.005 local terms energy: -57.700855 where: bonds (distance) C4'-P energy: -11.516 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -10.778 flat angles P-C4'-P energy: -6.520 tors. eta vs tors. theta energy: -14.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -84.449586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.449586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.449586 (E_RNA) where: Base-Base interactions energy: -41.812 where: short stacking energy: -27.792 Base-Backbone interact. energy: 0.426 local terms energy: -43.063726 where: bonds (distance) C4'-P energy: -11.742 bonds (distance) P-C4' energy: -14.270 flat angles C4'-P-C4' energy: -8.108 flat angles P-C4'-P energy: -5.831 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: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -262.082860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.082860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.082860 (E_RNA) where: Base-Base interactions energy: -180.046 where: short stacking energy: -74.752 Base-Backbone interact. energy: -0.002 local terms energy: -82.035517 where: bonds (distance) C4'-P energy: -14.388 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -17.476 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -22.303 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: 6 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -261.043424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.043424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.043424 (E_RNA) where: Base-Base interactions energy: -179.416 where: short stacking energy: -76.856 Base-Backbone interact. energy: -0.030 local terms energy: -81.597517 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -9.554 tors. eta vs tors. theta energy: -23.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -254.609719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.609719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.609719 (E_RNA) where: Base-Base interactions energy: -179.239 where: short stacking energy: -70.200 Base-Backbone interact. energy: -0.027 local terms energy: -75.343588 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -13.613 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -21.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -253.321118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.321118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.321118 (E_RNA) where: Base-Base interactions energy: -177.040 where: short stacking energy: -75.332 Base-Backbone interact. energy: -0.108 local terms energy: -76.173652 where: bonds (distance) C4'-P energy: -14.470 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -15.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -250.506117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.506117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.506117 (E_RNA) where: Base-Base interactions energy: -183.736 where: short stacking energy: -76.464 Base-Backbone interact. energy: -0.256 local terms energy: -66.514146 where: bonds (distance) C4'-P energy: -12.708 bonds (distance) P-C4' energy: -13.716 flat angles C4'-P-C4' energy: -11.577 flat angles P-C4'-P energy: -6.564 tors. eta vs tors. theta energy: -21.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -253.061893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.061893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.061893 (E_RNA) where: Base-Base interactions energy: -178.812 where: short stacking energy: -73.337 Base-Backbone interact. energy: -0.033 local terms energy: -74.217438 where: bonds (distance) C4'-P energy: -12.903 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -16.392 flat angles P-C4'-P energy: -10.804 tors. eta vs tors. theta energy: -19.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -234.898008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.898008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.898008 (E_RNA) where: Base-Base interactions energy: -166.371 where: short stacking energy: -59.383 Base-Backbone interact. energy: -0.706 local terms energy: -67.821020 where: bonds (distance) C4'-P energy: -11.021 bonds (distance) P-C4' energy: -12.653 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -10.180 tors. eta vs tors. theta energy: -17.565 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: 333 Temperature: 1.250000 Total energy: -220.294422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.294422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.294422 (E_RNA) where: Base-Base interactions energy: -164.766 where: short stacking energy: -54.140 Base-Backbone interact. energy: -0.090 local terms energy: -55.438375 where: bonds (distance) C4'-P energy: -10.521 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -10.264 flat angles P-C4'-P energy: -6.969 tors. eta vs tors. theta energy: -12.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -209.016079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.016079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.016079 (E_RNA) where: Base-Base interactions energy: -142.224 where: short stacking energy: -56.644 Base-Backbone interact. energy: -0.291 local terms energy: -66.501282 where: bonds (distance) C4'-P energy: -12.310 bonds (distance) P-C4' energy: -14.491 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -8.367 tors. eta vs tors. theta energy: -14.316 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: 7 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -81.740127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.740127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.740127 (E_RNA) where: Base-Base interactions energy: -34.153 where: short stacking energy: -34.153 Base-Backbone interact. energy: -0.133 local terms energy: -47.453971 where: bonds (distance) C4'-P energy: -13.623 bonds (distance) P-C4' energy: -10.629 flat angles C4'-P-C4' energy: -10.364 flat angles P-C4'-P energy: -3.433 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: 1, replica: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -266.363637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.363637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.363637 (E_RNA) where: Base-Base interactions energy: -190.432 where: short stacking energy: -77.021 Base-Backbone interact. energy: -0.097 local terms energy: -75.834731 where: bonds (distance) C4'-P energy: -14.617 bonds (distance) P-C4' energy: -11.569 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -20.969 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: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -262.109255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.109255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.109255 (E_RNA) where: Base-Base interactions energy: -184.169 where: short stacking energy: -69.582 Base-Backbone interact. energy: -0.077 local terms energy: -77.863105 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -18.716 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: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -253.979526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.979526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.979526 (E_RNA) where: Base-Base interactions energy: -184.291 where: short stacking energy: -69.003 Base-Backbone interact. energy: -0.067 local terms energy: -69.620692 where: bonds (distance) C4'-P energy: -7.003 bonds (distance) P-C4' energy: -12.888 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -12.146 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: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -252.249773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.249773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.249773 (E_RNA) where: Base-Base interactions energy: -180.283 where: short stacking energy: -74.979 Base-Backbone interact. energy: -0.110 local terms energy: -71.857161 where: bonds (distance) C4'-P energy: -11.482 bonds (distance) P-C4' energy: -14.473 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -19.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -247.614262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.614262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.614262 (E_RNA) where: Base-Base interactions energy: -178.256 where: short stacking energy: -68.103 Base-Backbone interact. energy: -0.001 local terms energy: -69.357286 where: bonds (distance) C4'-P energy: -10.322 bonds (distance) P-C4' energy: -12.753 flat angles C4'-P-C4' energy: -13.095 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -21.958 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: 6, replica: 10 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -242.648618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.648618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.648618 (E_RNA) where: Base-Base interactions energy: -168.605 where: short stacking energy: -65.182 Base-Backbone interact. energy: -0.006 local terms energy: -74.037575 where: bonds (distance) C4'-P energy: -13.337 bonds (distance) P-C4' energy: -13.736 flat angles C4'-P-C4' energy: -17.017 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -19.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -232.374580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.374580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.374580 (E_RNA) where: Base-Base interactions energy: -165.228 where: short stacking energy: -64.411 Base-Backbone interact. energy: 0.381 local terms energy: -67.527868 where: bonds (distance) C4'-P energy: -10.856 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -15.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -235.445047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.445047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.445047 (E_RNA) where: Base-Base interactions energy: -171.309 where: short stacking energy: -73.851 Base-Backbone interact. energy: -0.445 local terms energy: -63.691021 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -11.355 flat angles C4'-P-C4' energy: -11.227 flat angles P-C4'-P energy: -7.116 tors. eta vs tors. theta energy: -19.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -222.981276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.981276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.981276 (E_RNA) where: Base-Base interactions energy: -152.045 where: short stacking energy: -67.532 Base-Backbone interact. energy: -0.098 local terms energy: -70.838251 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -12.708 flat angles C4'-P-C4' energy: -16.049 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -18.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -73.422324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.422324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.422324 (E_RNA) where: Base-Base interactions energy: -34.130 where: short stacking energy: -27.331 Base-Backbone interact. energy: -0.398 local terms energy: -38.894437 where: bonds (distance) C4'-P energy: -5.745 bonds (distance) P-C4' energy: -8.035 flat angles C4'-P-C4' energy: -13.501 flat angles P-C4'-P energy: -7.996 tors. eta vs tors. theta energy: -3.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -265.378366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.378366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.378366 (E_RNA) where: Base-Base interactions energy: -189.670 where: short stacking energy: -76.295 Base-Backbone interact. energy: -0.011 local terms energy: -75.697610 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -18.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -253.942438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.942438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.942438 (E_RNA) where: Base-Base interactions energy: -184.581 where: short stacking energy: -70.931 Base-Backbone interact. energy: -0.050 local terms energy: -69.312128 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -14.531 flat angles C4'-P-C4' energy: -13.610 flat angles P-C4'-P energy: -7.085 tors. eta vs tors. theta energy: -18.220 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: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -252.113843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.113843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.113843 (E_RNA) where: Base-Base interactions energy: -184.434 where: short stacking energy: -73.754 Base-Backbone interact. energy: -0.360 local terms energy: -67.319628 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -11.498 flat angles C4'-P-C4' energy: -14.029 flat angles P-C4'-P energy: -7.743 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: 4, replica: 2 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -260.056270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.056270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.056270 (E_RNA) where: Base-Base interactions energy: -183.804 where: short stacking energy: -69.069 Base-Backbone interact. energy: -0.591 local terms energy: -75.660942 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -13.873 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -20.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -232.455317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.455317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.455317 (E_RNA) where: Base-Base interactions energy: -164.483 where: short stacking energy: -71.751 Base-Backbone interact. energy: -0.003 local terms energy: -67.969851 where: bonds (distance) C4'-P energy: -10.683 bonds (distance) P-C4' energy: -12.415 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -11.792 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: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -247.016017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.016017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.016017 (E_RNA) where: Base-Base interactions energy: -176.475 where: short stacking energy: -60.106 Base-Backbone interact. energy: -0.197 local terms energy: -70.344113 where: bonds (distance) C4'-P energy: -14.342 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -10.692 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -18.748 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: 7, replica: 10 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -208.924659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.924659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.924659 (E_RNA) where: Base-Base interactions energy: -144.292 where: short stacking energy: -61.651 Base-Backbone interact. energy: -0.106 local terms energy: -64.526358 where: bonds (distance) C4'-P energy: -13.642 bonds (distance) P-C4' energy: -15.587 flat angles C4'-P-C4' energy: -8.012 flat angles P-C4'-P energy: -8.510 tors. eta vs tors. theta energy: -18.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -249.812967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.812967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.812967 (E_RNA) where: Base-Base interactions energy: -176.302 where: short stacking energy: -68.047 Base-Backbone interact. energy: -0.029 local terms energy: -73.481714 where: bonds (distance) C4'-P energy: -11.849 bonds (distance) P-C4' energy: -13.284 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -20.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -232.852754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.852754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.852754 (E_RNA) where: Base-Base interactions energy: -164.050 where: short stacking energy: -56.074 Base-Backbone interact. energy: -0.824 local terms energy: -67.978226 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -11.555 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: 7 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -83.110214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.110214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.110214 (E_RNA) where: Base-Base interactions energy: -34.211 where: short stacking energy: -28.481 Base-Backbone interact. energy: -0.214 local terms energy: -48.685551 where: bonds (distance) C4'-P energy: -9.209 bonds (distance) P-C4' energy: -11.500 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -3.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -273.445270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.445270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.445270 (E_RNA) where: Base-Base interactions energy: -196.047 where: short stacking energy: -74.476 Base-Backbone interact. energy: -0.639 local terms energy: -76.758800 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -17.549 flat angles C4'-P-C4' energy: -14.301 flat angles P-C4'-P energy: -9.415 tors. eta vs tors. theta energy: -18.625 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: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -261.888057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.888057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.888057 (E_RNA) where: Base-Base interactions energy: -185.486 where: short stacking energy: -75.584 Base-Backbone interact. energy: -0.002 local terms energy: -76.400075 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -21.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -254.629725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.629725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.629725 (E_RNA) where: Base-Base interactions energy: -174.828 where: short stacking energy: -74.329 Base-Backbone interact. energy: -0.007 local terms energy: -79.794006 where: bonds (distance) C4'-P energy: -14.450 bonds (distance) P-C4' energy: -13.679 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -22.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -250.585718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.585718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.585718 (E_RNA) where: Base-Base interactions energy: -180.596 where: short stacking energy: -74.129 Base-Backbone interact. energy: -0.001 local terms energy: -69.988064 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -8.026 flat angles C4'-P-C4' energy: -12.874 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -20.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -249.857830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.857830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.857830 (E_RNA) where: Base-Base interactions energy: -178.230 where: short stacking energy: -70.206 Base-Backbone interact. energy: -0.066 local terms energy: -71.561364 where: bonds (distance) C4'-P energy: -12.427 bonds (distance) P-C4' energy: -15.467 flat angles C4'-P-C4' energy: -14.762 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -16.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -241.742500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.742500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.742500 (E_RNA) where: Base-Base interactions energy: -167.216 where: short stacking energy: -69.333 Base-Backbone interact. energy: -0.092 local terms energy: -74.434139 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -13.061 flat angles C4'-P-C4' energy: -14.632 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -20.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -247.725410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.725410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.725410 (E_RNA) where: Base-Base interactions energy: -176.675 where: short stacking energy: -67.014 Base-Backbone interact. energy: -0.020 local terms energy: -71.030226 where: bonds (distance) C4'-P energy: -9.746 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -18.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -227.631201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.631201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.631201 (E_RNA) where: Base-Base interactions energy: -168.460 where: short stacking energy: -58.164 Base-Backbone interact. energy: -0.076 local terms energy: -59.095241 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -10.891 flat angles C4'-P-C4' energy: -12.164 flat angles P-C4'-P energy: -8.052 tors. eta vs tors. theta energy: -13.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -236.367989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.367989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.367989 (E_RNA) where: Base-Base interactions energy: -168.467 where: short stacking energy: -67.665 Base-Backbone interact. energy: -0.119 local terms energy: -67.782024 where: bonds (distance) C4'-P energy: -9.453 bonds (distance) P-C4' energy: -14.176 flat angles C4'-P-C4' energy: -13.631 flat angles P-C4'-P energy: -7.848 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: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -84.797429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.797429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.797429 (E_RNA) where: Base-Base interactions energy: -38.864 where: short stacking energy: -26.092 Base-Backbone interact. energy: -0.302 local terms energy: -45.631056 where: bonds (distance) C4'-P energy: -9.243 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -4.021 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: 9 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -267.682981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.682981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.682981 (E_RNA) where: Base-Base interactions energy: -196.895 where: short stacking energy: -77.564 Base-Backbone interact. energy: -0.113 local terms energy: -70.675141 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -12.388 flat angles C4'-P-C4' energy: -16.617 flat angles P-C4'-P energy: -7.807 tors. eta vs tors. theta energy: -18.696 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: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -260.556827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.556827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.556827 (E_RNA) where: Base-Base interactions energy: -180.873 where: short stacking energy: -75.847 Base-Backbone interact. energy: -0.012 local terms energy: -79.671582 where: bonds (distance) C4'-P energy: -13.274 bonds (distance) P-C4' energy: -15.819 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -23.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -258.676334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.676334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.676334 (E_RNA) where: Base-Base interactions energy: -181.711 where: short stacking energy: -72.303 Base-Backbone interact. energy: -0.382 local terms energy: -76.582955 where: bonds (distance) C4'-P energy: -16.350 bonds (distance) P-C4' energy: -13.490 flat angles C4'-P-C4' energy: -14.673 flat angles P-C4'-P energy: -10.444 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: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -261.708518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.708518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.708518 (E_RNA) where: Base-Base interactions energy: -196.049 where: short stacking energy: -74.779 Base-Backbone interact. energy: -0.058 local terms energy: -65.601577 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -11.380 flat angles C4'-P-C4' energy: -14.139 flat angles P-C4'-P energy: -3.742 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: 5, replica: 4 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -247.485550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.485550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.485550 (E_RNA) where: Base-Base interactions energy: -180.372 where: short stacking energy: -72.101 Base-Backbone interact. energy: -0.083 local terms energy: -67.029765 where: bonds (distance) C4'-P energy: -7.872 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -5.376 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: 6, replica: 1 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -241.580073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.580073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.580073 (E_RNA) where: Base-Base interactions energy: -172.297 where: short stacking energy: -67.955 Base-Backbone interact. energy: -0.057 local terms energy: -69.226210 where: bonds (distance) C4'-P energy: -10.111 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -12.690 flat angles P-C4'-P energy: -9.618 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: 7, replica: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -238.940815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.940815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.940815 (E_RNA) where: Base-Base interactions energy: -166.609 where: short stacking energy: -65.195 Base-Backbone interact. energy: 0.068 local terms energy: -72.399375 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -13.459 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -17.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -246.060525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.060525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.060525 (E_RNA) where: Base-Base interactions energy: -177.034 where: short stacking energy: -69.285 Base-Backbone interact. energy: -0.117 local terms energy: -68.909232 where: bonds (distance) C4'-P energy: -11.577 bonds (distance) P-C4' energy: -13.780 flat angles C4'-P-C4' energy: -11.338 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -20.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -211.396475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.396475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.396475 (E_RNA) where: Base-Base interactions energy: -153.195 where: short stacking energy: -58.776 Base-Backbone interact. energy: -0.498 local terms energy: -57.703448 where: bonds (distance) C4'-P energy: -12.766 bonds (distance) P-C4' energy: -12.084 flat angles C4'-P-C4' energy: -6.277 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -16.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -85.350022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.350022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.350022 (E_RNA) where: Base-Base interactions energy: -31.243 where: short stacking energy: -30.862 Base-Backbone interact. energy: -0.029 local terms energy: -54.078380 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -10.112 flat angles P-C4'-P energy: -5.758 tors. eta vs tors. theta energy: -7.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -263.566416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.566416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.566416 (E_RNA) where: Base-Base interactions energy: -195.771 where: short stacking energy: -72.446 Base-Backbone interact. energy: -0.082 local terms energy: -67.714032 where: bonds (distance) C4'-P energy: -13.821 bonds (distance) P-C4' energy: -15.912 flat angles C4'-P-C4' energy: -15.326 flat angles P-C4'-P energy: -9.232 tors. eta vs tors. theta energy: -13.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -257.862671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.862671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.862671 (E_RNA) where: Base-Base interactions energy: -183.844 where: short stacking energy: -73.220 Base-Backbone interact. energy: -0.092 local terms energy: -73.926123 where: bonds (distance) C4'-P energy: -12.397 bonds (distance) P-C4' energy: -16.421 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -11.855 tors. eta vs tors. theta energy: -18.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -265.583429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.583429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.583429 (E_RNA) where: Base-Base interactions energy: -195.211 where: short stacking energy: -75.909 Base-Backbone interact. energy: -0.075 local terms energy: -70.297371 where: bonds (distance) C4'-P energy: -13.613 bonds (distance) P-C4' energy: -15.153 flat angles C4'-P-C4' energy: -16.641 flat angles P-C4'-P energy: -3.438 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: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -254.436822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.436822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.436822 (E_RNA) where: Base-Base interactions energy: -188.648 where: short stacking energy: -66.666 Base-Backbone interact. energy: -0.169 local terms energy: -65.619148 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -14.204 flat angles C4'-P-C4' energy: -12.944 flat angles P-C4'-P energy: -6.576 tors. eta vs tors. theta energy: -17.646 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: 338 Temperature: 1.100000 Total energy: -249.491706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.491706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.491706 (E_RNA) where: Base-Base interactions energy: -180.111 where: short stacking energy: -67.192 Base-Backbone interact. energy: -0.012 local terms energy: -69.368640 where: bonds (distance) C4'-P energy: -10.976 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -15.156 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -18.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -244.584859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.584859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.584859 (E_RNA) where: Base-Base interactions energy: -173.029 where: short stacking energy: -70.881 Base-Backbone interact. energy: -0.005 local terms energy: -71.550465 where: bonds (distance) C4'-P energy: -14.243 bonds (distance) P-C4' energy: -12.989 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: -18.364 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: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -249.274352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.274352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.274352 (E_RNA) where: Base-Base interactions energy: -172.536 where: short stacking energy: -73.412 Base-Backbone interact. energy: 0.518 local terms energy: -77.256166 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -15.290 flat angles C4'-P-C4' energy: -16.521 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -22.701 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: 8, replica: 3 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -238.279682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.279682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.279682 (E_RNA) where: Base-Base interactions energy: -166.949 where: short stacking energy: -68.229 Base-Backbone interact. energy: -0.001 local terms energy: -71.329433 where: bonds (distance) C4'-P energy: -10.733 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -14.429 flat angles P-C4'-P energy: -7.002 tors. eta vs tors. theta energy: -22.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -229.270756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.270756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.270756 (E_RNA) where: Base-Base interactions energy: -158.188 where: short stacking energy: -65.167 Base-Backbone interact. energy: 0.084 local terms energy: -71.167064 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -11.362 flat angles C4'-P-C4' energy: -13.263 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -19.378 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: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -82.351954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.351954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.351954 (E_RNA) where: Base-Base interactions energy: -28.359 where: short stacking energy: -28.685 Base-Backbone interact. energy: -0.392 local terms energy: -53.600892 where: bonds (distance) C4'-P energy: -11.937 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -9.262 tors. eta vs tors. theta energy: -1.639 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: 2 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -256.661493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.661493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.661493 (E_RNA) where: Base-Base interactions energy: -181.304 where: short stacking energy: -69.347 Base-Backbone interact. energy: -0.275 local terms energy: -75.082340 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -16.417 flat angles P-C4'-P energy: -9.130 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: 2, replica: 8 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -273.466025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.466025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.466025 (E_RNA) where: Base-Base interactions energy: -202.878 where: short stacking energy: -72.070 Base-Backbone interact. energy: -0.109 local terms energy: -70.479366 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -6.747 tors. eta vs tors. theta energy: -15.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -256.891296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.891296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.891296 (E_RNA) where: Base-Base interactions energy: -179.640 where: short stacking energy: -79.482 Base-Backbone interact. energy: -0.002 local terms energy: -77.249597 where: bonds (distance) C4'-P energy: -14.070 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -9.895 tors. eta vs tors. theta energy: -22.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -257.117815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.117815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.117815 (E_RNA) where: Base-Base interactions energy: -177.256 where: short stacking energy: -72.885 Base-Backbone interact. energy: -0.162 local terms energy: -79.700367 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -12.888 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -23.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -248.736088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.736088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.736088 (E_RNA) where: Base-Base interactions energy: -179.116 where: short stacking energy: -66.830 Base-Backbone interact. energy: -0.047 local terms energy: -69.573407 where: bonds (distance) C4'-P energy: -12.559 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -9.862 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -18.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -243.097596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.097596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.097596 (E_RNA) where: Base-Base interactions energy: -170.530 where: short stacking energy: -71.035 Base-Backbone interact. energy: -0.004 local terms energy: -72.563713 where: bonds (distance) C4'-P energy: -12.203 bonds (distance) P-C4' energy: -13.973 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -9.354 tors. eta vs tors. theta energy: -20.619 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: 4 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -242.888213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.888213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.888213 (E_RNA) where: Base-Base interactions energy: -173.868 where: short stacking energy: -67.248 Base-Backbone interact. energy: -0.475 local terms energy: -68.545232 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -13.397 flat angles C4'-P-C4' energy: -13.158 flat angles P-C4'-P energy: -7.384 tors. eta vs tors. theta energy: -17.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -232.111786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.111786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.111786 (E_RNA) where: Base-Base interactions energy: -165.329 where: short stacking energy: -66.401 Base-Backbone interact. energy: -0.923 local terms energy: -65.859262 where: bonds (distance) C4'-P energy: -9.574 bonds (distance) P-C4' energy: -8.480 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -18.267 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: 3 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -244.130936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.130936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.130936 (E_RNA) where: Base-Base interactions energy: -169.786 where: short stacking energy: -69.104 Base-Backbone interact. energy: -0.082 local terms energy: -74.262646 where: bonds (distance) C4'-P energy: -9.566 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -17.387 flat angles P-C4'-P energy: -10.442 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: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -87.545939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.545939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.545939 (E_RNA) where: Base-Base interactions energy: -37.856 where: short stacking energy: -37.856 Base-Backbone interact. energy: -0.094 local terms energy: -49.595019 where: bonds (distance) C4'-P energy: -10.529 bonds (distance) P-C4' energy: -12.972 flat angles C4'-P-C4' energy: -12.933 flat angles P-C4'-P energy: -3.773 tors. eta vs tors. theta energy: -9.387 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: 8 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -278.009433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.009433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.009433 (E_RNA) where: Base-Base interactions energy: -203.772 where: short stacking energy: -71.790 Base-Backbone interact. energy: -0.075 local terms energy: -74.162654 where: bonds (distance) C4'-P energy: -12.903 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -16.823 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -16.475 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: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -252.090467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.090467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.090467 (E_RNA) where: Base-Base interactions energy: -179.081 where: short stacking energy: -70.643 Base-Backbone interact. energy: -0.006 local terms energy: -73.004099 where: bonds (distance) C4'-P energy: -11.900 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: -18.743 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: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -260.607723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.607723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.607723 (E_RNA) where: Base-Base interactions energy: -184.633 where: short stacking energy: -76.346 Base-Backbone interact. energy: -0.382 local terms energy: -75.592578 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -14.439 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -7.365 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: 4, replica: 9 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -252.695963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.695963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.695963 (E_RNA) where: Base-Base interactions energy: -177.028 where: short stacking energy: -74.892 Base-Backbone interact. energy: -0.074 local terms energy: -75.593607 where: bonds (distance) C4'-P energy: -13.698 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -13.459 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -23.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -253.360037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.360037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.360037 (E_RNA) where: Base-Base interactions energy: -180.377 where: short stacking energy: -64.605 Base-Backbone interact. energy: 0.021 local terms energy: -73.004014 where: bonds (distance) C4'-P energy: -11.666 bonds (distance) P-C4' energy: -15.651 flat angles C4'-P-C4' energy: -17.188 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -17.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -237.944304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.944304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.944304 (E_RNA) where: Base-Base interactions energy: -167.684 where: short stacking energy: -69.974 Base-Backbone interact. energy: 0.455 local terms energy: -70.714845 where: bonds (distance) C4'-P energy: -11.999 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -13.920 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -17.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -242.235014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.235014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.235014 (E_RNA) where: Base-Base interactions energy: -173.539 where: short stacking energy: -63.118 Base-Backbone interact. energy: -0.050 local terms energy: -68.645869 where: bonds (distance) C4'-P energy: -10.146 bonds (distance) P-C4' energy: -14.472 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -17.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -229.777811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.777811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.777811 (E_RNA) where: Base-Base interactions energy: -167.056 where: short stacking energy: -59.392 Base-Backbone interact. energy: -0.283 local terms energy: -62.438847 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -11.241 flat angles C4'-P-C4' energy: -12.407 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -16.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -222.110389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.110389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.110389 (E_RNA) where: Base-Base interactions energy: -160.345 where: short stacking energy: -59.377 Base-Backbone interact. energy: -0.066 local terms energy: -61.700048 where: bonds (distance) C4'-P energy: -10.208 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -10.253 flat angles P-C4'-P energy: -8.968 tors. eta vs tors. theta energy: -16.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -79.481697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.481697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.481697 (E_RNA) where: Base-Base interactions energy: -32.138 where: short stacking energy: -32.138 Base-Backbone interact. energy: -0.376 local terms energy: -46.967079 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -15.730 flat angles C4'-P-C4' energy: -7.902 flat angles P-C4'-P energy: -6.031 tors. eta vs tors. theta energy: -3.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -274.274625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.274625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.274625 (E_RNA) where: Base-Base interactions energy: -200.600 where: short stacking energy: -73.796 Base-Backbone interact. energy: -0.039 local terms energy: -73.635855 where: bonds (distance) C4'-P energy: -13.655 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -8.306 tors. eta vs tors. theta energy: -16.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -261.276394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.276394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.276394 (E_RNA) where: Base-Base interactions energy: -181.720 where: short stacking energy: -77.157 Base-Backbone interact. energy: -0.007 local terms energy: -79.549821 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -15.244 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -22.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -259.611612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.611612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.611612 (E_RNA) where: Base-Base interactions energy: -189.699 where: short stacking energy: -67.144 Base-Backbone interact. energy: -0.447 local terms energy: -69.466243 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -9.430 tors. eta vs tors. theta energy: -14.640 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: 9 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -250.232925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.232925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.232925 (E_RNA) where: Base-Base interactions energy: -182.791 where: short stacking energy: -75.828 Base-Backbone interact. energy: -0.066 local terms energy: -67.375684 where: bonds (distance) C4'-P energy: -10.965 bonds (distance) P-C4' energy: -9.179 flat angles C4'-P-C4' energy: -14.033 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -19.367 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: 1 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -253.051232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.051232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.051232 (E_RNA) where: Base-Base interactions energy: -190.128 where: short stacking energy: -75.430 Base-Backbone interact. energy: -0.004 local terms energy: -62.918862 where: bonds (distance) C4'-P energy: -10.753 bonds (distance) P-C4' energy: -12.443 flat angles C4'-P-C4' energy: -15.991 flat angles P-C4'-P energy: -3.303 tors. eta vs tors. theta energy: -20.429 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: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -248.398410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.398410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.398410 (E_RNA) where: Base-Base interactions energy: -175.890 where: short stacking energy: -70.369 Base-Backbone interact. energy: -0.043 local terms energy: -72.465404 where: bonds (distance) C4'-P energy: -11.696 bonds (distance) P-C4' energy: -15.667 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -17.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -233.730300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.730300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.730300 (E_RNA) where: Base-Base interactions energy: -164.295 where: short stacking energy: -67.754 Base-Backbone interact. energy: -0.061 local terms energy: -69.373909 where: bonds (distance) C4'-P energy: -10.942 bonds (distance) P-C4' energy: -10.969 flat angles C4'-P-C4' energy: -15.769 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -20.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -232.823376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.823376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.823376 (E_RNA) where: Base-Base interactions energy: -160.885 where: short stacking energy: -60.433 Base-Backbone interact. energy: -0.239 local terms energy: -71.698986 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -13.057 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -18.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -222.990825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.990825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.990825 (E_RNA) where: Base-Base interactions energy: -166.549 where: short stacking energy: -59.497 Base-Backbone interact. energy: -0.080 local terms energy: -56.361794 where: bonds (distance) C4'-P energy: -8.352 bonds (distance) P-C4' energy: -10.777 flat angles C4'-P-C4' energy: -10.973 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -14.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -99.203749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.203749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.203749 (E_RNA) where: Base-Base interactions energy: -50.845 where: short stacking energy: -29.133 Base-Backbone interact. energy: -0.714 local terms energy: -47.644726 where: bonds (distance) C4'-P energy: -12.385 bonds (distance) P-C4' energy: -10.259 flat angles C4'-P-C4' energy: -15.346 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -0.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -260.603044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.603044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.603044 (E_RNA) where: Base-Base interactions energy: -182.311 where: short stacking energy: -76.588 Base-Backbone interact. energy: 0.334 local terms energy: -78.626460 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -17.739 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -8.887 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: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -271.570585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.570585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.570585 (E_RNA) where: Base-Base interactions energy: -199.331 where: short stacking energy: -77.235 Base-Backbone interact. energy: -0.015 local terms energy: -72.224866 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -14.954 flat angles C4'-P-C4' energy: -14.896 flat angles P-C4'-P energy: -5.292 tors. eta vs tors. theta energy: -20.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -260.779987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.779987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.779987 (E_RNA) where: Base-Base interactions energy: -195.510 where: short stacking energy: -67.127 Base-Backbone interact. energy: -0.294 local terms energy: -64.975876 where: bonds (distance) C4'-P energy: -11.752 bonds (distance) P-C4' energy: -10.529 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -16.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -252.065208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.065208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.065208 (E_RNA) where: Base-Base interactions energy: -175.235 where: short stacking energy: -66.222 Base-Backbone interact. energy: -0.084 local terms energy: -76.747059 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -13.952 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -20.650 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: 5 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -244.123951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.123951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.123951 (E_RNA) where: Base-Base interactions energy: -170.495 where: short stacking energy: -71.171 Base-Backbone interact. energy: -0.099 local terms energy: -73.529463 where: bonds (distance) C4'-P energy: -12.206 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -21.909 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: 1 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -255.807561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.807561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.807561 (E_RNA) where: Base-Base interactions energy: -179.910 where: short stacking energy: -69.578 Base-Backbone interact. energy: -0.009 local terms energy: -75.888798 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -16.319 flat angles P-C4'-P energy: -6.353 tors. eta vs tors. theta energy: -21.590 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: 4 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -245.269084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.269084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.269084 (E_RNA) where: Base-Base interactions energy: -175.493 where: short stacking energy: -65.201 Base-Backbone interact. energy: -0.047 local terms energy: -69.729211 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -15.892 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -4.440 tors. eta vs tors. theta energy: -18.238 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: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -233.318448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.318448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.318448 (E_RNA) where: Base-Base interactions energy: -163.976 where: short stacking energy: -62.632 Base-Backbone interact. energy: -0.390 local terms energy: -68.952277 where: bonds (distance) C4'-P energy: -12.898 bonds (distance) P-C4' energy: -12.234 flat angles C4'-P-C4' energy: -13.995 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -19.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -221.217445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.217445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.217445 (E_RNA) where: Base-Base interactions energy: -165.227 where: short stacking energy: -56.534 Base-Backbone interact. energy: -0.722 local terms energy: -55.268933 where: bonds (distance) C4'-P energy: -11.495 bonds (distance) P-C4' energy: -6.653 flat angles C4'-P-C4' energy: -14.832 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: -11.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -82.760651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.760651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.760651 (E_RNA) where: Base-Base interactions energy: -35.175 where: short stacking energy: -32.550 Base-Backbone interact. energy: -0.052 local terms energy: -47.533170 where: bonds (distance) C4'-P energy: -11.183 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -13.300 flat angles P-C4'-P energy: -5.113 tors. eta vs tors. theta energy: -2.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -256.339369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.339369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.339369 (E_RNA) where: Base-Base interactions energy: -178.805 where: short stacking energy: -69.310 Base-Backbone interact. energy: -0.286 local terms energy: -77.248669 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -15.611 flat angles C4'-P-C4' energy: -17.535 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -15.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -264.068787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.068787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.068787 (E_RNA) where: Base-Base interactions energy: -191.605 where: short stacking energy: -75.755 Base-Backbone interact. energy: -0.468 local terms energy: -71.995310 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -12.640 flat angles C4'-P-C4' energy: -15.463 flat angles P-C4'-P energy: -9.786 tors. eta vs tors. theta energy: -19.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -268.149180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.149180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.149180 (E_RNA) where: Base-Base interactions energy: -201.099 where: short stacking energy: -78.443 Base-Backbone interact. energy: -0.162 local terms energy: -66.887860 where: bonds (distance) C4'-P energy: -8.407 bonds (distance) P-C4' energy: -13.011 flat angles C4'-P-C4' energy: -15.861 flat angles P-C4'-P energy: -7.459 tors. eta vs tors. theta energy: -22.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -254.262549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.262549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.262549 (E_RNA) where: Base-Base interactions energy: -175.318 where: short stacking energy: -79.747 Base-Backbone interact. energy: -0.478 local terms energy: -78.466736 where: bonds (distance) C4'-P energy: -15.494 bonds (distance) P-C4' energy: -12.920 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -11.029 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: 5, replica: 5 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -253.573339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.573339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.573339 (E_RNA) where: Base-Base interactions energy: -184.226 where: short stacking energy: -73.610 Base-Backbone interact. energy: -0.023 local terms energy: -69.325080 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -12.871 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -7.652 tors. eta vs tors. theta energy: -19.014 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: 343 Temperature: 1.150000 Total energy: -246.645958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.645958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.645958 (E_RNA) where: Base-Base interactions energy: -165.930 where: short stacking energy: -69.429 Base-Backbone interact. energy: -0.052 local terms energy: -80.664082 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -16.652 flat angles P-C4'-P energy: -12.542 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: 7, replica: 4 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -248.156279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.156279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.156279 (E_RNA) where: Base-Base interactions energy: -175.802 where: short stacking energy: -68.717 Base-Backbone interact. energy: -0.133 local terms energy: -72.221715 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -13.884 flat angles C4'-P-C4' energy: -12.549 flat angles P-C4'-P energy: -7.655 tors. eta vs tors. theta energy: -22.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -232.031619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.031619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.031619 (E_RNA) where: Base-Base interactions energy: -167.752 where: short stacking energy: -63.191 Base-Backbone interact. energy: -0.153 local terms energy: -64.126056 where: bonds (distance) C4'-P energy: -11.431 bonds (distance) P-C4' energy: -14.609 flat angles C4'-P-C4' energy: -13.591 flat angles P-C4'-P energy: -7.621 tors. eta vs tors. theta energy: -16.874 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: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -231.095339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.095339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.095339 (E_RNA) where: Base-Base interactions energy: -165.929 where: short stacking energy: -70.261 Base-Backbone interact. energy: -0.020 local terms energy: -65.145829 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -12.629 flat angles C4'-P-C4' energy: -12.392 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: -18.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -79.236311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.236311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.236311 (E_RNA) where: Base-Base interactions energy: -31.142 where: short stacking energy: -21.151 Base-Backbone interact. energy: -0.083 local terms energy: -48.011522 where: bonds (distance) C4'-P energy: -11.660 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -8.548 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: 1.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -267.769949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.769949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.769949 (E_RNA) where: Base-Base interactions energy: -192.682 where: short stacking energy: -73.145 Base-Backbone interact. energy: -0.092 local terms energy: -74.996138 where: bonds (distance) C4'-P energy: -14.777 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -13.484 flat angles P-C4'-P energy: -11.986 tors. eta vs tors. theta energy: -16.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -267.653794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.653794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.653794 (E_RNA) where: Base-Base interactions energy: -189.868 where: short stacking energy: -78.932 Base-Backbone interact. energy: -0.005 local terms energy: -77.781590 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -13.230 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -9.771 tors. eta vs tors. theta energy: -22.032 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: 9 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -251.859676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.859676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.859676 (E_RNA) where: Base-Base interactions energy: -181.972 where: short stacking energy: -73.667 Base-Backbone interact. energy: -0.221 local terms energy: -69.667026 where: bonds (distance) C4'-P energy: -15.133 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -10.703 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -16.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -268.862153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.862153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.862153 (E_RNA) where: Base-Base interactions energy: -199.979 where: short stacking energy: -81.241 Base-Backbone interact. energy: -0.024 local terms energy: -68.859802 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -13.747 flat angles C4'-P-C4' energy: -14.467 flat angles P-C4'-P energy: -5.655 tors. eta vs tors. theta energy: -20.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -250.684505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.684505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.684505 (E_RNA) where: Base-Base interactions energy: -173.043 where: short stacking energy: -69.845 Base-Backbone interact. energy: -0.101 local terms energy: -77.539991 where: bonds (distance) C4'-P energy: -12.434 bonds (distance) P-C4' energy: -16.901 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -23.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -250.880850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.880850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.880850 (E_RNA) where: Base-Base interactions energy: -178.718 where: short stacking energy: -70.853 Base-Backbone interact. energy: -0.137 local terms energy: -72.025678 where: bonds (distance) C4'-P energy: -12.145 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -15.898 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -18.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -238.660226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.660226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.660226 (E_RNA) where: Base-Base interactions energy: -166.675 where: short stacking energy: -64.689 Base-Backbone interact. energy: -0.585 local terms energy: -71.399851 where: bonds (distance) C4'-P energy: -11.818 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: -21.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -237.550658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.550658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.550658 (E_RNA) where: Base-Base interactions energy: -175.404 where: short stacking energy: -64.314 Base-Backbone interact. energy: -0.193 local terms energy: -61.953194 where: bonds (distance) C4'-P energy: -7.840 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -7.143 tors. eta vs tors. theta energy: -16.616 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: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -210.705797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.705797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.705797 (E_RNA) where: Base-Base interactions energy: -150.339 where: short stacking energy: -65.810 Base-Backbone interact. energy: -0.011 local terms energy: -60.356220 where: bonds (distance) C4'-P energy: -10.423 bonds (distance) P-C4' energy: -12.713 flat angles C4'-P-C4' energy: -12.774 flat angles P-C4'-P energy: -7.466 tors. eta vs tors. theta energy: -16.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -89.795145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.795145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.795145 (E_RNA) where: Base-Base interactions energy: -33.121 where: short stacking energy: -32.015 Base-Backbone interact. energy: -0.054 local terms energy: -56.619726 where: bonds (distance) C4'-P energy: -10.642 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -7.082 tors. eta vs tors. theta energy: -7.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -265.647090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.647090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.647090 (E_RNA) where: Base-Base interactions energy: -189.271 where: short stacking energy: -69.177 Base-Backbone interact. energy: -0.330 local terms energy: -76.046191 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -14.827 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: 9 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -257.445427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.445427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.445427 (E_RNA) where: Base-Base interactions energy: -182.018 where: short stacking energy: -78.176 Base-Backbone interact. energy: -0.050 local terms energy: -75.377231 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -13.878 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -18.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -262.078641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.078641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.078641 (E_RNA) where: Base-Base interactions energy: -180.807 where: short stacking energy: -71.860 Base-Backbone interact. energy: -0.639 local terms energy: -80.632641 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -8.244 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: 4, replica: 1 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -252.502812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.502812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.502812 (E_RNA) where: Base-Base interactions energy: -178.073 where: short stacking energy: -67.325 Base-Backbone interact. energy: -0.056 local terms energy: -74.373704 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -16.051 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -21.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -253.630492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.630492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.630492 (E_RNA) where: Base-Base interactions energy: -177.404 where: short stacking energy: -73.140 Base-Backbone interact. energy: -0.056 local terms energy: -76.171071 where: bonds (distance) C4'-P energy: -13.758 bonds (distance) P-C4' energy: -14.713 flat angles C4'-P-C4' energy: -13.901 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: -21.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -247.739961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.739961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.739961 (E_RNA) where: Base-Base interactions energy: -177.930 where: short stacking energy: -71.343 Base-Backbone interact. energy: -0.002 local terms energy: -69.808027 where: bonds (distance) C4'-P energy: -8.879 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -19.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -233.073342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.073342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.073342 (E_RNA) where: Base-Base interactions energy: -173.998 where: short stacking energy: -63.960 Base-Backbone interact. energy: -0.088 local terms energy: -58.987466 where: bonds (distance) C4'-P energy: -13.258 bonds (distance) P-C4' energy: -12.246 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -5.836 tors. eta vs tors. theta energy: -12.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -214.296623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.296623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.296623 (E_RNA) where: Base-Base interactions energy: -151.784 where: short stacking energy: -66.399 Base-Backbone interact. energy: -0.078 local terms energy: -62.434957 where: bonds (distance) C4'-P energy: -9.957 bonds (distance) P-C4' energy: -9.402 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -10.971 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: 4 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -214.863035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.863035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.863035 (E_RNA) where: Base-Base interactions energy: -152.721 where: short stacking energy: -60.636 Base-Backbone interact. energy: 0.587 local terms energy: -62.729010 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -10.808 flat angles C4'-P-C4' energy: -13.042 flat angles P-C4'-P energy: -8.904 tors. eta vs tors. theta energy: -15.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -74.196964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.196964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.196964 (E_RNA) where: Base-Base interactions energy: -23.365 where: short stacking energy: -13.506 Base-Backbone interact. energy: -0.492 local terms energy: -50.339960 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -10.427 flat angles P-C4'-P energy: -10.320 tors. eta vs tors. theta energy: 1.121 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: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -262.990649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.990649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.990649 (E_RNA) where: Base-Base interactions energy: -181.713 where: short stacking energy: -70.838 Base-Backbone interact. energy: -0.061 local terms energy: -81.216583 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -17.259 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -20.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -266.709084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.709084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.709084 (E_RNA) where: Base-Base interactions energy: -200.401 where: short stacking energy: -73.396 Base-Backbone interact. energy: -0.082 local terms energy: -66.226089 where: bonds (distance) C4'-P energy: -13.030 bonds (distance) P-C4' energy: -14.814 flat angles C4'-P-C4' energy: -11.319 flat angles P-C4'-P energy: -6.660 tors. eta vs tors. theta energy: -20.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -252.846554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.846554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.846554 (E_RNA) where: Base-Base interactions energy: -183.248 where: short stacking energy: -68.170 Base-Backbone interact. energy: -0.083 local terms energy: -69.515650 where: bonds (distance) C4'-P energy: -10.332 bonds (distance) P-C4' energy: -12.961 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -10.664 tors. eta vs tors. theta energy: -19.553 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: 2 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -261.365896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.365896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.365896 (E_RNA) where: Base-Base interactions energy: -192.301 where: short stacking energy: -77.753 Base-Backbone interact. energy: -0.017 local terms energy: -69.048436 where: bonds (distance) C4'-P energy: -7.495 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -16.622 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -20.119 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: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -237.878208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.878208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.878208 (E_RNA) where: Base-Base interactions energy: -169.949 where: short stacking energy: -65.968 Base-Backbone interact. energy: -0.004 local terms energy: -67.924314 where: bonds (distance) C4'-P energy: -14.708 bonds (distance) P-C4' energy: -10.365 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -16.616 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: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -255.362202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.362202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.362202 (E_RNA) where: Base-Base interactions energy: -180.361 where: short stacking energy: -67.133 Base-Backbone interact. energy: -0.087 local terms energy: -74.914300 where: bonds (distance) C4'-P energy: -11.891 bonds (distance) P-C4' energy: -16.685 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -9.451 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: 7, replica: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -210.587700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.587700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.587700 (E_RNA) where: Base-Base interactions energy: -146.365 where: short stacking energy: -59.615 Base-Backbone interact. energy: -0.109 local terms energy: -64.114424 where: bonds (distance) C4'-P energy: -10.563 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -14.776 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -15.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -237.621673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.621673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.621673 (E_RNA) where: Base-Base interactions energy: -168.960 where: short stacking energy: -69.655 Base-Backbone interact. energy: -0.085 local terms energy: -68.576155 where: bonds (distance) C4'-P energy: -11.499 bonds (distance) P-C4' energy: -12.047 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -11.302 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: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -115.580016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.580016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.580016 (E_RNA) where: Base-Base interactions energy: -62.439 where: short stacking energy: -33.696 Base-Backbone interact. energy: -0.012 local terms energy: -53.128910 where: bonds (distance) C4'-P energy: -11.309 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -4.533 tors. eta vs tors. theta energy: -6.210 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: 4 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -202.728404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.728404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.728404 (E_RNA) where: Base-Base interactions energy: -140.470 where: short stacking energy: -68.376 Base-Backbone interact. energy: -0.002 local terms energy: -62.256435 where: bonds (distance) C4'-P energy: -11.880 bonds (distance) P-C4' energy: -9.853 flat angles C4'-P-C4' energy: -11.463 flat angles P-C4'-P energy: -7.701 tors. eta vs tors. theta energy: -21.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -266.692655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.692655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.692655 (E_RNA) where: Base-Base interactions energy: -190.732 where: short stacking energy: -70.906 Base-Backbone interact. energy: -0.088 local terms energy: -75.872559 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -14.399 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -9.427 tors. eta vs tors. theta energy: -19.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -256.266341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.266341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.266341 (E_RNA) where: Base-Base interactions energy: -172.863 where: short stacking energy: -67.557 Base-Backbone interact. energy: -0.027 local terms energy: -83.375846 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -17.226 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -21.128 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: 3, replica: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -263.290844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.290844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.290844 (E_RNA) where: Base-Base interactions energy: -196.684 where: short stacking energy: -70.143 Base-Backbone interact. energy: -0.050 local terms energy: -66.556175 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -7.406 tors. eta vs tors. theta energy: -14.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -255.654358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.654358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.654358 (E_RNA) where: Base-Base interactions energy: -184.179 where: short stacking energy: -71.054 Base-Backbone interact. energy: -0.006 local terms energy: -71.468985 where: bonds (distance) C4'-P energy: -13.142 bonds (distance) P-C4' energy: -14.190 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -18.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -248.689522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.689522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.689522 (E_RNA) where: Base-Base interactions energy: -173.464 where: short stacking energy: -71.416 Base-Backbone interact. energy: -0.184 local terms energy: -75.042137 where: bonds (distance) C4'-P energy: -15.754 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -17.275 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: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -242.237925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.237925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.237925 (E_RNA) where: Base-Base interactions energy: -173.768 where: short stacking energy: -70.015 Base-Backbone interact. energy: -0.901 local terms energy: -67.568804 where: bonds (distance) C4'-P energy: -8.502 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -14.001 flat angles P-C4'-P energy: -8.365 tors. eta vs tors. theta energy: -20.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -241.268816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.268816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.268816 (E_RNA) where: Base-Base interactions energy: -176.580 where: short stacking energy: -63.745 Base-Backbone interact. energy: 0.072 local terms energy: -64.760953 where: bonds (distance) C4'-P energy: -14.371 bonds (distance) P-C4' energy: -7.100 flat angles C4'-P-C4' energy: -15.736 flat angles P-C4'-P energy: -8.005 tors. eta vs tors. theta energy: -19.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -238.208438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.208438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.208438 (E_RNA) where: Base-Base interactions energy: -176.621 where: short stacking energy: -71.011 Base-Backbone interact. energy: -0.080 local terms energy: -61.507159 where: bonds (distance) C4'-P energy: -11.559 bonds (distance) P-C4' energy: -17.175 flat angles C4'-P-C4' energy: -10.562 flat angles P-C4'-P energy: -6.982 tors. eta vs tors. theta energy: -15.228 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: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -79.261865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.261865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.261865 (E_RNA) where: Base-Base interactions energy: -34.845 where: short stacking energy: -19.164 Base-Backbone interact. energy: -0.350 local terms energy: -44.067194 where: bonds (distance) C4'-P energy: -9.234 bonds (distance) P-C4' energy: -13.189 flat angles C4'-P-C4' energy: -11.481 flat angles P-C4'-P energy: -11.786 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: 10, replica: 4 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -194.237735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.237735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.237735 (E_RNA) where: Base-Base interactions energy: -144.662 where: short stacking energy: -50.143 Base-Backbone interact. energy: 0.528 local terms energy: -50.103588 where: bonds (distance) C4'-P energy: -7.855 bonds (distance) P-C4' energy: -13.164 flat angles C4'-P-C4' energy: -13.537 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: -6.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -261.779472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.779472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.779472 (E_RNA) where: Base-Base interactions energy: -182.562 where: short stacking energy: -77.739 Base-Backbone interact. energy: -0.006 local terms energy: -79.211814 where: bonds (distance) C4'-P energy: -15.327 bonds (distance) P-C4' energy: -13.813 flat angles C4'-P-C4' energy: -16.383 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -22.150 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: 9 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -261.068039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.068039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.068039 (E_RNA) where: Base-Base interactions energy: -187.431 where: short stacking energy: -72.569 Base-Backbone interact. energy: -0.259 local terms energy: -73.377706 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -9.005 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: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -246.019379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.019379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.019379 (E_RNA) where: Base-Base interactions energy: -173.749 where: short stacking energy: -69.469 Base-Backbone interact. energy: -0.197 local terms energy: -72.074134 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -12.086 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -9.350 tors. eta vs tors. theta energy: -17.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -256.370690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.370690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.370690 (E_RNA) where: Base-Base interactions energy: -197.398 where: short stacking energy: -73.899 Base-Backbone interact. energy: -0.370 local terms energy: -58.602395 where: bonds (distance) C4'-P energy: -13.667 bonds (distance) P-C4' energy: -12.838 flat angles C4'-P-C4' energy: -14.550 flat angles P-C4'-P energy: -3.170 tors. eta vs tors. theta energy: -14.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -244.692942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.692942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.692942 (E_RNA) where: Base-Base interactions energy: -165.822 where: short stacking energy: -73.190 Base-Backbone interact. energy: -0.281 local terms energy: -78.589835 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -15.477 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -19.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -242.824153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.824153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.824153 (E_RNA) where: Base-Base interactions energy: -175.748 where: short stacking energy: -73.173 Base-Backbone interact. energy: -0.125 local terms energy: -66.950832 where: bonds (distance) C4'-P energy: -10.989 bonds (distance) P-C4' energy: -11.344 flat angles C4'-P-C4' energy: -15.662 flat angles P-C4'-P energy: -9.755 tors. eta vs tors. theta energy: -19.202 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: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -238.050580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.050580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.050580 (E_RNA) where: Base-Base interactions energy: -178.835 where: short stacking energy: -63.976 Base-Backbone interact. energy: -0.057 local terms energy: -59.158538 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -10.691 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -4.115 tors. eta vs tors. theta energy: -15.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -233.846832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.846832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.846832 (E_RNA) where: Base-Base interactions energy: -167.425 where: short stacking energy: -63.082 Base-Backbone interact. energy: -0.117 local terms energy: -66.304811 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -10.794 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -6.456 tors. eta vs tors. theta energy: -18.788 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: 9, replica: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -210.052170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.052170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.052170 (E_RNA) where: Base-Base interactions energy: -141.948 where: short stacking energy: -53.831 Base-Backbone interact. energy: -0.180 local terms energy: -67.924049 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -13.302 flat angles C4'-P-C4' energy: -15.752 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: -13.062 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: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -72.460233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.460233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.460233 (E_RNA) where: Base-Base interactions energy: -26.425 where: short stacking energy: -22.282 Base-Backbone interact. energy: -0.157 local terms energy: -45.878261 where: bonds (distance) C4'-P energy: -10.133 bonds (distance) P-C4' energy: -17.925 flat angles C4'-P-C4' energy: -10.906 flat angles P-C4'-P energy: -3.833 tors. eta vs tors. theta energy: -3.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -260.789773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.789773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.789773 (E_RNA) where: Base-Base interactions energy: -185.147 where: short stacking energy: -70.544 Base-Backbone interact. energy: -0.052 local terms energy: -75.590514 where: bonds (distance) C4'-P energy: -12.396 bonds (distance) P-C4' energy: -16.600 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -13.323 tors. eta vs tors. theta energy: -17.270 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: 9 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -261.479287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.479287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.479287 (E_RNA) where: Base-Base interactions energy: -180.856 where: short stacking energy: -68.957 Base-Backbone interact. energy: 0.323 local terms energy: -80.945788 where: bonds (distance) C4'-P energy: -14.922 bonds (distance) P-C4' energy: -16.262 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -20.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -261.820719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.820719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.820719 (E_RNA) where: Base-Base interactions energy: -183.922 where: short stacking energy: -77.012 Base-Backbone interact. energy: 0.237 local terms energy: -78.135777 where: bonds (distance) C4'-P energy: -12.297 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -9.802 tors. eta vs tors. theta energy: -21.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -248.072399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.072399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.072399 (E_RNA) where: Base-Base interactions energy: -169.536 where: short stacking energy: -67.379 Base-Backbone interact. energy: -0.088 local terms energy: -78.448639 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -13.844 flat angles C4'-P-C4' energy: -15.654 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -21.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -249.139660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.139660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.139660 (E_RNA) where: Base-Base interactions energy: -181.686 where: short stacking energy: -71.396 Base-Backbone interact. energy: -0.072 local terms energy: -67.381633 where: bonds (distance) C4'-P energy: -11.735 bonds (distance) P-C4' energy: -13.054 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -8.973 tors. eta vs tors. theta energy: -16.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -242.962899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.962899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.962899 (E_RNA) where: Base-Base interactions energy: -169.773 where: short stacking energy: -67.981 Base-Backbone interact. energy: -0.047 local terms energy: -73.142250 where: bonds (distance) C4'-P energy: -7.498 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -16.294 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -20.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -237.878376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.878376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.878376 (E_RNA) where: Base-Base interactions energy: -172.086 where: short stacking energy: -63.252 Base-Backbone interact. energy: -0.317 local terms energy: -65.475316 where: bonds (distance) C4'-P energy: -11.673 bonds (distance) P-C4' energy: -9.520 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -13.271 tors. eta vs tors. theta energy: -14.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -241.674424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.674424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.674424 (E_RNA) where: Base-Base interactions energy: -174.433 where: short stacking energy: -65.423 Base-Backbone interact. energy: -0.112 local terms energy: -67.128990 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -12.621 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -9.992 tors. eta vs tors. theta energy: -13.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -229.483693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.483693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.483693 (E_RNA) where: Base-Base interactions energy: -164.276 where: short stacking energy: -65.001 Base-Backbone interact. energy: -0.151 local terms energy: -65.056050 where: bonds (distance) C4'-P energy: -9.905 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -12.943 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -18.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -79.909024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.909024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.909024 (E_RNA) where: Base-Base interactions energy: -29.909 where: short stacking energy: -19.411 Base-Backbone interact. energy: -0.155 local terms energy: -49.845808 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -8.823 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: 1.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -264.829871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.829871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.829871 (E_RNA) where: Base-Base interactions energy: -185.076 where: short stacking energy: -69.637 Base-Backbone interact. energy: -0.101 local terms energy: -79.652842 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -19.678 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: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -260.683755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.683755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.683755 (E_RNA) where: Base-Base interactions energy: -178.650 where: short stacking energy: -68.600 Base-Backbone interact. energy: -0.025 local terms energy: -82.008617 where: bonds (distance) C4'-P energy: -16.040 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -11.135 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: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -256.009328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.009328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.009328 (E_RNA) where: Base-Base interactions energy: -189.951 where: short stacking energy: -65.600 Base-Backbone interact. energy: -0.298 local terms energy: -65.760623 where: bonds (distance) C4'-P energy: -11.685 bonds (distance) P-C4' energy: -14.492 flat angles C4'-P-C4' energy: -16.532 flat angles P-C4'-P energy: -6.599 tors. eta vs tors. theta energy: -16.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -252.325359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.325359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.325359 (E_RNA) where: Base-Base interactions energy: -172.797 where: short stacking energy: -70.677 Base-Backbone interact. energy: -0.003 local terms energy: -79.525159 where: bonds (distance) C4'-P energy: -15.465 bonds (distance) P-C4' energy: -16.041 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -18.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -246.203970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.203970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.203970 (E_RNA) where: Base-Base interactions energy: -167.230 where: short stacking energy: -68.027 Base-Backbone interact. energy: 0.656 local terms energy: -79.630302 where: bonds (distance) C4'-P energy: -14.939 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -18.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -240.067805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.067805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.067805 (E_RNA) where: Base-Base interactions energy: -177.293 where: short stacking energy: -66.575 Base-Backbone interact. energy: 0.682 local terms energy: -63.456074 where: bonds (distance) C4'-P energy: -10.911 bonds (distance) P-C4' energy: -13.290 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -8.104 tors. eta vs tors. theta energy: -16.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -231.315222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.315222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.315222 (E_RNA) where: Base-Base interactions energy: -170.653 where: short stacking energy: -63.669 Base-Backbone interact. energy: 0.221 local terms energy: -60.882500 where: bonds (distance) C4'-P energy: -11.895 bonds (distance) P-C4' energy: -8.475 flat angles C4'-P-C4' energy: -12.293 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -17.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -237.963777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.963777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.963777 (E_RNA) where: Base-Base interactions energy: -160.673 where: short stacking energy: -74.825 Base-Backbone interact. energy: -0.029 local terms energy: -77.261742 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -15.033 flat angles C4'-P-C4' energy: -13.109 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -19.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -230.593066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.593066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.593066 (E_RNA) where: Base-Base interactions energy: -170.903 where: short stacking energy: -71.085 Base-Backbone interact. energy: -0.005 local terms energy: -59.684282 where: bonds (distance) C4'-P energy: -9.573 bonds (distance) P-C4' energy: -11.814 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -4.986 tors. eta vs tors. theta energy: -18.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -86.123068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.123068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.123068 (E_RNA) where: Base-Base interactions energy: -36.179 where: short stacking energy: -29.093 Base-Backbone interact. energy: -0.219 local terms energy: -49.725245 where: bonds (distance) C4'-P energy: -11.094 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -11.687 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -4.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -260.652435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.652435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.652435 (E_RNA) where: Base-Base interactions energy: -183.295 where: short stacking energy: -70.316 Base-Backbone interact. energy: -0.192 local terms energy: -77.166102 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -14.846 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -19.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -260.307329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.307329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.307329 (E_RNA) where: Base-Base interactions energy: -188.509 where: short stacking energy: -69.687 Base-Backbone interact. energy: -0.196 local terms energy: -71.602354 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -15.308 flat angles P-C4'-P energy: -9.465 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: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -260.019556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.019556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.019556 (E_RNA) where: Base-Base interactions energy: -185.213 where: short stacking energy: -76.417 Base-Backbone interact. energy: -0.001 local terms energy: -74.805815 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -13.636 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -20.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -257.500978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.500978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.500978 (E_RNA) where: Base-Base interactions energy: -178.494 where: short stacking energy: -73.117 Base-Backbone interact. energy: -0.013 local terms energy: -78.993569 where: bonds (distance) C4'-P energy: -15.369 bonds (distance) P-C4' energy: -15.774 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -11.483 tors. eta vs tors. theta energy: -20.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -248.737780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.737780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.737780 (E_RNA) where: Base-Base interactions energy: -169.326 where: short stacking energy: -63.837 Base-Backbone interact. energy: -0.159 local terms energy: -79.252729 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -17.030 flat angles C4'-P-C4' energy: -15.322 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -20.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -248.975282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.975282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.975282 (E_RNA) where: Base-Base interactions energy: -179.042 where: short stacking energy: -69.587 Base-Backbone interact. energy: -0.283 local terms energy: -69.650523 where: bonds (distance) C4'-P energy: -16.662 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -12.141 flat angles P-C4'-P energy: -6.153 tors. eta vs tors. theta energy: -20.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -239.934401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.934401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.934401 (E_RNA) where: Base-Base interactions energy: -171.357 where: short stacking energy: -61.034 Base-Backbone interact. energy: -0.044 local terms energy: -68.533575 where: bonds (distance) C4'-P energy: -11.661 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -12.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -205.173698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.173698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.173698 (E_RNA) where: Base-Base interactions energy: -144.755 where: short stacking energy: -51.447 Base-Backbone interact. energy: -0.144 local terms energy: -60.274649 where: bonds (distance) C4'-P energy: -14.691 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -12.419 flat angles P-C4'-P energy: -7.954 tors. eta vs tors. theta energy: -10.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -226.912218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.912218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.912218 (E_RNA) where: Base-Base interactions energy: -159.115 where: short stacking energy: -63.769 Base-Backbone interact. energy: -0.040 local terms energy: -67.757517 where: bonds (distance) C4'-P energy: -9.678 bonds (distance) P-C4' energy: -13.169 flat angles C4'-P-C4' energy: -15.516 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -18.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -75.702645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.702645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.702645 (E_RNA) where: Base-Base interactions energy: -32.959 where: short stacking energy: -19.094 Base-Backbone interact. energy: -0.054 local terms energy: -42.689339 where: bonds (distance) C4'-P energy: -12.683 bonds (distance) P-C4' energy: -12.796 flat angles C4'-P-C4' energy: -12.166 flat angles P-C4'-P energy: -4.437 tors. eta vs tors. theta energy: -0.607 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: 1, replica: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -271.511088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.511088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.511088 (E_RNA) where: Base-Base interactions energy: -199.889 where: short stacking energy: -71.946 Base-Backbone interact. energy: -0.167 local terms energy: -71.454484 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -13.644 flat angles C4'-P-C4' energy: -15.922 flat angles P-C4'-P energy: -6.696 tors. eta vs tors. theta energy: -18.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -261.199962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.199962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.199962 (E_RNA) where: Base-Base interactions energy: -177.644 where: short stacking energy: -82.166 Base-Backbone interact. energy: -0.017 local terms energy: -83.538975 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -9.581 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: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -260.425205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.425205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.425205 (E_RNA) where: Base-Base interactions energy: -180.441 where: short stacking energy: -76.237 Base-Backbone interact. energy: -0.599 local terms energy: -79.385240 where: bonds (distance) C4'-P energy: -14.309 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -20.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -252.966786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.966786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.966786 (E_RNA) where: Base-Base interactions energy: -174.854 where: short stacking energy: -72.991 Base-Backbone interact. energy: -0.002 local terms energy: -78.110454 where: bonds (distance) C4'-P energy: -15.535 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -19.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -252.156105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.156105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.156105 (E_RNA) where: Base-Base interactions energy: -176.672 where: short stacking energy: -65.055 Base-Backbone interact. energy: -0.009 local terms energy: -75.474473 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -16.034 flat angles P-C4'-P energy: -12.801 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: 6, replica: 5 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -246.881212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.881212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.881212 (E_RNA) where: Base-Base interactions energy: -176.782 where: short stacking energy: -68.839 Base-Backbone interact. energy: -0.089 local terms energy: -70.009969 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -14.858 flat angles P-C4'-P energy: -7.387 tors. eta vs tors. theta energy: -19.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -217.494856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.494856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.494856 (E_RNA) where: Base-Base interactions energy: -152.439 where: short stacking energy: -70.983 Base-Backbone interact. energy: 1.707 local terms energy: -66.762968 where: bonds (distance) C4'-P energy: -11.632 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -12.284 flat angles P-C4'-P energy: -10.629 tors. eta vs tors. theta energy: -15.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -234.890828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.890828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.890828 (E_RNA) where: Base-Base interactions energy: -178.487 where: short stacking energy: -59.944 Base-Backbone interact. energy: -0.276 local terms energy: -56.127704 where: bonds (distance) C4'-P energy: -13.454 bonds (distance) P-C4' energy: -8.953 flat angles C4'-P-C4' energy: -13.590 flat angles P-C4'-P energy: -3.300 tors. eta vs tors. theta energy: -16.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -241.008210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.008210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.008210 (E_RNA) where: Base-Base interactions energy: -176.160 where: short stacking energy: -67.310 Base-Backbone interact. energy: -0.021 local terms energy: -64.827434 where: bonds (distance) C4'-P energy: -11.006 bonds (distance) P-C4' energy: -12.845 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -5.310 tors. eta vs tors. theta energy: -21.137 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: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -83.215950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.215950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.215950 (E_RNA) where: Base-Base interactions energy: -51.581 where: short stacking energy: -29.363 Base-Backbone interact. energy: 0.885 local terms energy: -32.520238 where: bonds (distance) C4'-P energy: -8.122 bonds (distance) P-C4' energy: -13.340 flat angles C4'-P-C4' energy: -5.951 flat angles P-C4'-P energy: -3.331 tors. eta vs tors. theta energy: -1.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -272.207014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.207014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.207014 (E_RNA) where: Base-Base interactions energy: -205.874 where: short stacking energy: -71.854 Base-Backbone interact. energy: -0.135 local terms energy: -66.197503 where: bonds (distance) C4'-P energy: -12.889 bonds (distance) P-C4' energy: -15.705 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -1.734 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: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -259.058753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.058753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.058753 (E_RNA) where: Base-Base interactions energy: -179.103 where: short stacking energy: -72.738 Base-Backbone interact. energy: -0.425 local terms energy: -79.530680 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -16.648 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -12.560 tors. eta vs tors. theta energy: -18.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -258.887514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.887514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.887514 (E_RNA) where: Base-Base interactions energy: -185.434 where: short stacking energy: -74.407 Base-Backbone interact. energy: -0.025 local terms energy: -73.428516 where: bonds (distance) C4'-P energy: -13.477 bonds (distance) P-C4' energy: -14.228 flat angles C4'-P-C4' energy: -14.934 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -21.123 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: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -249.710353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.710353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.710353 (E_RNA) where: Base-Base interactions energy: -176.665 where: short stacking energy: -67.236 Base-Backbone interact. energy: -0.002 local terms energy: -73.043501 where: bonds (distance) C4'-P energy: -7.372 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -12.202 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: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -253.276296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.276296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.276296 (E_RNA) where: Base-Base interactions energy: -175.707 where: short stacking energy: -69.069 Base-Backbone interact. energy: 0.279 local terms energy: -77.848589 where: bonds (distance) C4'-P energy: -10.787 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -19.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -204.864459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.864459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.864459 (E_RNA) where: Base-Base interactions energy: -144.085 where: short stacking energy: -60.988 Base-Backbone interact. energy: -0.601 local terms energy: -60.178588 where: bonds (distance) C4'-P energy: -9.458 bonds (distance) P-C4' energy: -13.176 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -9.805 tors. eta vs tors. theta energy: -13.144 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: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -232.348899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.348899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.348899 (E_RNA) where: Base-Base interactions energy: -176.742 where: short stacking energy: -61.272 Base-Backbone interact. energy: -0.171 local terms energy: -55.436097 where: bonds (distance) C4'-P energy: -9.024 bonds (distance) P-C4' energy: -11.008 flat angles C4'-P-C4' energy: -13.033 flat angles P-C4'-P energy: -7.950 tors. eta vs tors. theta energy: -14.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -230.494157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.494157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.494157 (E_RNA) where: Base-Base interactions energy: -166.734 where: short stacking energy: -71.393 Base-Backbone interact. energy: 0.016 local terms energy: -63.776076 where: bonds (distance) C4'-P energy: -12.190 bonds (distance) P-C4' energy: -11.892 flat angles C4'-P-C4' energy: -13.562 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -16.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -228.660320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.660320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.660320 (E_RNA) where: Base-Base interactions energy: -163.283 where: short stacking energy: -63.624 Base-Backbone interact. energy: -0.156 local terms energy: -65.221345 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -9.956 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -4.645 tors. eta vs tors. theta energy: -19.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -87.841793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.841793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.841793 (E_RNA) where: Base-Base interactions energy: -37.381 where: short stacking energy: -28.327 Base-Backbone interact. energy: 1.240 local terms energy: -51.701060 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -10.114 flat angles P-C4'-P energy: -8.059 tors. eta vs tors. theta energy: -3.556 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: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -272.708132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.708132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.708132 (E_RNA) where: Base-Base interactions energy: -192.344 where: short stacking energy: -76.569 Base-Backbone interact. energy: -0.641 local terms energy: -79.723153 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -7.556 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: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -257.236390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.236390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.236390 (E_RNA) where: Base-Base interactions energy: -176.658 where: short stacking energy: -71.761 Base-Backbone interact. energy: -0.632 local terms energy: -79.946058 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -18.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -258.521903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.521903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.521903 (E_RNA) where: Base-Base interactions energy: -177.230 where: short stacking energy: -72.095 Base-Backbone interact. energy: -0.157 local terms energy: -81.134408 where: bonds (distance) C4'-P energy: -15.969 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -19.819 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: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -232.585097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.585097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.585097 (E_RNA) where: Base-Base interactions energy: -169.335 where: short stacking energy: -69.522 Base-Backbone interact. energy: -1.139 local terms energy: -62.110988 where: bonds (distance) C4'-P energy: -11.722 bonds (distance) P-C4' energy: -11.551 flat angles C4'-P-C4' energy: -12.450 flat angles P-C4'-P energy: -11.404 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: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -244.246600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.246600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.246600 (E_RNA) where: Base-Base interactions energy: -167.942 where: short stacking energy: -72.661 Base-Backbone interact. energy: -0.083 local terms energy: -76.221533 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -13.542 flat angles C4'-P-C4' energy: -15.600 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: -22.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -222.238815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.238815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.238815 (E_RNA) where: Base-Base interactions energy: -158.069 where: short stacking energy: -60.948 Base-Backbone interact. energy: -0.165 local terms energy: -64.004950 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -14.392 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -4.072 tors. eta vs tors. theta energy: -14.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -251.731419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.731419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.731419 (E_RNA) where: Base-Base interactions energy: -189.353 where: short stacking energy: -67.202 Base-Backbone interact. energy: -0.150 local terms energy: -62.228532 where: bonds (distance) C4'-P energy: -9.201 bonds (distance) P-C4' energy: -15.719 flat angles C4'-P-C4' energy: -14.795 flat angles P-C4'-P energy: -5.720 tors. eta vs tors. theta energy: -16.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -236.301160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.301160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.301160 (E_RNA) where: Base-Base interactions energy: -171.650 where: short stacking energy: -70.828 Base-Backbone interact. energy: -0.152 local terms energy: -64.499858 where: bonds (distance) C4'-P energy: -10.067 bonds (distance) P-C4' energy: -8.864 flat angles C4'-P-C4' energy: -14.490 flat angles P-C4'-P energy: -10.553 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: 9, replica: 2 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -228.203398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.203398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.203398 (E_RNA) where: Base-Base interactions energy: -164.989 where: short stacking energy: -63.359 Base-Backbone interact. energy: -0.399 local terms energy: -62.814720 where: bonds (distance) C4'-P energy: -11.312 bonds (distance) P-C4' energy: -13.018 flat angles C4'-P-C4' energy: -13.467 flat angles P-C4'-P energy: -6.494 tors. eta vs tors. theta energy: -18.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -84.738666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.738666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.738666 (E_RNA) where: Base-Base interactions energy: -42.577 where: short stacking energy: -32.176 Base-Backbone interact. energy: -0.384 local terms energy: -41.777762 where: bonds (distance) C4'-P energy: -6.447 bonds (distance) P-C4' energy: -9.308 flat angles C4'-P-C4' energy: -11.334 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -4.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -280.212714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.212714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.212714 (E_RNA) where: Base-Base interactions energy: -199.158 where: short stacking energy: -77.647 Base-Backbone interact. energy: -0.053 local terms energy: -81.001776 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -7.787 tors. eta vs tors. theta energy: -23.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -257.217747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.217747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.217747 (E_RNA) where: Base-Base interactions energy: -180.890 where: short stacking energy: -74.508 Base-Backbone interact. energy: -0.343 local terms energy: -75.985377 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -19.784 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: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -249.653154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.653154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.653154 (E_RNA) where: Base-Base interactions energy: -181.341 where: short stacking energy: -68.353 Base-Backbone interact. energy: -0.051 local terms energy: -68.260757 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -12.665 flat angles C4'-P-C4' energy: -16.285 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -12.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -252.167100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.167100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.167100 (E_RNA) where: Base-Base interactions energy: -177.584 where: short stacking energy: -71.447 Base-Backbone interact. energy: -0.030 local terms energy: -74.553679 where: bonds (distance) C4'-P energy: -11.403 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -7.845 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: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -252.048246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.048246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.048246 (E_RNA) where: Base-Base interactions energy: -175.393 where: short stacking energy: -73.765 Base-Backbone interact. energy: -0.001 local terms energy: -76.654585 where: bonds (distance) C4'-P energy: -12.876 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -14.257 flat angles P-C4'-P energy: -12.054 tors. eta vs tors. theta energy: -20.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -237.557592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.557592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.557592 (E_RNA) where: Base-Base interactions energy: -173.419 where: short stacking energy: -68.516 Base-Backbone interact. energy: -0.128 local terms energy: -64.010610 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -13.168 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -6.260 tors. eta vs tors. theta energy: -12.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -242.872016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.872016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.872016 (E_RNA) where: Base-Base interactions energy: -176.283 where: short stacking energy: -70.652 Base-Backbone interact. energy: -0.116 local terms energy: -66.473191 where: bonds (distance) C4'-P energy: -10.821 bonds (distance) P-C4' energy: -14.364 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -9.018 tors. eta vs tors. theta energy: -18.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -212.921903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.921903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.921903 (E_RNA) where: Base-Base interactions energy: -144.453 where: short stacking energy: -53.321 Base-Backbone interact. energy: -0.370 local terms energy: -68.099343 where: bonds (distance) C4'-P energy: -10.278 bonds (distance) P-C4' energy: -17.236 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -13.711 tors. eta vs tors. theta energy: -11.367 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: 9, replica: 10 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -211.883168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.883168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.883168 (E_RNA) where: Base-Base interactions energy: -154.710 where: short stacking energy: -58.009 Base-Backbone interact. energy: -0.077 local terms energy: -57.096237 where: bonds (distance) C4'-P energy: -10.393 bonds (distance) P-C4' energy: -12.843 flat angles C4'-P-C4' energy: -10.895 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -11.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -86.805968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.805968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.805968 (E_RNA) where: Base-Base interactions energy: -34.054 where: short stacking energy: -32.552 Base-Backbone interact. energy: -0.013 local terms energy: -52.739867 where: bonds (distance) C4'-P energy: -11.610 bonds (distance) P-C4' energy: -14.281 flat angles C4'-P-C4' energy: -8.295 flat angles P-C4'-P energy: -8.692 tors. eta vs tors. theta energy: -9.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -266.138199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.138199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.138199 (E_RNA) where: Base-Base interactions energy: -184.862 where: short stacking energy: -79.690 Base-Backbone interact. energy: -0.003 local terms energy: -81.273352 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -14.610 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -21.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -266.891490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.891490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.891490 (E_RNA) where: Base-Base interactions energy: -190.070 where: short stacking energy: -72.149 Base-Backbone interact. energy: -0.030 local terms energy: -76.792016 where: bonds (distance) C4'-P energy: -16.752 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -13.707 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -20.522 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: 6 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -255.206095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.206095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.206095 (E_RNA) where: Base-Base interactions energy: -177.322 where: short stacking energy: -77.405 Base-Backbone interact. energy: -0.001 local terms energy: -77.882735 where: bonds (distance) C4'-P energy: -15.129 bonds (distance) P-C4' energy: -14.467 flat angles C4'-P-C4' energy: -15.698 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -21.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -261.001205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.001205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.001205 (E_RNA) where: Base-Base interactions energy: -189.649 where: short stacking energy: -75.095 Base-Backbone interact. energy: -0.140 local terms energy: -71.212120 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -12.977 flat angles C4'-P-C4' energy: -14.167 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -21.484 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: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -245.784037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.784037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.784037 (E_RNA) where: Base-Base interactions energy: -171.586 where: short stacking energy: -58.607 Base-Backbone interact. energy: -0.042 local terms energy: -74.156062 where: bonds (distance) C4'-P energy: -12.112 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -19.262 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: 356 Temperature: 1.150000 Total energy: -237.839021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.839021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.839021 (E_RNA) where: Base-Base interactions energy: -177.204 where: short stacking energy: -67.233 Base-Backbone interact. energy: -0.376 local terms energy: -60.258992 where: bonds (distance) C4'-P energy: -10.822 bonds (distance) P-C4' energy: -9.579 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -12.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -227.678391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.678391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.678391 (E_RNA) where: Base-Base interactions energy: -164.704 where: short stacking energy: -64.114 Base-Backbone interact. energy: -0.252 local terms energy: -62.722101 where: bonds (distance) C4'-P energy: -12.157 bonds (distance) P-C4' energy: -10.943 flat angles C4'-P-C4' energy: -11.982 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -18.281 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: 4 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -240.618498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.618498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.618498 (E_RNA) where: Base-Base interactions energy: -176.064 where: short stacking energy: -73.516 Base-Backbone interact. energy: -0.396 local terms energy: -64.158636 where: bonds (distance) C4'-P energy: -10.550 bonds (distance) P-C4' energy: -15.899 flat angles C4'-P-C4' energy: -12.474 flat angles P-C4'-P energy: -6.700 tors. eta vs tors. theta energy: -18.535 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: 9, replica: 10 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -209.826070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.826070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.826070 (E_RNA) where: Base-Base interactions energy: -144.588 where: short stacking energy: -51.973 Base-Backbone interact. energy: -0.073 local terms energy: -65.164283 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -14.380 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -10.276 tors. eta vs tors. theta energy: -10.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -76.936867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.936867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.936867 (E_RNA) where: Base-Base interactions energy: -27.773 where: short stacking energy: -11.993 Base-Backbone interact. energy: -0.248 local terms energy: -48.916113 where: bonds (distance) C4'-P energy: -11.010 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -14.394 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: 0.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -264.895301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.895301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.895301 (E_RNA) where: Base-Base interactions energy: -185.539 where: short stacking energy: -82.319 Base-Backbone interact. energy: -0.029 local terms energy: -79.326851 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -12.469 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -19.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -269.783016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.783016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.783016 (E_RNA) where: Base-Base interactions energy: -192.473 where: short stacking energy: -76.615 Base-Backbone interact. energy: -0.083 local terms energy: -77.227459 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -17.745 flat angles P-C4'-P energy: -7.007 tors. eta vs tors. theta energy: -20.319 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: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -258.845599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.845599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.845599 (E_RNA) where: Base-Base interactions energy: -191.342 where: short stacking energy: -72.407 Base-Backbone interact. energy: -0.035 local terms energy: -67.468196 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -8.393 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -7.884 tors. eta vs tors. theta energy: -20.111 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: 9 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -248.324412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.324412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.324412 (E_RNA) where: Base-Base interactions energy: -175.741 where: short stacking energy: -70.504 Base-Backbone interact. energy: -0.084 local terms energy: -72.499002 where: bonds (distance) C4'-P energy: -12.918 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -19.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -250.942222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.942222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.942222 (E_RNA) where: Base-Base interactions energy: -182.453 where: short stacking energy: -74.785 Base-Backbone interact. energy: -0.063 local terms energy: -68.426514 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -11.995 flat angles C4'-P-C4' energy: -15.849 flat angles P-C4'-P energy: -5.820 tors. eta vs tors. theta energy: -18.598 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: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -254.198450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.198450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.198450 (E_RNA) where: Base-Base interactions energy: -197.113 where: short stacking energy: -69.811 Base-Backbone interact. energy: -0.110 local terms energy: -56.975599 where: bonds (distance) C4'-P energy: -9.027 bonds (distance) P-C4' energy: -16.530 flat angles C4'-P-C4' energy: -12.873 flat angles P-C4'-P energy: -3.098 tors. eta vs tors. theta energy: -15.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -229.164984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.164984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.164984 (E_RNA) where: Base-Base interactions energy: -165.640 where: short stacking energy: -56.720 Base-Backbone interact. energy: -0.164 local terms energy: -63.361641 where: bonds (distance) C4'-P energy: -9.438 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -15.834 flat angles P-C4'-P energy: -6.513 tors. eta vs tors. theta energy: -15.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -232.333414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.333414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.333414 (E_RNA) where: Base-Base interactions energy: -169.129 where: short stacking energy: -66.779 Base-Backbone interact. energy: -0.116 local terms energy: -63.088175 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -9.741 flat angles C4'-P-C4' energy: -14.720 flat angles P-C4'-P energy: -7.463 tors. eta vs tors. theta energy: -17.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -226.166756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.166756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.166756 (E_RNA) where: Base-Base interactions energy: -170.832 where: short stacking energy: -70.685 Base-Backbone interact. energy: -0.006 local terms energy: -55.328275 where: bonds (distance) C4'-P energy: -7.780 bonds (distance) P-C4' energy: -3.890 flat angles C4'-P-C4' energy: -15.796 flat angles P-C4'-P energy: -9.954 tors. eta vs tors. theta energy: -17.908 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: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -81.730700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.730700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.730700 (E_RNA) where: Base-Base interactions energy: -36.865 where: short stacking energy: -20.030 Base-Backbone interact. energy: -0.266 local terms energy: -44.600460 where: bonds (distance) C4'-P energy: -4.667 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: 3.155 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: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -269.693232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.693232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.693232 (E_RNA) where: Base-Base interactions energy: -184.055 where: short stacking energy: -77.748 Base-Backbone interact. energy: -0.383 local terms energy: -85.255345 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -15.844 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -21.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -257.869906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.869906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.869906 (E_RNA) where: Base-Base interactions energy: -188.013 where: short stacking energy: -77.119 Base-Backbone interact. energy: -0.210 local terms energy: -69.647187 where: bonds (distance) C4'-P energy: -15.364 bonds (distance) P-C4' energy: -11.277 flat angles C4'-P-C4' energy: -14.693 flat angles P-C4'-P energy: -7.442 tors. eta vs tors. theta energy: -20.872 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: 9 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -261.897393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.897393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.897393 (E_RNA) where: Base-Base interactions energy: -184.191 where: short stacking energy: -75.653 Base-Backbone interact. energy: -0.063 local terms energy: -77.643378 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -15.264 flat angles C4'-P-C4' energy: -12.212 flat angles P-C4'-P energy: -11.772 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: 4, replica: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -247.177466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.177466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.177466 (E_RNA) where: Base-Base interactions energy: -180.742 where: short stacking energy: -73.992 Base-Backbone interact. energy: -0.198 local terms energy: -66.237120 where: bonds (distance) C4'-P energy: -11.043 bonds (distance) P-C4' energy: -14.346 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -6.042 tors. eta vs tors. theta energy: -19.541 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: 5, replica: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -244.399992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.399992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.399992 (E_RNA) where: Base-Base interactions energy: -179.239 where: short stacking energy: -69.346 Base-Backbone interact. energy: -0.034 local terms energy: -65.126791 where: bonds (distance) C4'-P energy: -10.663 bonds (distance) P-C4' energy: -12.704 flat angles C4'-P-C4' energy: -16.639 flat angles P-C4'-P energy: -11.338 tors. eta vs tors. theta energy: -13.782 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: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -238.650543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.650543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.650543 (E_RNA) where: Base-Base interactions energy: -165.244 where: short stacking energy: -68.304 Base-Backbone interact. energy: -0.014 local terms energy: -73.392538 where: bonds (distance) C4'-P energy: -12.156 bonds (distance) P-C4' energy: -16.141 flat angles C4'-P-C4' energy: -14.786 flat angles P-C4'-P energy: -11.838 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: 7, replica: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -234.564164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.564164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.564164 (E_RNA) where: Base-Base interactions energy: -172.142 where: short stacking energy: -62.528 Base-Backbone interact. energy: -0.035 local terms energy: -62.386680 where: bonds (distance) C4'-P energy: -8.334 bonds (distance) P-C4' energy: -16.144 flat angles C4'-P-C4' energy: -13.563 flat angles P-C4'-P energy: -6.215 tors. eta vs tors. theta energy: -18.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -235.391564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.391564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.391564 (E_RNA) where: Base-Base interactions energy: -171.329 where: short stacking energy: -70.887 Base-Backbone interact. energy: -0.001 local terms energy: -64.062445 where: bonds (distance) C4'-P energy: -7.888 bonds (distance) P-C4' energy: -15.162 flat angles C4'-P-C4' energy: -15.415 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -14.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -228.559338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.559338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.559338 (E_RNA) where: Base-Base interactions energy: -167.102 where: short stacking energy: -65.422 Base-Backbone interact. energy: -0.282 local terms energy: -61.175663 where: bonds (distance) C4'-P energy: -11.412 bonds (distance) P-C4' energy: -9.833 flat angles C4'-P-C4' energy: -13.128 flat angles P-C4'-P energy: -9.458 tors. eta vs tors. theta energy: -17.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -81.451304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.451304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.451304 (E_RNA) where: Base-Base interactions energy: -20.814 where: short stacking energy: -19.834 Base-Backbone interact. energy: -0.267 local terms energy: -60.370403 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -15.103 flat angles C4'-P-C4' energy: -14.135 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -2.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -261.841370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.841370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.841370 (E_RNA) where: Base-Base interactions energy: -184.666 where: short stacking energy: -73.315 Base-Backbone interact. energy: -0.202 local terms energy: -76.973325 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -14.070 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -20.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -266.468736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.468736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.468736 (E_RNA) where: Base-Base interactions energy: -198.045 where: short stacking energy: -77.468 Base-Backbone interact. energy: -0.005 local terms energy: -68.418599 where: bonds (distance) C4'-P energy: -13.142 bonds (distance) P-C4' energy: -12.545 flat angles C4'-P-C4' energy: -15.040 flat angles P-C4'-P energy: -5.502 tors. eta vs tors. theta energy: -22.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -251.903618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.903618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.903618 (E_RNA) where: Base-Base interactions energy: -176.448 where: short stacking energy: -69.814 Base-Backbone interact. energy: 0.441 local terms energy: -75.896335 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -16.794 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -18.672 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: 4, replica: 5 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -251.017513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.017513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.017513 (E_RNA) where: Base-Base interactions energy: -176.831 where: short stacking energy: -65.124 Base-Backbone interact. energy: -0.173 local terms energy: -74.014150 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -16.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -251.498491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.498491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.498491 (E_RNA) where: Base-Base interactions energy: -180.745 where: short stacking energy: -71.956 Base-Backbone interact. energy: -0.052 local terms energy: -70.701367 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -11.643 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -6.790 tors. eta vs tors. theta energy: -21.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -247.263911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.263911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.263911 (E_RNA) where: Base-Base interactions energy: -183.188 where: short stacking energy: -71.855 Base-Backbone interact. energy: -0.138 local terms energy: -63.938247 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -8.541 flat angles P-C4'-P energy: -5.341 tors. eta vs tors. theta energy: -19.940 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: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -250.485712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.485712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.485712 (E_RNA) where: Base-Base interactions energy: -171.696 where: short stacking energy: -68.588 Base-Backbone interact. energy: -0.069 local terms energy: -78.720983 where: bonds (distance) C4'-P energy: -14.318 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: -21.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -210.672192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.672192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.672192 (E_RNA) where: Base-Base interactions energy: -140.227 where: short stacking energy: -60.905 Base-Backbone interact. energy: -0.013 local terms energy: -70.431807 where: bonds (distance) C4'-P energy: -15.580 bonds (distance) P-C4' energy: -10.812 flat angles C4'-P-C4' energy: -18.225 flat angles P-C4'-P energy: -10.397 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: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -210.536776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.536776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.536776 (E_RNA) where: Base-Base interactions energy: -147.084 where: short stacking energy: -54.951 Base-Backbone interact. energy: -0.042 local terms energy: -63.410500 where: bonds (distance) C4'-P energy: -10.732 bonds (distance) P-C4' energy: -15.725 flat angles C4'-P-C4' energy: -11.796 flat angles P-C4'-P energy: -8.575 tors. eta vs tors. theta energy: -16.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -85.264965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.264965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.264965 (E_RNA) where: Base-Base interactions energy: -40.709 where: short stacking energy: -24.804 Base-Backbone interact. energy: -0.587 local terms energy: -43.968749 where: bonds (distance) C4'-P energy: -10.083 bonds (distance) P-C4' energy: -15.068 flat angles C4'-P-C4' energy: -14.105 flat angles P-C4'-P energy: -3.777 tors. eta vs tors. theta energy: -0.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -265.065898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.065898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.065898 (E_RNA) where: Base-Base interactions energy: -193.309 where: short stacking energy: -77.254 Base-Backbone interact. energy: -0.688 local terms energy: -71.068397 where: bonds (distance) C4'-P energy: -12.899 bonds (distance) P-C4' energy: -15.797 flat angles C4'-P-C4' energy: -14.309 flat angles P-C4'-P energy: -8.263 tors. eta vs tors. theta energy: -19.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -254.630025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.630025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.630025 (E_RNA) where: Base-Base interactions energy: -180.901 where: short stacking energy: -72.788 Base-Backbone interact. energy: 0.995 local terms energy: -74.723934 where: bonds (distance) C4'-P energy: -13.296 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -14.043 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -19.050 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: 5 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -263.344729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.344729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.344729 (E_RNA) where: Base-Base interactions energy: -190.127 where: short stacking energy: -71.474 Base-Backbone interact. energy: -0.561 local terms energy: -72.656633 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -12.657 flat angles C4'-P-C4' energy: -13.647 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -16.704 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: 360 Temperature: 1.050000 Total energy: -253.295120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.295120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.295120 (E_RNA) where: Base-Base interactions energy: -177.174 where: short stacking energy: -73.927 Base-Backbone interact. energy: -0.488 local terms energy: -75.633199 where: bonds (distance) C4'-P energy: -12.758 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -7.363 tors. eta vs tors. theta energy: -21.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -247.843319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.843319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.843319 (E_RNA) where: Base-Base interactions energy: -178.448 where: short stacking energy: -68.570 Base-Backbone interact. energy: -0.098 local terms energy: -69.298086 where: bonds (distance) C4'-P energy: -13.953 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -13.244 flat angles P-C4'-P energy: -6.904 tors. eta vs tors. theta energy: -20.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -246.047660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.047660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.047660 (E_RNA) where: Base-Base interactions energy: -170.606 where: short stacking energy: -78.377 Base-Backbone interact. energy: -0.024 local terms energy: -75.417504 where: bonds (distance) C4'-P energy: -13.814 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -16.063 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -20.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -240.839043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.839043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.839043 (E_RNA) where: Base-Base interactions energy: -168.971 where: short stacking energy: -74.952 Base-Backbone interact. energy: -0.002 local terms energy: -71.866414 where: bonds (distance) C4'-P energy: -11.815 bonds (distance) P-C4' energy: -13.489 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -10.928 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: 8, replica: 4 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -234.858948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.858948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.858948 (E_RNA) where: Base-Base interactions energy: -163.919 where: short stacking energy: -62.056 Base-Backbone interact. energy: -0.085 local terms energy: -70.854437 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -11.204 flat angles P-C4'-P energy: -10.743 tors. eta vs tors. theta energy: -16.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -204.836436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.836436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.836436 (E_RNA) where: Base-Base interactions energy: -143.632 where: short stacking energy: -62.782 Base-Backbone interact. energy: -0.003 local terms energy: -61.201387 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -10.577 flat angles C4'-P-C4' energy: -11.948 flat angles P-C4'-P energy: -9.185 tors. eta vs tors. theta energy: -14.747 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: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -88.667527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.667527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.667527 (E_RNA) where: Base-Base interactions energy: -43.918 where: short stacking energy: -31.097 Base-Backbone interact. energy: -0.159 local terms energy: -44.590523 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -6.852 flat angles C4'-P-C4' energy: -14.785 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: 0.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -261.471204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.471204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.471204 (E_RNA) where: Base-Base interactions energy: -180.164 where: short stacking energy: -71.514 Base-Backbone interact. energy: -0.110 local terms energy: -81.196779 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -23.008 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: 2, replica: 5 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -261.647846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.647846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.647846 (E_RNA) where: Base-Base interactions energy: -190.150 where: short stacking energy: -71.989 Base-Backbone interact. energy: -0.108 local terms energy: -71.390197 where: bonds (distance) C4'-P energy: -14.112 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -15.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -257.095156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.095156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.095156 (E_RNA) where: Base-Base interactions energy: -173.735 where: short stacking energy: -74.972 Base-Backbone interact. energy: -0.008 local terms energy: -83.352114 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -15.956 flat angles C4'-P-C4' energy: -17.796 flat angles P-C4'-P energy: -11.659 tors. eta vs tors. theta energy: -21.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -257.301230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.301230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.301230 (E_RNA) where: Base-Base interactions energy: -177.512 where: short stacking energy: -74.906 Base-Backbone interact. energy: -0.030 local terms energy: -79.759516 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -22.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -242.996879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.996879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.996879 (E_RNA) where: Base-Base interactions energy: -179.143 where: short stacking energy: -73.273 Base-Backbone interact. energy: -0.003 local terms energy: -63.851001 where: bonds (distance) C4'-P energy: -9.139 bonds (distance) P-C4' energy: -10.632 flat angles C4'-P-C4' energy: -14.451 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: -19.242 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: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -242.560644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.560644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.560644 (E_RNA) where: Base-Base interactions energy: -177.568 where: short stacking energy: -61.382 Base-Backbone interact. energy: -0.027 local terms energy: -64.966511 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -15.545 flat angles C4'-P-C4' energy: -13.286 flat angles P-C4'-P energy: -8.049 tors. eta vs tors. theta energy: -12.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -227.227738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.227738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.227738 (E_RNA) where: Base-Base interactions energy: -160.447 where: short stacking energy: -67.696 Base-Backbone interact. energy: -0.487 local terms energy: -66.293996 where: bonds (distance) C4'-P energy: -11.202 bonds (distance) P-C4' energy: -10.697 flat angles C4'-P-C4' energy: -16.580 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -18.568 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: 361 Temperature: 1.250000 Total energy: -194.346676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.346676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.346676 (E_RNA) where: Base-Base interactions energy: -132.173 where: short stacking energy: -61.098 Base-Backbone interact. energy: -0.036 local terms energy: -62.137895 where: bonds (distance) C4'-P energy: -6.981 bonds (distance) P-C4' energy: -11.697 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -17.353 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: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -203.439505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.439505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.439505 (E_RNA) where: Base-Base interactions energy: -138.251 where: short stacking energy: -57.817 Base-Backbone interact. energy: -0.156 local terms energy: -65.031863 where: bonds (distance) C4'-P energy: -13.800 bonds (distance) P-C4' energy: -10.113 flat angles C4'-P-C4' energy: -15.088 flat angles P-C4'-P energy: -7.632 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: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -77.518152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.518152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.518152 (E_RNA) where: Base-Base interactions energy: -27.337 where: short stacking energy: -26.602 Base-Backbone interact. energy: -0.276 local terms energy: -49.905355 where: bonds (distance) C4'-P energy: -14.120 bonds (distance) P-C4' energy: -12.359 flat angles C4'-P-C4' energy: -13.992 flat angles P-C4'-P energy: -7.723 tors. eta vs tors. theta energy: -1.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -267.982174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.982174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.982174 (E_RNA) where: Base-Base interactions energy: -195.523 where: short stacking energy: -69.487 Base-Backbone interact. energy: -0.090 local terms energy: -72.369304 where: bonds (distance) C4'-P energy: -13.552 bonds (distance) P-C4' energy: -17.631 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -16.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -264.902012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.902012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.902012 (E_RNA) where: Base-Base interactions energy: -195.416 where: short stacking energy: -79.240 Base-Backbone interact. energy: -0.317 local terms energy: -69.169343 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -10.268 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -8.546 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: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -253.599388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.599388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.599388 (E_RNA) where: Base-Base interactions energy: -180.157 where: short stacking energy: -72.869 Base-Backbone interact. energy: -0.179 local terms energy: -73.262460 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -14.391 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: -18.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -257.686942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.686942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.686942 (E_RNA) where: Base-Base interactions energy: -174.839 where: short stacking energy: -72.513 Base-Backbone interact. energy: -0.001 local terms energy: -82.847358 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -20.284 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: 5, replica: 10 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -248.928684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.928684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.928684 (E_RNA) where: Base-Base interactions energy: -191.642 where: short stacking energy: -65.136 Base-Backbone interact. energy: -0.332 local terms energy: -56.954525 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -7.979 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -2.713 tors. eta vs tors. theta energy: -16.910 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: 1 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -242.812194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.812194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.812194 (E_RNA) where: Base-Base interactions energy: -173.184 where: short stacking energy: -72.820 Base-Backbone interact. energy: -0.254 local terms energy: -69.374739 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -14.394 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -8.388 tors. eta vs tors. theta energy: -17.707 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: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -233.221251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.221251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.221251 (E_RNA) where: Base-Base interactions energy: -163.808 where: short stacking energy: -73.444 Base-Backbone interact. energy: -0.294 local terms energy: -69.119108 where: bonds (distance) C4'-P energy: -11.498 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -11.428 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -19.277 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: 2 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -238.424865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.424865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.424865 (E_RNA) where: Base-Base interactions energy: -172.252 where: short stacking energy: -62.370 Base-Backbone interact. energy: -0.140 local terms energy: -66.032091 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -10.489 flat angles C4'-P-C4' energy: -16.712 flat angles P-C4'-P energy: -7.964 tors. eta vs tors. theta energy: -15.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -224.568498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.568498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.568498 (E_RNA) where: Base-Base interactions energy: -170.638 where: short stacking energy: -62.050 Base-Backbone interact. energy: 1.494 local terms energy: -55.424484 where: bonds (distance) C4'-P energy: -12.034 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -9.003 flat angles P-C4'-P energy: -6.148 tors. eta vs tors. theta energy: -13.142 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: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -80.447234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.447234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.447234 (E_RNA) where: Base-Base interactions energy: -29.355 where: short stacking energy: -21.266 Base-Backbone interact. energy: -0.168 local terms energy: -50.924770 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -15.378 flat angles C4'-P-C4' energy: -13.289 flat angles P-C4'-P energy: -5.861 tors. eta vs tors. theta energy: -1.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -275.246995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.246995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.246995 (E_RNA) where: Base-Base interactions energy: -207.245 where: short stacking energy: -74.868 Base-Backbone interact. energy: -0.083 local terms energy: -67.919435 where: bonds (distance) C4'-P energy: -13.139 bonds (distance) P-C4' energy: -13.971 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -7.989 tors. eta vs tors. theta energy: -17.770 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: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -259.142554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.142554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.142554 (E_RNA) where: Base-Base interactions energy: -181.946 where: short stacking energy: -71.309 Base-Backbone interact. energy: -0.109 local terms energy: -77.087446 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -10.813 flat angles C4'-P-C4' energy: -17.902 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -20.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -255.724327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.724327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.724327 (E_RNA) where: Base-Base interactions energy: -179.134 where: short stacking energy: -68.960 Base-Backbone interact. energy: 1.009 local terms energy: -77.599295 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -8.733 tors. eta vs tors. theta energy: -17.990 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: 4, replica: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -253.895127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.895127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.895127 (E_RNA) where: Base-Base interactions energy: -181.026 where: short stacking energy: -72.606 Base-Backbone interact. energy: -0.224 local terms energy: -72.645314 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -13.587 flat angles C4'-P-C4' energy: -12.479 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -18.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -248.545517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.545517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.545517 (E_RNA) where: Base-Base interactions energy: -172.555 where: short stacking energy: -69.267 Base-Backbone interact. energy: -0.139 local terms energy: -75.851384 where: bonds (distance) C4'-P energy: -9.213 bonds (distance) P-C4' energy: -16.536 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -21.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -244.992499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.992499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.992499 (E_RNA) where: Base-Base interactions energy: -173.326 where: short stacking energy: -69.611 Base-Backbone interact. energy: -0.093 local terms energy: -71.573703 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -13.998 flat angles C4'-P-C4' energy: -13.528 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -19.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -239.748388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.748388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.748388 (E_RNA) where: Base-Base interactions energy: -173.425 where: short stacking energy: -62.536 Base-Backbone interact. energy: -0.006 local terms energy: -66.317598 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -7.405 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -8.123 tors. eta vs tors. theta energy: -19.265 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: 8, replica: 2 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -235.980790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.980790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.980790 (E_RNA) where: Base-Base interactions energy: -174.131 where: short stacking energy: -66.090 Base-Backbone interact. energy: -0.084 local terms energy: -61.765818 where: bonds (distance) C4'-P energy: -9.486 bonds (distance) P-C4' energy: -14.232 flat angles C4'-P-C4' energy: -12.163 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -15.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -199.301808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.301808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.301808 (E_RNA) where: Base-Base interactions energy: -137.575 where: short stacking energy: -58.043 Base-Backbone interact. energy: -0.045 local terms energy: -61.681520 where: bonds (distance) C4'-P energy: -12.423 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -10.840 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: -10.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -80.827074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.827074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.827074 (E_RNA) where: Base-Base interactions energy: -36.311 where: short stacking energy: -36.311 Base-Backbone interact. energy: -0.193 local terms energy: -44.322483 where: bonds (distance) C4'-P energy: -8.643 bonds (distance) P-C4' energy: -12.546 flat angles C4'-P-C4' energy: -11.056 flat angles P-C4'-P energy: -9.189 tors. eta vs tors. theta energy: -2.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -268.304150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.304150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.304150 (E_RNA) where: Base-Base interactions energy: -185.083 where: short stacking energy: -75.927 Base-Backbone interact. energy: -0.744 local terms energy: -82.477319 where: bonds (distance) C4'-P energy: -15.351 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -17.308 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: -19.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -256.230166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.230166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.230166 (E_RNA) where: Base-Base interactions energy: -182.513 where: short stacking energy: -70.402 Base-Backbone interact. energy: -0.826 local terms energy: -72.891420 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -12.439 flat angles C4'-P-C4' energy: -16.085 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -15.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -254.132483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.132483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.132483 (E_RNA) where: Base-Base interactions energy: -173.721 where: short stacking energy: -72.871 Base-Backbone interact. energy: -0.015 local terms energy: -80.397134 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -14.894 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -19.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -251.501831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.501831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.501831 (E_RNA) where: Base-Base interactions energy: -185.277 where: short stacking energy: -68.664 Base-Backbone interact. energy: -0.037 local terms energy: -66.187776 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -11.138 flat angles P-C4'-P energy: -5.023 tors. eta vs tors. theta energy: -19.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -253.199350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.199350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.199350 (E_RNA) where: Base-Base interactions energy: -177.578 where: short stacking energy: -71.174 Base-Backbone interact. energy: -0.005 local terms energy: -75.615485 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -14.133 flat angles C4'-P-C4' energy: -15.294 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -16.211 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: 364 Temperature: 1.150000 Total energy: -244.319237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.319237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.319237 (E_RNA) where: Base-Base interactions energy: -171.688 where: short stacking energy: -63.784 Base-Backbone interact. energy: -0.001 local terms energy: -72.630785 where: bonds (distance) C4'-P energy: -12.761 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -10.308 tors. eta vs tors. theta energy: -17.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -247.184353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.184353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.184353 (E_RNA) where: Base-Base interactions energy: -173.251 where: short stacking energy: -68.997 Base-Backbone interact. energy: -0.098 local terms energy: -73.835162 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -6.234 tors. eta vs tors. theta energy: -20.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -218.729227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.729227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.729227 (E_RNA) where: Base-Base interactions energy: -150.038 where: short stacking energy: -56.961 Base-Backbone interact. energy: -1.185 local terms energy: -67.506036 where: bonds (distance) C4'-P energy: -10.471 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -14.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -204.124651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.124651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.124651 (E_RNA) where: Base-Base interactions energy: -148.792 where: short stacking energy: -68.031 Base-Backbone interact. energy: -0.032 local terms energy: -55.301223 where: bonds (distance) C4'-P energy: -6.120 bonds (distance) P-C4' energy: -12.664 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -10.014 tors. eta vs tors. theta energy: -12.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -70.981270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -70.981270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -70.981270 (E_RNA) where: Base-Base interactions energy: -30.866 where: short stacking energy: -16.636 Base-Backbone interact. energy: -0.104 local terms energy: -40.011065 where: bonds (distance) C4'-P energy: -11.921 bonds (distance) P-C4' energy: -12.709 flat angles C4'-P-C4' energy: -8.379 flat angles P-C4'-P energy: -2.868 tors. eta vs tors. theta energy: -4.134 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: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -265.623962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.623962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.623962 (E_RNA) where: Base-Base interactions energy: -186.668 where: short stacking energy: -77.196 Base-Backbone interact. energy: -0.054 local terms energy: -78.901776 where: bonds (distance) C4'-P energy: -13.401 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -20.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -258.437432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.437432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.437432 (E_RNA) where: Base-Base interactions energy: -185.980 where: short stacking energy: -67.410 Base-Backbone interact. energy: -0.243 local terms energy: -72.214164 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -14.563 flat angles P-C4'-P energy: -9.841 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: 3, replica: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -257.831049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.831049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.831049 (E_RNA) where: Base-Base interactions energy: -175.915 where: short stacking energy: -76.501 Base-Backbone interact. energy: -0.011 local terms energy: -81.905662 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -10.637 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: 4, replica: 1 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -251.328657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.328657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.328657 (E_RNA) where: Base-Base interactions energy: -183.475 where: short stacking energy: -72.078 Base-Backbone interact. energy: -0.065 local terms energy: -67.788793 where: bonds (distance) C4'-P energy: -15.654 bonds (distance) P-C4' energy: -8.882 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -19.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -245.221771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.221771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.221771 (E_RNA) where: Base-Base interactions energy: -175.144 where: short stacking energy: -74.015 Base-Backbone interact. energy: 0.539 local terms energy: -70.616907 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -13.717 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -18.123 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: 2 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -250.148284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.148284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.148284 (E_RNA) where: Base-Base interactions energy: -175.718 where: short stacking energy: -74.836 Base-Backbone interact. energy: -0.142 local terms energy: -74.288291 where: bonds (distance) C4'-P energy: -13.246 bonds (distance) P-C4' energy: -12.481 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -19.628 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: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -220.199005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.199005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.199005 (E_RNA) where: Base-Base interactions energy: -158.173 where: short stacking energy: -54.042 Base-Backbone interact. energy: -1.041 local terms energy: -60.984543 where: bonds (distance) C4'-P energy: -10.013 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -7.378 tors. eta vs tors. theta energy: -11.985 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: 8, replica: 4 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -233.998633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.998633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.998633 (E_RNA) where: Base-Base interactions energy: -157.235 where: short stacking energy: -66.927 Base-Backbone interact. energy: -0.000 local terms energy: -76.762849 where: bonds (distance) C4'-P energy: -16.032 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -12.609 flat angles P-C4'-P energy: -8.998 tors. eta vs tors. theta energy: -21.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -230.424862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.424862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.424862 (E_RNA) where: Base-Base interactions energy: -166.972 where: short stacking energy: -59.245 Base-Backbone interact. energy: -0.671 local terms energy: -62.781959 where: bonds (distance) C4'-P energy: -12.441 bonds (distance) P-C4' energy: -15.005 flat angles C4'-P-C4' energy: -11.625 flat angles P-C4'-P energy: -8.332 tors. eta vs tors. theta energy: -15.380 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: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -84.845017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.845017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.845017 (E_RNA) where: Base-Base interactions energy: -32.123 where: short stacking energy: -32.123 Base-Backbone interact. energy: -0.116 local terms energy: -52.605794 where: bonds (distance) C4'-P energy: -10.307 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -12.535 flat angles P-C4'-P energy: -7.784 tors. eta vs tors. theta energy: -5.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -263.226335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.226335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.226335 (E_RNA) where: Base-Base interactions energy: -193.520 where: short stacking energy: -68.973 Base-Backbone interact. energy: -0.019 local terms energy: -69.686901 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -17.277 flat angles C4'-P-C4' energy: -15.228 flat angles P-C4'-P energy: -4.985 tors. eta vs tors. theta energy: -14.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -266.589500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.589500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.589500 (E_RNA) where: Base-Base interactions energy: -185.668 where: short stacking energy: -78.592 Base-Backbone interact. energy: -0.117 local terms energy: -80.804622 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -10.775 tors. eta vs tors. theta energy: -20.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -258.856865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.856865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.856865 (E_RNA) where: Base-Base interactions energy: -188.461 where: short stacking energy: -74.278 Base-Backbone interact. energy: -0.035 local terms energy: -70.361398 where: bonds (distance) C4'-P energy: -12.620 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -4.319 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: 4, replica: 1 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -245.600513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.600513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.600513 (E_RNA) where: Base-Base interactions energy: -177.909 where: short stacking energy: -69.998 Base-Backbone interact. energy: -0.149 local terms energy: -67.542523 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -10.578 flat angles C4'-P-C4' energy: -14.281 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -19.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -247.261050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.261050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.261050 (E_RNA) where: Base-Base interactions energy: -173.404 where: short stacking energy: -71.628 Base-Backbone interact. energy: -0.576 local terms energy: -73.280633 where: bonds (distance) C4'-P energy: -10.560 bonds (distance) P-C4' energy: -14.378 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -20.596 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: 2 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -248.071271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.071271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.071271 (E_RNA) where: Base-Base interactions energy: -174.266 where: short stacking energy: -71.868 Base-Backbone interact. energy: -0.100 local terms energy: -73.704834 where: bonds (distance) C4'-P energy: -8.293 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -16.600 flat angles P-C4'-P energy: -13.129 tors. eta vs tors. theta energy: -18.621 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: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -243.439248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.439248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.439248 (E_RNA) where: Base-Base interactions energy: -176.278 where: short stacking energy: -70.662 Base-Backbone interact. energy: -0.020 local terms energy: -67.141010 where: bonds (distance) C4'-P energy: -12.085 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -12.129 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -17.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -235.722153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.722153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.722153 (E_RNA) where: Base-Base interactions energy: -172.386 where: short stacking energy: -64.003 Base-Backbone interact. energy: -0.125 local terms energy: -63.211670 where: bonds (distance) C4'-P energy: -10.910 bonds (distance) P-C4' energy: -12.173 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -15.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -222.539909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.539909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.539909 (E_RNA) where: Base-Base interactions energy: -150.380 where: short stacking energy: -71.841 Base-Backbone interact. energy: -0.443 local terms energy: -71.717589 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: -17.582 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: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -76.103235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.103235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.103235 (E_RNA) where: Base-Base interactions energy: -27.933 where: short stacking energy: -21.251 Base-Backbone interact. energy: -0.137 local terms energy: -48.032366 where: bonds (distance) C4'-P energy: -10.989 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -14.045 flat angles P-C4'-P energy: -5.970 tors. eta vs tors. theta energy: -1.543 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: 1, replica: 5 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -260.770741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.770741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.770741 (E_RNA) where: Base-Base interactions energy: -189.554 where: short stacking energy: -67.000 Base-Backbone interact. energy: -0.116 local terms energy: -71.100309 where: bonds (distance) C4'-P energy: -15.389 bonds (distance) P-C4' energy: -14.120 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -8.264 tors. eta vs tors. theta energy: -16.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -257.711824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.711824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.711824 (E_RNA) where: Base-Base interactions energy: -186.473 where: short stacking energy: -76.470 Base-Backbone interact. energy: -0.049 local terms energy: -71.189710 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -8.049 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: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -265.161184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.161184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.161184 (E_RNA) where: Base-Base interactions energy: -188.922 where: short stacking energy: -79.719 Base-Backbone interact. energy: -0.099 local terms energy: -76.139589 where: bonds (distance) C4'-P energy: -14.008 bonds (distance) P-C4' energy: -13.482 flat angles C4'-P-C4' energy: -15.467 flat angles P-C4'-P energy: -9.738 tors. eta vs tors. theta energy: -23.445 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: 4, replica: 8 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -252.426411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.426411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.426411 (E_RNA) where: Base-Base interactions energy: -179.357 where: short stacking energy: -72.169 Base-Backbone interact. energy: -0.054 local terms energy: -73.015104 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -10.942 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -12.301 tors. eta vs tors. theta energy: -20.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -248.524801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.524801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.524801 (E_RNA) where: Base-Base interactions energy: -173.836 where: short stacking energy: -71.201 Base-Backbone interact. energy: -0.126 local terms energy: -74.563550 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -17.865 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: 2 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -238.975375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.975375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.975375 (E_RNA) where: Base-Base interactions energy: -162.479 where: short stacking energy: -66.530 Base-Backbone interact. energy: -0.001 local terms energy: -76.496064 where: bonds (distance) C4'-P energy: -15.435 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -15.939 flat angles P-C4'-P energy: -11.709 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: 367 Temperature: 1.200000 Total energy: -228.421436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.421436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.421436 (E_RNA) where: Base-Base interactions energy: -160.186 where: short stacking energy: -64.129 Base-Backbone interact. energy: 0.324 local terms energy: -68.559556 where: bonds (distance) C4'-P energy: -13.173 bonds (distance) P-C4' energy: -12.604 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -17.386 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: 3 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -228.869208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.869208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.869208 (E_RNA) where: Base-Base interactions energy: -162.710 where: short stacking energy: -61.237 Base-Backbone interact. energy: -0.117 local terms energy: -66.042048 where: bonds (distance) C4'-P energy: -15.112 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -4.341 tors. eta vs tors. theta energy: -12.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -228.964362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.964362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.964362 (E_RNA) where: Base-Base interactions energy: -165.769 where: short stacking energy: -63.767 Base-Backbone interact. energy: 0.319 local terms energy: -63.514571 where: bonds (distance) C4'-P energy: -12.800 bonds (distance) P-C4' energy: -10.117 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -10.260 tors. eta vs tors. theta energy: -15.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -84.419538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.419538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.419538 (E_RNA) where: Base-Base interactions energy: -44.702 where: short stacking energy: -33.806 Base-Backbone interact. energy: -0.013 local terms energy: -39.704583 where: bonds (distance) C4'-P energy: -8.539 bonds (distance) P-C4' energy: -11.624 flat angles C4'-P-C4' energy: -11.952 flat angles P-C4'-P energy: -6.615 tors. eta vs tors. theta energy: -0.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -264.384014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.384014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.384014 (E_RNA) where: Base-Base interactions energy: -193.368 where: short stacking energy: -80.197 Base-Backbone interact. energy: -0.122 local terms energy: -70.893885 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -14.241 flat angles P-C4'-P energy: -6.699 tors. eta vs tors. theta energy: -21.633 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: 2, replica: 5 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -260.892817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.892817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.892817 (E_RNA) where: Base-Base interactions energy: -187.874 where: short stacking energy: -71.036 Base-Backbone interact. energy: -0.071 local terms energy: -72.947471 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -16.747 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -9.363 tors. eta vs tors. theta energy: -15.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -255.421235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.421235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.421235 (E_RNA) where: Base-Base interactions energy: -174.949 where: short stacking energy: -66.247 Base-Backbone interact. energy: -0.031 local terms energy: -80.440901 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -17.724 flat angles C4'-P-C4' energy: -14.779 flat angles P-C4'-P energy: -11.502 tors. eta vs tors. theta energy: -19.949 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: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -262.008737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.008737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.008737 (E_RNA) where: Base-Base interactions energy: -193.505 where: short stacking energy: -77.475 Base-Backbone interact. energy: -0.691 local terms energy: -67.813107 where: bonds (distance) C4'-P energy: -13.529 bonds (distance) P-C4' energy: -12.746 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -5.775 tors. eta vs tors. theta energy: -21.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -245.943163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.943163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.943163 (E_RNA) where: Base-Base interactions energy: -171.746 where: short stacking energy: -72.802 Base-Backbone interact. energy: -0.184 local terms energy: -74.013565 where: bonds (distance) C4'-P energy: -13.875 bonds (distance) P-C4' energy: -16.135 flat angles C4'-P-C4' energy: -12.461 flat angles P-C4'-P energy: -9.876 tors. eta vs tors. theta energy: -21.666 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: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -240.541421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.541421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.541421 (E_RNA) where: Base-Base interactions energy: -167.164 where: short stacking energy: -64.353 Base-Backbone interact. energy: -1.240 local terms energy: -72.137554 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -15.596 flat angles C4'-P-C4' energy: -11.981 flat angles P-C4'-P energy: -8.012 tors. eta vs tors. theta energy: -20.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -234.679022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.679022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.679022 (E_RNA) where: Base-Base interactions energy: -164.248 where: short stacking energy: -66.741 Base-Backbone interact. energy: 0.512 local terms energy: -70.942732 where: bonds (distance) C4'-P energy: -12.269 bonds (distance) P-C4' energy: -13.238 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -10.563 tors. eta vs tors. theta energy: -19.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -226.252287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.252287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.252287 (E_RNA) where: Base-Base interactions energy: -164.643 where: short stacking energy: -64.055 Base-Backbone interact. energy: -0.687 local terms energy: -60.921379 where: bonds (distance) C4'-P energy: -10.308 bonds (distance) P-C4' energy: -13.380 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -6.537 tors. eta vs tors. theta energy: -16.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -234.390881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.390881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.390881 (E_RNA) where: Base-Base interactions energy: -164.681 where: short stacking energy: -66.520 Base-Backbone interact. energy: 1.476 local terms energy: -71.186220 where: bonds (distance) C4'-P energy: -12.102 bonds (distance) P-C4' energy: -12.383 flat angles C4'-P-C4' energy: -15.347 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -22.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -87.025851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.025851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.025851 (E_RNA) where: Base-Base interactions energy: -52.267 where: short stacking energy: -27.129 Base-Backbone interact. energy: 0.245 local terms energy: -35.004245 where: bonds (distance) C4'-P energy: -9.469 bonds (distance) P-C4' energy: -5.896 flat angles C4'-P-C4' energy: -7.118 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -2.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -275.169071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.169071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.169071 (E_RNA) where: Base-Base interactions energy: -202.211 where: short stacking energy: -79.498 Base-Backbone interact. energy: -0.091 local terms energy: -72.867011 where: bonds (distance) C4'-P energy: -10.708 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -15.427 flat angles P-C4'-P energy: -7.134 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: 2, replica: 5 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -259.435398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.435398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.435398 (E_RNA) where: Base-Base interactions energy: -182.756 where: short stacking energy: -70.739 Base-Backbone interact. energy: -0.582 local terms energy: -76.097668 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -12.903 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -16.686 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: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -260.271924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.271924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.271924 (E_RNA) where: Base-Base interactions energy: -180.474 where: short stacking energy: -70.716 Base-Backbone interact. energy: 1.169 local terms energy: -80.966328 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -15.389 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -19.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -249.761131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.761131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.761131 (E_RNA) where: Base-Base interactions energy: -173.890 where: short stacking energy: -71.036 Base-Backbone interact. energy: -0.038 local terms energy: -75.833172 where: bonds (distance) C4'-P energy: -12.443 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: -22.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -245.300381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.300381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.300381 (E_RNA) where: Base-Base interactions energy: -178.127 where: short stacking energy: -66.627 Base-Backbone interact. energy: 0.432 local terms energy: -67.604896 where: bonds (distance) C4'-P energy: -10.312 bonds (distance) P-C4' energy: -13.661 flat angles C4'-P-C4' energy: -15.615 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -16.943 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: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -249.545380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.545380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.545380 (E_RNA) where: Base-Base interactions energy: -173.584 where: short stacking energy: -69.488 Base-Backbone interact. energy: -0.145 local terms energy: -75.815714 where: bonds (distance) C4'-P energy: -9.266 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -18.802 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -20.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -245.537470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.537470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.537470 (E_RNA) where: Base-Base interactions energy: -174.362 where: short stacking energy: -73.795 Base-Backbone interact. energy: -0.211 local terms energy: -70.964543 where: bonds (distance) C4'-P energy: -16.023 bonds (distance) P-C4' energy: -12.533 flat angles C4'-P-C4' energy: -10.622 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -18.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -237.740087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.740087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.740087 (E_RNA) where: Base-Base interactions energy: -165.914 where: short stacking energy: -70.724 Base-Backbone interact. energy: -0.026 local terms energy: -71.799686 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -13.510 flat angles P-C4'-P energy: -7.712 tors. eta vs tors. theta energy: -21.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -236.533908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.533908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.533908 (E_RNA) where: Base-Base interactions energy: -185.381 where: short stacking energy: -73.604 Base-Backbone interact. energy: -0.105 local terms energy: -51.048325 where: bonds (distance) C4'-P energy: -9.859 bonds (distance) P-C4' energy: -12.327 flat angles C4'-P-C4' energy: -10.135 flat angles P-C4'-P energy: 1.840 tors. eta vs tors. theta energy: -20.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -79.338254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.338254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.338254 (E_RNA) where: Base-Base interactions energy: -25.137 where: short stacking energy: -25.629 Base-Backbone interact. energy: 0.444 local terms energy: -54.644809 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -14.006 flat angles C4'-P-C4' energy: -16.119 flat angles P-C4'-P energy: -8.510 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: 1, replica: 5 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -275.357996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.357996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.357996 (E_RNA) where: Base-Base interactions energy: -200.933 where: short stacking energy: -72.467 Base-Backbone interact. energy: -0.091 local terms energy: -74.334118 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -17.269 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -16.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -259.719855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.719855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.719855 (E_RNA) where: Base-Base interactions energy: -183.233 where: short stacking energy: -76.514 Base-Backbone interact. energy: -0.085 local terms energy: -76.401514 where: bonds (distance) C4'-P energy: -14.375 bonds (distance) P-C4' energy: -12.502 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -18.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -258.073756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.073756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.073756 (E_RNA) where: Base-Base interactions energy: -181.279 where: short stacking energy: -73.403 Base-Backbone interact. energy: -0.123 local terms energy: -76.671909 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -9.598 tors. eta vs tors. theta energy: -22.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -250.726059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.726059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.726059 (E_RNA) where: Base-Base interactions energy: -179.886 where: short stacking energy: -73.448 Base-Backbone interact. energy: -0.002 local terms energy: -70.837759 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -13.173 flat angles C4'-P-C4' energy: -12.516 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -19.269 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: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -259.586194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.586194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.586194 (E_RNA) where: Base-Base interactions energy: -192.828 where: short stacking energy: -78.833 Base-Backbone interact. energy: -0.010 local terms energy: -66.748665 where: bonds (distance) C4'-P energy: -10.687 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -13.261 flat angles P-C4'-P energy: -6.300 tors. eta vs tors. theta energy: -20.432 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: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -242.986267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.986267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.986267 (E_RNA) where: Base-Base interactions energy: -179.640 where: short stacking energy: -62.266 Base-Backbone interact. energy: -0.106 local terms energy: -63.241084 where: bonds (distance) C4'-P energy: -14.152 bonds (distance) P-C4' energy: -10.773 flat angles C4'-P-C4' energy: -9.584 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -17.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -246.395992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.395992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.395992 (E_RNA) where: Base-Base interactions energy: -175.938 where: short stacking energy: -79.029 Base-Backbone interact. energy: -0.368 local terms energy: -70.089713 where: bonds (distance) C4'-P energy: -11.101 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -12.264 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -21.794 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: 370 Temperature: 1.250000 Total energy: -239.452695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.452695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.452695 (E_RNA) where: Base-Base interactions energy: -171.445 where: short stacking energy: -65.853 Base-Backbone interact. energy: -0.057 local terms energy: -67.949861 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -13.980 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -9.779 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: 9, replica: 3 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -227.898171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.898171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.898171 (E_RNA) where: Base-Base interactions energy: -163.078 where: short stacking energy: -66.357 Base-Backbone interact. energy: -0.001 local terms energy: -64.818291 where: bonds (distance) C4'-P energy: -11.614 bonds (distance) P-C4' energy: -11.929 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -6.254 tors. eta vs tors. theta energy: -19.083 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: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -85.893782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.893782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.893782 (E_RNA) where: Base-Base interactions energy: -39.693 where: short stacking energy: -39.693 Base-Backbone interact. energy: -0.244 local terms energy: -45.957226 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -9.800 flat angles C4'-P-C4' energy: -9.891 flat angles P-C4'-P energy: -4.673 tors. eta vs tors. theta energy: -8.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -273.663184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.663184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.663184 (E_RNA) where: Base-Base interactions energy: -201.632 where: short stacking energy: -70.315 Base-Backbone interact. energy: -0.153 local terms energy: -71.877958 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -14.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -262.578802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.578802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.578802 (E_RNA) where: Base-Base interactions energy: -192.326 where: short stacking energy: -77.601 Base-Backbone interact. energy: -0.032 local terms energy: -70.221443 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -16.477 flat angles C4'-P-C4' energy: -12.512 flat angles P-C4'-P energy: -4.973 tors. eta vs tors. theta energy: -20.426 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: 3, replica: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -256.239177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.239177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.239177 (E_RNA) where: Base-Base interactions energy: -178.222 where: short stacking energy: -70.846 Base-Backbone interact. energy: -0.000 local terms energy: -78.016968 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -14.279 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -22.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -252.047049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.047049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.047049 (E_RNA) where: Base-Base interactions energy: -179.246 where: short stacking energy: -62.986 Base-Backbone interact. energy: -0.006 local terms energy: -72.795253 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -12.523 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -16.775 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: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -250.373820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.373820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.373820 (E_RNA) where: Base-Base interactions energy: -184.218 where: short stacking energy: -66.759 Base-Backbone interact. energy: -0.095 local terms energy: -66.060851 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -18.443 flat angles C4'-P-C4' energy: -13.147 flat angles P-C4'-P energy: -5.630 tors. eta vs tors. theta energy: -16.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -248.470331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.470331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.470331 (E_RNA) where: Base-Base interactions energy: -178.244 where: short stacking energy: -61.208 Base-Backbone interact. energy: -0.192 local terms energy: -70.034207 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -13.618 flat angles C4'-P-C4' energy: -13.954 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -18.125 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: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -232.801331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.801331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.801331 (E_RNA) where: Base-Base interactions energy: -169.112 where: short stacking energy: -67.102 Base-Backbone interact. energy: -0.217 local terms energy: -63.472615 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -14.652 flat angles C4'-P-C4' energy: -9.105 flat angles P-C4'-P energy: -7.291 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: 8, replica: 3 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -233.238988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.238988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.238988 (E_RNA) where: Base-Base interactions energy: -161.332 where: short stacking energy: -71.270 Base-Backbone interact. energy: 0.716 local terms energy: -72.623161 where: bonds (distance) C4'-P energy: -10.705 bonds (distance) P-C4' energy: -15.958 flat angles C4'-P-C4' energy: -12.527 flat angles P-C4'-P energy: -12.971 tors. eta vs tors. theta energy: -20.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -225.864693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.864693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.864693 (E_RNA) where: Base-Base interactions energy: -156.323 where: short stacking energy: -61.481 Base-Backbone interact. energy: -0.591 local terms energy: -68.951355 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -10.913 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -18.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -76.444308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.444308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.444308 (E_RNA) where: Base-Base interactions energy: -29.935 where: short stacking energy: -32.135 Base-Backbone interact. energy: -0.339 local terms energy: -46.170039 where: bonds (distance) C4'-P energy: -10.792 bonds (distance) P-C4' energy: -14.749 flat angles C4'-P-C4' energy: -13.873 flat angles P-C4'-P energy: -4.709 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: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -269.412350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.412350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.412350 (E_RNA) where: Base-Base interactions energy: -196.472 where: short stacking energy: -78.767 Base-Backbone interact. energy: -0.014 local terms energy: -72.925843 where: bonds (distance) C4'-P energy: -15.688 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -5.284 tors. eta vs tors. theta energy: -19.835 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: 5 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -260.601106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.601106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.601106 (E_RNA) where: Base-Base interactions energy: -194.389 where: short stacking energy: -67.511 Base-Backbone interact. energy: -0.069 local terms energy: -66.143130 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -13.435 flat angles C4'-P-C4' energy: -15.632 flat angles P-C4'-P energy: -5.422 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: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -256.043527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.043527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.043527 (E_RNA) where: Base-Base interactions energy: -176.508 where: short stacking energy: -72.729 Base-Backbone interact. energy: -0.008 local terms energy: -79.527421 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -19.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -252.812765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.812765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.812765 (E_RNA) where: Base-Base interactions energy: -176.786 where: short stacking energy: -74.377 Base-Backbone interact. energy: -0.680 local terms energy: -75.346575 where: bonds (distance) C4'-P energy: -12.410 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -17.158 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -20.239 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: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -246.956421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.956421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.956421 (E_RNA) where: Base-Base interactions energy: -182.844 where: short stacking energy: -73.846 Base-Backbone interact. energy: -0.172 local terms energy: -63.940068 where: bonds (distance) C4'-P energy: -7.677 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -15.208 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: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -245.041790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.041790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.041790 (E_RNA) where: Base-Base interactions energy: -167.516 where: short stacking energy: -73.537 Base-Backbone interact. energy: 0.755 local terms energy: -78.280903 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -15.309 flat angles C4'-P-C4' energy: -13.390 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -19.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -237.020289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.020289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.020289 (E_RNA) where: Base-Base interactions energy: -166.005 where: short stacking energy: -61.653 Base-Backbone interact. energy: -0.004 local terms energy: -71.011653 where: bonds (distance) C4'-P energy: -15.018 bonds (distance) P-C4' energy: -10.115 flat angles C4'-P-C4' energy: -14.590 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -18.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -237.791307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.791307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.791307 (E_RNA) where: Base-Base interactions energy: -161.111 where: short stacking energy: -67.452 Base-Backbone interact. energy: -0.046 local terms energy: -76.633639 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -14.548 flat angles C4'-P-C4' energy: -16.332 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -18.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -203.078018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.078018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.078018 (E_RNA) where: Base-Base interactions energy: -149.099 where: short stacking energy: -55.268 Base-Backbone interact. energy: -0.699 local terms energy: -53.280170 where: bonds (distance) C4'-P energy: -11.556 bonds (distance) P-C4' energy: -15.638 flat angles C4'-P-C4' energy: -6.639 flat angles P-C4'-P energy: -6.925 tors. eta vs tors. theta energy: -12.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -84.196116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.196116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.196116 (E_RNA) where: Base-Base interactions energy: -34.759 where: short stacking energy: -24.138 Base-Backbone interact. energy: -0.188 local terms energy: -49.249369 where: bonds (distance) C4'-P energy: -10.696 bonds (distance) P-C4' energy: -15.622 flat angles C4'-P-C4' energy: -14.259 flat angles P-C4'-P energy: -5.675 tors. eta vs tors. theta energy: -2.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -277.621248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.621248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.621248 (E_RNA) where: Base-Base interactions energy: -199.413 where: short stacking energy: -77.857 Base-Backbone interact. energy: -0.003 local terms energy: -78.205312 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -16.213 flat angles C4'-P-C4' energy: -17.753 flat angles P-C4'-P energy: -5.560 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: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -263.138718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.138718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.138718 (E_RNA) where: Base-Base interactions energy: -181.862 where: short stacking energy: -77.102 Base-Backbone interact. energy: -0.076 local terms energy: -81.200311 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -12.621 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -22.714 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: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -253.391626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.391626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.391626 (E_RNA) where: Base-Base interactions energy: -180.255 where: short stacking energy: -68.177 Base-Backbone interact. energy: -0.102 local terms energy: -73.034476 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -9.806 tors. eta vs tors. theta energy: -13.174 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: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -257.041156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.041156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.041156 (E_RNA) where: Base-Base interactions energy: -195.635 where: short stacking energy: -71.231 Base-Backbone interact. energy: -0.055 local terms energy: -61.351716 where: bonds (distance) C4'-P energy: -10.657 bonds (distance) P-C4' energy: -12.280 flat angles C4'-P-C4' energy: -17.302 flat angles P-C4'-P energy: -5.333 tors. eta vs tors. theta energy: -15.779 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: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -246.364950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.364950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.364950 (E_RNA) where: Base-Base interactions energy: -173.629 where: short stacking energy: -70.509 Base-Backbone interact. energy: 0.289 local terms energy: -73.024147 where: bonds (distance) C4'-P energy: -14.006 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -13.515 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -18.963 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: 3 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -250.783203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.783203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.783203 (E_RNA) where: Base-Base interactions energy: -179.691 where: short stacking energy: -73.531 Base-Backbone interact. energy: -0.095 local terms energy: -70.997679 where: bonds (distance) C4'-P energy: -13.184 bonds (distance) P-C4' energy: -12.461 flat angles C4'-P-C4' energy: -15.318 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: -21.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -253.407803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.407803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.407803 (E_RNA) where: Base-Base interactions energy: -176.757 where: short stacking energy: -73.729 Base-Backbone interact. energy: -0.073 local terms energy: -76.577787 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -12.412 flat angles C4'-P-C4' energy: -17.742 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -21.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -196.779545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.779545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.779545 (E_RNA) where: Base-Base interactions energy: -131.935 where: short stacking energy: -54.717 Base-Backbone interact. energy: -1.001 local terms energy: -63.843195 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -12.548 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -10.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -230.774550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.774550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.774550 (E_RNA) where: Base-Base interactions energy: -166.895 where: short stacking energy: -65.255 Base-Backbone interact. energy: -1.022 local terms energy: -62.857831 where: bonds (distance) C4'-P energy: -13.349 bonds (distance) P-C4' energy: -11.415 flat angles C4'-P-C4' energy: -11.949 flat angles P-C4'-P energy: -8.379 tors. eta vs tors. theta energy: -17.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -94.846429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.846429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.846429 (E_RNA) where: Base-Base interactions energy: -42.828 where: short stacking energy: -42.106 Base-Backbone interact. energy: -0.234 local terms energy: -51.784053 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -9.576 flat angles P-C4'-P energy: -3.587 tors. eta vs tors. theta energy: -7.445 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: 1, replica: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -269.477959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.477959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.477959 (E_RNA) where: Base-Base interactions energy: -191.523 where: short stacking energy: -79.158 Base-Backbone interact. energy: -0.063 local terms energy: -77.892080 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -15.178 flat angles P-C4'-P energy: -10.214 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: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -269.034877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.034877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.034877 (E_RNA) where: Base-Base interactions energy: -198.099 where: short stacking energy: -78.659 Base-Backbone interact. energy: -0.028 local terms energy: -70.907303 where: bonds (distance) C4'-P energy: -13.648 bonds (distance) P-C4' energy: -17.226 flat angles C4'-P-C4' energy: -13.806 flat angles P-C4'-P energy: -5.646 tors. eta vs tors. theta energy: -20.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -255.842096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.842096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.842096 (E_RNA) where: Base-Base interactions energy: -187.279 where: short stacking energy: -68.563 Base-Backbone interact. energy: -0.113 local terms energy: -68.450794 where: bonds (distance) C4'-P energy: -11.909 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -13.068 tors. eta vs tors. theta energy: -14.278 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: 374 Temperature: 1.050000 Total energy: -242.537618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.537618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.537618 (E_RNA) where: Base-Base interactions energy: -179.354 where: short stacking energy: -70.456 Base-Backbone interact. energy: -0.059 local terms energy: -63.124496 where: bonds (distance) C4'-P energy: -8.931 bonds (distance) P-C4' energy: -12.601 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -15.015 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: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -249.083305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.083305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.083305 (E_RNA) where: Base-Base interactions energy: -175.720 where: short stacking energy: -72.883 Base-Backbone interact. energy: -0.012 local terms energy: -73.351399 where: bonds (distance) C4'-P energy: -16.011 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -12.679 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -19.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -239.965987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.965987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.965987 (E_RNA) where: Base-Base interactions energy: -161.828 where: short stacking energy: -60.913 Base-Backbone interact. energy: -0.073 local terms energy: -78.065334 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -16.258 flat angles C4'-P-C4' energy: -18.247 flat angles P-C4'-P energy: -11.107 tors. eta vs tors. theta energy: -16.169 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: 374 Temperature: 1.200000 Total energy: -240.658020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.658020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.658020 (E_RNA) where: Base-Base interactions energy: -166.877 where: short stacking energy: -61.162 Base-Backbone interact. energy: -0.126 local terms energy: -73.655063 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -14.375 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -15.829 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: 6 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -237.632454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.632454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.632454 (E_RNA) where: Base-Base interactions energy: -165.525 where: short stacking energy: -62.923 Base-Backbone interact. energy: -0.128 local terms energy: -71.978987 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -16.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -233.397011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.397011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.397011 (E_RNA) where: Base-Base interactions energy: -169.952 where: short stacking energy: -69.295 Base-Backbone interact. energy: -0.001 local terms energy: -63.443809 where: bonds (distance) C4'-P energy: -6.143 bonds (distance) P-C4' energy: -12.888 flat angles C4'-P-C4' energy: -15.289 flat angles P-C4'-P energy: -9.983 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: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -85.310948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.310948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.310948 (E_RNA) where: Base-Base interactions energy: -32.186 where: short stacking energy: -32.186 Base-Backbone interact. energy: -0.063 local terms energy: -53.062105 where: bonds (distance) C4'-P energy: -12.893 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -13.029 flat angles P-C4'-P energy: -6.071 tors. eta vs tors. theta energy: -4.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -271.223377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.223377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.223377 (E_RNA) where: Base-Base interactions energy: -195.979 where: short stacking energy: -78.922 Base-Backbone interact. energy: -0.078 local terms energy: -75.166439 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -14.185 flat angles P-C4'-P energy: -11.818 tors. eta vs tors. theta energy: -20.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -271.698515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.698515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.698515 (E_RNA) where: Base-Base interactions energy: -202.379 where: short stacking energy: -74.463 Base-Backbone interact. energy: -0.108 local terms energy: -69.210746 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -14.848 flat angles C4'-P-C4' energy: -16.800 flat angles P-C4'-P energy: -4.845 tors. eta vs tors. theta energy: -17.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -255.596448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.596448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.596448 (E_RNA) where: Base-Base interactions energy: -182.242 where: short stacking energy: -74.951 Base-Backbone interact. energy: -0.033 local terms energy: -73.321415 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -15.610 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -9.117 tors. eta vs tors. theta energy: -16.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -257.525315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.525315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.525315 (E_RNA) where: Base-Base interactions energy: -184.213 where: short stacking energy: -63.454 Base-Backbone interact. energy: -0.037 local terms energy: -73.275930 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -13.249 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -10.741 tors. eta vs tors. theta energy: -16.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -240.941207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.941207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.941207 (E_RNA) where: Base-Base interactions energy: -169.340 where: short stacking energy: -65.305 Base-Backbone interact. energy: -0.097 local terms energy: -71.504329 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -13.101 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -14.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -246.647476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.647476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.647476 (E_RNA) where: Base-Base interactions energy: -183.249 where: short stacking energy: -62.157 Base-Backbone interact. energy: -0.211 local terms energy: -63.187705 where: bonds (distance) C4'-P energy: -12.364 bonds (distance) P-C4' energy: -11.360 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -15.278 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: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -235.167246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.167246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.167246 (E_RNA) where: Base-Base interactions energy: -167.541 where: short stacking energy: -61.597 Base-Backbone interact. energy: -0.270 local terms energy: -67.355384 where: bonds (distance) C4'-P energy: -12.625 bonds (distance) P-C4' energy: -16.443 flat angles C4'-P-C4' energy: -13.718 flat angles P-C4'-P energy: -8.998 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: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -239.937369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.937369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.937369 (E_RNA) where: Base-Base interactions energy: -174.097 where: short stacking energy: -67.475 Base-Backbone interact. energy: -0.110 local terms energy: -65.730059 where: bonds (distance) C4'-P energy: -9.272 bonds (distance) P-C4' energy: -14.076 flat angles C4'-P-C4' energy: -14.269 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -16.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -198.930763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.930763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.930763 (E_RNA) where: Base-Base interactions energy: -142.407 where: short stacking energy: -58.953 Base-Backbone interact. energy: -0.147 local terms energy: -56.376588 where: bonds (distance) C4'-P energy: -11.793 bonds (distance) P-C4' energy: -11.738 flat angles C4'-P-C4' energy: -8.193 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -13.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -85.462374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.462374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.462374 (E_RNA) where: Base-Base interactions energy: -49.905 where: short stacking energy: -21.404 Base-Backbone interact. energy: -0.126 local terms energy: -35.430944 where: bonds (distance) C4'-P energy: -10.803 bonds (distance) P-C4' energy: -11.237 flat angles C4'-P-C4' energy: -6.740 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: 2.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -268.743576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.743576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.743576 (E_RNA) where: Base-Base interactions energy: -198.596 where: short stacking energy: -70.409 Base-Backbone interact. energy: -0.690 local terms energy: -69.457551 where: bonds (distance) C4'-P energy: -9.371 bonds (distance) P-C4' energy: -15.139 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -9.567 tors. eta vs tors. theta energy: -17.647 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: 2, replica: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -261.294007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.294007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.294007 (E_RNA) where: Base-Base interactions energy: -190.331 where: short stacking energy: -71.115 Base-Backbone interact. energy: -0.252 local terms energy: -70.711085 where: bonds (distance) C4'-P energy: -15.664 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -14.844 flat angles P-C4'-P energy: -8.596 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: 3, replica: 9 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -250.536037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.536037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.536037 (E_RNA) where: Base-Base interactions energy: -176.576 where: short stacking energy: -70.759 Base-Backbone interact. energy: -0.122 local terms energy: -73.837881 where: bonds (distance) C4'-P energy: -12.524 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -11.782 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -20.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -251.512632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.512632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.512632 (E_RNA) where: Base-Base interactions energy: -181.375 where: short stacking energy: -72.868 Base-Backbone interact. energy: -0.042 local terms energy: -70.095641 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -14.492 flat angles C4'-P-C4' energy: -11.875 flat angles P-C4'-P energy: -8.292 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: 5, replica: 3 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -249.387793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.387793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.387793 (E_RNA) where: Base-Base interactions energy: -185.356 where: short stacking energy: -73.746 Base-Backbone interact. energy: -0.002 local terms energy: -64.030225 where: bonds (distance) C4'-P energy: -9.081 bonds (distance) P-C4' energy: -11.972 flat angles C4'-P-C4' energy: -13.599 flat angles P-C4'-P energy: -9.934 tors. eta vs tors. theta energy: -19.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -254.209732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.209732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.209732 (E_RNA) where: Base-Base interactions energy: -188.140 where: short stacking energy: -68.073 Base-Backbone interact. energy: -0.059 local terms energy: -66.010607 where: bonds (distance) C4'-P energy: -15.238 bonds (distance) P-C4' energy: -15.381 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -6.555 tors. eta vs tors. theta energy: -13.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -249.825055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.825055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.825055 (E_RNA) where: Base-Base interactions energy: -171.636 where: short stacking energy: -69.713 Base-Backbone interact. energy: 0.961 local terms energy: -79.150207 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -14.225 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -20.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -234.223190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.223190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.223190 (E_RNA) where: Base-Base interactions energy: -164.303 where: short stacking energy: -68.012 Base-Backbone interact. energy: 1.134 local terms energy: -71.053810 where: bonds (distance) C4'-P energy: -13.088 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -15.664 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -18.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -219.319912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.319912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.319912 (E_RNA) where: Base-Base interactions energy: -154.853 where: short stacking energy: -58.190 Base-Backbone interact. energy: -0.094 local terms energy: -64.373511 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -11.771 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: -9.720 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: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -87.112523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.112523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.112523 (E_RNA) where: Base-Base interactions energy: -31.379 where: short stacking energy: -31.379 Base-Backbone interact. energy: -0.170 local terms energy: -55.563611 where: bonds (distance) C4'-P energy: -9.595 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -14.877 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -9.215 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: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -279.988523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.988523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.988523 (E_RNA) where: Base-Base interactions energy: -203.679 where: short stacking energy: -75.052 Base-Backbone interact. energy: -0.145 local terms energy: -76.164839 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -14.919 flat angles P-C4'-P energy: -10.329 tors. eta vs tors. theta energy: -20.147 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: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -254.361164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.361164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.361164 (E_RNA) where: Base-Base interactions energy: -191.036 where: short stacking energy: -68.102 Base-Backbone interact. energy: -0.806 local terms energy: -62.519193 where: bonds (distance) C4'-P energy: -8.980 bonds (distance) P-C4' energy: -12.448 flat angles C4'-P-C4' energy: -15.071 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -15.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -256.376668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.376668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.376668 (E_RNA) where: Base-Base interactions energy: -185.620 where: short stacking energy: -74.470 Base-Backbone interact. energy: -0.010 local terms energy: -70.745985 where: bonds (distance) C4'-P energy: -12.762 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -16.211 flat angles P-C4'-P energy: -4.856 tors. eta vs tors. theta energy: -21.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -257.366969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.366969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.366969 (E_RNA) where: Base-Base interactions energy: -180.960 where: short stacking energy: -74.762 Base-Backbone interact. energy: -0.443 local terms energy: -75.963218 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -11.210 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -13.023 tors. eta vs tors. theta energy: -20.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -247.201575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.201575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.201575 (E_RNA) where: Base-Base interactions energy: -182.431 where: short stacking energy: -76.375 Base-Backbone interact. energy: -0.392 local terms energy: -64.378560 where: bonds (distance) C4'-P energy: -10.258 bonds (distance) P-C4' energy: -10.850 flat angles C4'-P-C4' energy: -15.020 flat angles P-C4'-P energy: -8.227 tors. eta vs tors. theta energy: -20.024 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: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -242.523140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.523140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.523140 (E_RNA) where: Base-Base interactions energy: -183.391 where: short stacking energy: -62.466 Base-Backbone interact. energy: -0.217 local terms energy: -58.914275 where: bonds (distance) C4'-P energy: -11.902 bonds (distance) P-C4' energy: -13.771 flat angles C4'-P-C4' energy: -13.670 flat angles P-C4'-P energy: -3.918 tors. eta vs tors. theta energy: -15.654 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: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -235.462916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.462916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.462916 (E_RNA) where: Base-Base interactions energy: -182.139 where: short stacking energy: -66.979 Base-Backbone interact. energy: -0.070 local terms energy: -53.254101 where: bonds (distance) C4'-P energy: -6.780 bonds (distance) P-C4' energy: -10.591 flat angles C4'-P-C4' energy: -14.799 flat angles P-C4'-P energy: -7.062 tors. eta vs tors. theta energy: -14.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -251.304720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.304720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.304720 (E_RNA) where: Base-Base interactions energy: -175.178 where: short stacking energy: -72.821 Base-Backbone interact. energy: -0.731 local terms energy: -75.395831 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -13.932 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -19.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -232.387007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.387007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.387007 (E_RNA) where: Base-Base interactions energy: -166.832 where: short stacking energy: -75.730 Base-Backbone interact. energy: -0.000 local terms energy: -65.554451 where: bonds (distance) C4'-P energy: -12.559 bonds (distance) P-C4' energy: -10.955 flat angles C4'-P-C4' energy: -11.635 flat angles P-C4'-P energy: -8.567 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: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -88.346663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.346663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.346663 (E_RNA) where: Base-Base interactions energy: -35.787 where: short stacking energy: -35.787 Base-Backbone interact. energy: -0.182 local terms energy: -52.377865 where: bonds (distance) C4'-P energy: -8.327 bonds (distance) P-C4' energy: -13.669 flat angles C4'-P-C4' energy: -11.849 flat angles P-C4'-P energy: -6.920 tors. eta vs tors. theta energy: -11.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -267.696362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.696362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.696362 (E_RNA) where: Base-Base interactions energy: -195.912 where: short stacking energy: -71.102 Base-Backbone interact. energy: -0.457 local terms energy: -71.327639 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -16.115 flat angles P-C4'-P energy: -5.515 tors. eta vs tors. theta energy: -19.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -268.775143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.775143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.775143 (E_RNA) where: Base-Base interactions energy: -189.853 where: short stacking energy: -73.041 Base-Backbone interact. energy: -0.010 local terms energy: -78.912228 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -15.394 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -20.269 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: 378 Temperature: 1.000000 Total energy: -265.069772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.069772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.069772 (E_RNA) where: Base-Base interactions energy: -198.335 where: short stacking energy: -75.366 Base-Backbone interact. energy: -0.423 local terms energy: -66.311986 where: bonds (distance) C4'-P energy: -10.873 bonds (distance) P-C4' energy: -14.300 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -6.943 tors. eta vs tors. theta energy: -17.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -256.498215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.498215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.498215 (E_RNA) where: Base-Base interactions energy: -176.385 where: short stacking energy: -76.970 Base-Backbone interact. energy: 0.065 local terms energy: -80.177752 where: bonds (distance) C4'-P energy: -15.099 bonds (distance) P-C4' energy: -17.524 flat angles C4'-P-C4' energy: -16.065 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -20.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -252.277645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.277645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.277645 (E_RNA) where: Base-Base interactions energy: -178.543 where: short stacking energy: -70.456 Base-Backbone interact. energy: -0.045 local terms energy: -73.689159 where: bonds (distance) C4'-P energy: -7.531 bonds (distance) P-C4' energy: -15.631 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -22.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -244.836354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.836354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.836354 (E_RNA) where: Base-Base interactions energy: -175.279 where: short stacking energy: -67.710 Base-Backbone interact. energy: -0.176 local terms energy: -69.381849 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -11.256 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -16.428 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: 378 Temperature: 1.200000 Total energy: -231.435649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.435649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.435649 (E_RNA) where: Base-Base interactions energy: -171.690 where: short stacking energy: -60.556 Base-Backbone interact. energy: -0.103 local terms energy: -59.642116 where: bonds (distance) C4'-P energy: -10.194 bonds (distance) P-C4' energy: -13.218 flat angles C4'-P-C4' energy: -14.551 flat angles P-C4'-P energy: -8.090 tors. eta vs tors. theta energy: -13.589 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: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -226.949942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.949942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.949942 (E_RNA) where: Base-Base interactions energy: -161.622 where: short stacking energy: -59.439 Base-Backbone interact. energy: -0.003 local terms energy: -65.324140 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -12.152 flat angles C4'-P-C4' energy: -9.855 flat angles P-C4'-P energy: -8.428 tors. eta vs tors. theta energy: -19.958 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: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -233.225374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.225374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.225374 (E_RNA) where: Base-Base interactions energy: -167.246 where: short stacking energy: -62.781 Base-Backbone interact. energy: -0.144 local terms energy: -65.835175 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -12.114 flat angles C4'-P-C4' energy: -13.000 flat angles P-C4'-P energy: -11.966 tors. eta vs tors. theta energy: -13.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -92.646902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.646902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.646902 (E_RNA) where: Base-Base interactions energy: -40.107 where: short stacking energy: -27.890 Base-Backbone interact. energy: -0.247 local terms energy: -52.292149 where: bonds (distance) C4'-P energy: -10.075 bonds (distance) P-C4' energy: -14.757 flat angles C4'-P-C4' energy: -13.761 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -2.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -258.288511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.288511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.288511 (E_RNA) where: Base-Base interactions energy: -183.789 where: short stacking energy: -65.286 Base-Backbone interact. energy: -0.726 local terms energy: -73.774000 where: bonds (distance) C4'-P energy: -11.350 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -15.948 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -16.035 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: 379 Temperature: 0.950000 Total energy: -273.054785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.054785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.054785 (E_RNA) where: Base-Base interactions energy: -199.606 where: short stacking energy: -73.900 Base-Backbone interact. energy: -0.100 local terms energy: -73.349232 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -16.994 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -3.799 tors. eta vs tors. theta energy: -21.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -258.347895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.347895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.347895 (E_RNA) where: Base-Base interactions energy: -188.667 where: short stacking energy: -72.029 Base-Backbone interact. energy: -0.365 local terms energy: -69.316198 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -11.733 flat angles C4'-P-C4' energy: -15.000 flat angles P-C4'-P energy: -7.279 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: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -254.682722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.682722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.682722 (E_RNA) where: Base-Base interactions energy: -182.231 where: short stacking energy: -70.437 Base-Backbone interact. energy: -0.587 local terms energy: -71.864665 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -15.887 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -7.046 tors. eta vs tors. theta energy: -19.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -245.170547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.170547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.170547 (E_RNA) where: Base-Base interactions energy: -167.259 where: short stacking energy: -71.735 Base-Backbone interact. energy: -0.001 local terms energy: -77.909958 where: bonds (distance) C4'-P energy: -14.020 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -11.128 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: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -234.722264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.722264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.722264 (E_RNA) where: Base-Base interactions energy: -167.499 where: short stacking energy: -63.286 Base-Backbone interact. energy: -0.363 local terms energy: -66.860171 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -12.420 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -8.140 tors. eta vs tors. theta energy: -15.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -233.699485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.699485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.699485 (E_RNA) where: Base-Base interactions energy: -165.648 where: short stacking energy: -64.805 Base-Backbone interact. energy: -0.006 local terms energy: -68.045565 where: bonds (distance) C4'-P energy: -12.356 bonds (distance) P-C4' energy: -12.808 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -15.536 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: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -218.767782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.767782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.767782 (E_RNA) where: Base-Base interactions energy: -156.867 where: short stacking energy: -55.759 Base-Backbone interact. energy: -0.207 local terms energy: -61.694454 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -15.272 flat angles P-C4'-P energy: -5.447 tors. eta vs tors. theta energy: -11.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -231.942162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.942162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.942162 (E_RNA) where: Base-Base interactions energy: -162.663 where: short stacking energy: -64.808 Base-Backbone interact. energy: -0.082 local terms energy: -69.196998 where: bonds (distance) C4'-P energy: -10.937 bonds (distance) P-C4' energy: -14.017 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -10.545 tors. eta vs tors. theta energy: -18.049 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: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -77.718364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.718364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.718364 (E_RNA) where: Base-Base interactions energy: -36.588 where: short stacking energy: -32.985 Base-Backbone interact. energy: -0.246 local terms energy: -40.884013 where: bonds (distance) C4'-P energy: -8.599 bonds (distance) P-C4' energy: -13.499 flat angles C4'-P-C4' energy: -12.675 flat angles P-C4'-P energy: -1.770 tors. eta vs tors. theta energy: -4.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -271.923009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.923009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.923009 (E_RNA) where: Base-Base interactions energy: -200.991 where: short stacking energy: -73.459 Base-Backbone interact. energy: -0.023 local terms energy: -70.909551 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -6.314 tors. eta vs tors. theta energy: -18.122 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: 380 Temperature: 0.950000 Total energy: -253.286294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.286294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.286294 (E_RNA) where: Base-Base interactions energy: -183.593 where: short stacking energy: -71.870 Base-Backbone interact. energy: -0.238 local terms energy: -69.455474 where: bonds (distance) C4'-P energy: -11.402 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -9.367 tors. eta vs tors. theta energy: -17.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -264.541909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.541909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.541909 (E_RNA) where: Base-Base interactions energy: -185.475 where: short stacking energy: -77.820 Base-Backbone interact. energy: 0.184 local terms energy: -79.250085 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: -20.752 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: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -245.185062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.185062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.185062 (E_RNA) where: Base-Base interactions energy: -174.608 where: short stacking energy: -70.628 Base-Backbone interact. energy: -0.145 local terms energy: -70.432529 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -11.353 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -8.074 tors. eta vs tors. theta energy: -18.740 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: 3 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -246.541766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.541766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.541766 (E_RNA) where: Base-Base interactions energy: -174.822 where: short stacking energy: -65.963 Base-Backbone interact. energy: -0.030 local terms energy: -71.690096 where: bonds (distance) C4'-P energy: -10.197 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -9.604 tors. eta vs tors. theta energy: -16.539 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: 380 Temperature: 1.150000 Total energy: -245.020042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.020042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.020042 (E_RNA) where: Base-Base interactions energy: -176.643 where: short stacking energy: -72.847 Base-Backbone interact. energy: -0.352 local terms energy: -68.025397 where: bonds (distance) C4'-P energy: -11.946 bonds (distance) P-C4' energy: -12.377 flat angles C4'-P-C4' energy: -13.850 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -18.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -219.670467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.670467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.670467 (E_RNA) where: Base-Base interactions energy: -158.496 where: short stacking energy: -50.432 Base-Backbone interact. energy: 0.353 local terms energy: -61.527674 where: bonds (distance) C4'-P energy: -10.783 bonds (distance) P-C4' energy: -15.682 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -10.469 tors. eta vs tors. theta energy: -9.200 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: 6 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -230.051196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.051196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.051196 (E_RNA) where: Base-Base interactions energy: -158.041 where: short stacking energy: -67.712 Base-Backbone interact. energy: 1.462 local terms energy: -73.472619 where: bonds (distance) C4'-P energy: -12.239 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: -17.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -229.510471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.510471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.510471 (E_RNA) where: Base-Base interactions energy: -162.646 where: short stacking energy: -62.155 Base-Backbone interact. energy: -0.280 local terms energy: -66.583730 where: bonds (distance) C4'-P energy: -6.953 bonds (distance) P-C4' energy: -12.679 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -9.894 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: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -75.770724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.770724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.770724 (E_RNA) where: Base-Base interactions energy: -32.601 where: short stacking energy: -30.335 Base-Backbone interact. energy: 0.445 local terms energy: -43.615507 where: bonds (distance) C4'-P energy: -7.898 bonds (distance) P-C4' energy: -12.118 flat angles C4'-P-C4' energy: -17.596 flat angles P-C4'-P energy: -6.484 tors. eta vs tors. theta energy: 0.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -271.383686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.383686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.383686 (E_RNA) where: Base-Base interactions energy: -198.239 where: short stacking energy: -76.831 Base-Backbone interact. energy: -0.047 local terms energy: -73.098274 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -14.627 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -7.300 tors. eta vs tors. theta energy: -22.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -268.095716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.095716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.095716 (E_RNA) where: Base-Base interactions energy: -191.865 where: short stacking energy: -73.384 Base-Backbone interact. energy: -0.003 local terms energy: -76.227663 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -4.388 tors. eta vs tors. theta energy: -23.351 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: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -251.602522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.602522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.602522 (E_RNA) where: Base-Base interactions energy: -188.165 where: short stacking energy: -59.427 Base-Backbone interact. energy: -0.088 local terms energy: -63.349645 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -15.433 flat angles C4'-P-C4' energy: -13.867 flat angles P-C4'-P energy: -5.761 tors. eta vs tors. theta energy: -15.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -246.253740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.253740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.253740 (E_RNA) where: Base-Base interactions energy: -180.950 where: short stacking energy: -64.325 Base-Backbone interact. energy: -0.217 local terms energy: -65.086360 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -11.945 flat angles C4'-P-C4' energy: -15.309 flat angles P-C4'-P energy: -8.289 tors. eta vs tors. theta energy: -13.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -249.365929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.365929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.365929 (E_RNA) where: Base-Base interactions energy: -172.164 where: short stacking energy: -65.606 Base-Backbone interact. energy: -0.089 local terms energy: -77.112595 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -11.119 flat angles P-C4'-P energy: -11.536 tors. eta vs tors. theta energy: -22.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -231.612027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.612027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.612027 (E_RNA) where: Base-Base interactions energy: -168.694 where: short stacking energy: -62.778 Base-Backbone interact. energy: -0.299 local terms energy: -62.618854 where: bonds (distance) C4'-P energy: -10.968 bonds (distance) P-C4' energy: -10.075 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -16.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -243.433029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.433029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.433029 (E_RNA) where: Base-Base interactions energy: -175.966 where: short stacking energy: -71.676 Base-Backbone interact. energy: -0.006 local terms energy: -67.461210 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -12.464 flat angles C4'-P-C4' energy: -12.844 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -19.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -220.964719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.964719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.964719 (E_RNA) where: Base-Base interactions energy: -152.658 where: short stacking energy: -59.781 Base-Backbone interact. energy: -0.025 local terms energy: -68.282130 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -10.675 flat angles C4'-P-C4' energy: -13.818 flat angles P-C4'-P energy: -9.727 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: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -232.251319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.251319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.251319 (E_RNA) where: Base-Base interactions energy: -176.958 where: short stacking energy: -68.153 Base-Backbone interact. energy: -0.118 local terms energy: -55.174536 where: bonds (distance) C4'-P energy: -10.323 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -6.504 flat angles P-C4'-P energy: -3.921 tors. eta vs tors. theta energy: -16.214 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: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -76.072012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.072012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.072012 (E_RNA) where: Base-Base interactions energy: -30.686 where: short stacking energy: -26.025 Base-Backbone interact. energy: -0.086 local terms energy: -45.300089 where: bonds (distance) C4'-P energy: -12.744 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -4.582 flat angles P-C4'-P energy: -5.453 tors. eta vs tors. theta energy: -7.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -264.152556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.152556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.152556 (E_RNA) where: Base-Base interactions energy: -188.470 where: short stacking energy: -78.504 Base-Backbone interact. energy: -0.116 local terms energy: -75.566444 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -6.376 tors. eta vs tors. theta energy: -24.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -269.539053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.539053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.539053 (E_RNA) where: Base-Base interactions energy: -193.734 where: short stacking energy: -76.447 Base-Backbone interact. energy: -0.013 local terms energy: -75.791583 where: bonds (distance) C4'-P energy: -14.918 bonds (distance) P-C4' energy: -15.431 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -8.363 tors. eta vs tors. theta energy: -21.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -250.208601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.208601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.208601 (E_RNA) where: Base-Base interactions energy: -179.573 where: short stacking energy: -63.241 Base-Backbone interact. energy: -0.075 local terms energy: -70.561131 where: bonds (distance) C4'-P energy: -12.328 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -12.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -249.853542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.853542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.853542 (E_RNA) where: Base-Base interactions energy: -178.355 where: short stacking energy: -61.827 Base-Backbone interact. energy: -0.232 local terms energy: -71.266880 where: bonds (distance) C4'-P energy: -11.382 bonds (distance) P-C4' energy: -15.872 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -16.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -231.674374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.674374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.674374 (E_RNA) where: Base-Base interactions energy: -167.904 where: short stacking energy: -67.394 Base-Backbone interact. energy: 0.465 local terms energy: -64.235304 where: bonds (distance) C4'-P energy: -12.247 bonds (distance) P-C4' energy: -11.714 flat angles C4'-P-C4' energy: -17.363 flat angles P-C4'-P energy: -10.396 tors. eta vs tors. theta energy: -12.516 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: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -238.676959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.676959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.676959 (E_RNA) where: Base-Base interactions energy: -162.981 where: short stacking energy: -68.633 Base-Backbone interact. energy: -0.174 local terms energy: -75.521496 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -15.310 flat angles P-C4'-P energy: -11.131 tors. eta vs tors. theta energy: -18.737 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: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -240.540781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.540781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.540781 (E_RNA) where: Base-Base interactions energy: -165.313 where: short stacking energy: -72.060 Base-Backbone interact. energy: -0.014 local terms energy: -75.214006 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -15.044 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -7.842 tors. eta vs tors. theta energy: -21.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -223.050965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.050965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.050965 (E_RNA) where: Base-Base interactions energy: -162.133 where: short stacking energy: -61.908 Base-Backbone interact. energy: -0.017 local terms energy: -60.901703 where: bonds (distance) C4'-P energy: -9.433 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -11.617 flat angles P-C4'-P energy: -6.386 tors. eta vs tors. theta energy: -16.955 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: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -220.479100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.479100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.479100 (E_RNA) where: Base-Base interactions energy: -147.669 where: short stacking energy: -61.536 Base-Backbone interact. energy: -0.009 local terms energy: -72.800615 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -14.760 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -14.818 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: 7 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -80.301746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.301746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.301746 (E_RNA) where: Base-Base interactions energy: -31.441 where: short stacking energy: -31.441 Base-Backbone interact. energy: -0.148 local terms energy: -48.713061 where: bonds (distance) C4'-P energy: -10.501 bonds (distance) P-C4' energy: -13.103 flat angles C4'-P-C4' energy: -14.313 flat angles P-C4'-P energy: -6.965 tors. eta vs tors. theta energy: -3.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -264.016878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.016878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.016878 (E_RNA) where: Base-Base interactions energy: -182.657 where: short stacking energy: -75.345 Base-Backbone interact. energy: -0.093 local terms energy: -81.266591 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -16.109 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -20.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -254.143172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.143172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.143172 (E_RNA) where: Base-Base interactions energy: -183.012 where: short stacking energy: -66.523 Base-Backbone interact. energy: -0.221 local terms energy: -70.910192 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -13.293 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: 383 Temperature: 1.000000 Total energy: -252.106903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.106903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.106903 (E_RNA) where: Base-Base interactions energy: -179.826 where: short stacking energy: -77.312 Base-Backbone interact. energy: -0.319 local terms energy: -71.961945 where: bonds (distance) C4'-P energy: -12.433 bonds (distance) P-C4' energy: -12.877 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -10.611 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: 4, replica: 1 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -236.844630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.844630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.844630 (E_RNA) where: Base-Base interactions energy: -169.644 where: short stacking energy: -69.145 Base-Backbone interact. energy: -0.055 local terms energy: -67.145539 where: bonds (distance) C4'-P energy: -12.394 bonds (distance) P-C4' energy: -13.099 flat angles C4'-P-C4' energy: -14.791 flat angles P-C4'-P energy: -9.080 tors. eta vs tors. theta energy: -17.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -247.491242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.491242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.491242 (E_RNA) where: Base-Base interactions energy: -180.608 where: short stacking energy: -68.623 Base-Backbone interact. energy: -0.247 local terms energy: -66.636393 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -13.640 flat angles P-C4'-P energy: -6.945 tors. eta vs tors. theta energy: -14.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -248.564970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.564970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.564970 (E_RNA) where: Base-Base interactions energy: -183.160 where: short stacking energy: -79.038 Base-Backbone interact. energy: -0.186 local terms energy: -65.218596 where: bonds (distance) C4'-P energy: -11.885 bonds (distance) P-C4' energy: -12.179 flat angles C4'-P-C4' energy: -12.203 flat angles P-C4'-P energy: -6.066 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: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -240.013660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.013660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.013660 (E_RNA) where: Base-Base interactions energy: -164.489 where: short stacking energy: -61.669 Base-Backbone interact. energy: -0.081 local terms energy: -75.444299 where: bonds (distance) C4'-P energy: -12.173 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -17.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -227.710606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.710606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.710606 (E_RNA) where: Base-Base interactions energy: -162.033 where: short stacking energy: -65.910 Base-Backbone interact. energy: -0.897 local terms energy: -64.779987 where: bonds (distance) C4'-P energy: -13.543 bonds (distance) P-C4' energy: -15.655 flat angles C4'-P-C4' energy: -7.849 flat angles P-C4'-P energy: -8.705 tors. eta vs tors. theta energy: -19.027 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: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -236.715816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.715816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.715816 (E_RNA) where: Base-Base interactions energy: -164.591 where: short stacking energy: -65.567 Base-Backbone interact. energy: -0.150 local terms energy: -71.974653 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -13.683 flat angles C4'-P-C4' energy: -11.853 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -20.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -73.355352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.355352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.355352 (E_RNA) where: Base-Base interactions energy: -33.342 where: short stacking energy: -26.324 Base-Backbone interact. energy: 5.217 local terms energy: -45.229769 where: bonds (distance) C4'-P energy: -11.337 bonds (distance) P-C4' energy: -13.720 flat angles C4'-P-C4' energy: -11.191 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: 1.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -259.451473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.451473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.451473 (E_RNA) where: Base-Base interactions energy: -187.729 where: short stacking energy: -68.501 Base-Backbone interact. energy: -0.091 local terms energy: -71.631174 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -14.701 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -6.389 tors. eta vs tors. theta energy: -17.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -264.092856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.092856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.092856 (E_RNA) where: Base-Base interactions energy: -185.268 where: short stacking energy: -78.074 Base-Backbone interact. energy: -0.107 local terms energy: -78.717401 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -15.722 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -19.244 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: 1 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -250.350287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.350287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.350287 (E_RNA) where: Base-Base interactions energy: -177.169 where: short stacking energy: -70.913 Base-Backbone interact. energy: -0.030 local terms energy: -73.151824 where: bonds (distance) C4'-P energy: -11.399 bonds (distance) P-C4' energy: -13.750 flat angles C4'-P-C4' energy: -16.335 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -19.104 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: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -251.872134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.872134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.872134 (E_RNA) where: Base-Base interactions energy: -183.825 where: short stacking energy: -68.492 Base-Backbone interact. energy: -0.246 local terms energy: -67.801270 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -13.012 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -12.733 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: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -252.068461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.068461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.068461 (E_RNA) where: Base-Base interactions energy: -192.749 where: short stacking energy: -68.824 Base-Backbone interact. energy: -0.023 local terms energy: -59.297163 where: bonds (distance) C4'-P energy: -13.523 bonds (distance) P-C4' energy: -10.495 flat angles C4'-P-C4' energy: -14.405 flat angles P-C4'-P energy: -4.906 tors. eta vs tors. theta energy: -15.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -244.219609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.219609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.219609 (E_RNA) where: Base-Base interactions energy: -172.896 where: short stacking energy: -67.090 Base-Backbone interact. energy: -0.400 local terms energy: -70.923132 where: bonds (distance) C4'-P energy: -13.759 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -8.922 tors. eta vs tors. theta energy: -19.859 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: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -235.573046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.573046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.573046 (E_RNA) where: Base-Base interactions energy: -169.014 where: short stacking energy: -66.196 Base-Backbone interact. energy: -0.114 local terms energy: -66.445331 where: bonds (distance) C4'-P energy: -10.670 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -14.535 flat angles P-C4'-P energy: -6.476 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: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -200.556574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.556574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.556574 (E_RNA) where: Base-Base interactions energy: -139.823 where: short stacking energy: -54.309 Base-Backbone interact. energy: 3.010 local terms energy: -63.743631 where: bonds (distance) C4'-P energy: -13.448 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -10.710 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -11.963 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: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -241.285449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.285449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.285449 (E_RNA) where: Base-Base interactions energy: -162.607 where: short stacking energy: -71.426 Base-Backbone interact. energy: -0.104 local terms energy: -78.574403 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -14.234 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -17.385 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: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -84.774093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.774093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.774093 (E_RNA) where: Base-Base interactions energy: -38.446 where: short stacking energy: -31.995 Base-Backbone interact. energy: -0.634 local terms energy: -45.693502 where: bonds (distance) C4'-P energy: -12.827 bonds (distance) P-C4' energy: -15.476 flat angles C4'-P-C4' energy: -11.921 flat angles P-C4'-P energy: -1.253 tors. eta vs tors. theta energy: -4.215 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: 1, replica: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -268.536765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.536765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.536765 (E_RNA) where: Base-Base interactions energy: -202.021 where: short stacking energy: -69.929 Base-Backbone interact. energy: -0.163 local terms energy: -66.351938 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -14.545 flat angles C4'-P-C4' energy: -14.397 flat angles P-C4'-P energy: -5.866 tors. eta vs tors. theta energy: -17.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -257.648287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.648287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.648287 (E_RNA) where: Base-Base interactions energy: -176.207 where: short stacking energy: -67.466 Base-Backbone interact. energy: -0.024 local terms energy: -81.417376 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -15.216 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -6.945 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: 385 Temperature: 1.000000 Total energy: -254.514553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.514553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.514553 (E_RNA) where: Base-Base interactions energy: -181.750 where: short stacking energy: -79.480 Base-Backbone interact. energy: -0.024 local terms energy: -72.740927 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -12.059 flat angles C4'-P-C4' energy: -16.770 flat angles P-C4'-P energy: -9.865 tors. eta vs tors. theta energy: -18.938 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: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -247.505246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.505246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.505246 (E_RNA) where: Base-Base interactions energy: -176.064 where: short stacking energy: -59.899 Base-Backbone interact. energy: -0.238 local terms energy: -71.203635 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -15.302 flat angles C4'-P-C4' energy: -16.462 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -13.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -247.107322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.107322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.107322 (E_RNA) where: Base-Base interactions energy: -174.910 where: short stacking energy: -74.555 Base-Backbone interact. energy: -0.035 local terms energy: -72.162783 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -13.850 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -11.684 tors. eta vs tors. theta energy: -18.561 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: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -244.125459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.125459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.125459 (E_RNA) where: Base-Base interactions energy: -170.560 where: short stacking energy: -67.653 Base-Backbone interact. energy: -0.304 local terms energy: -73.260855 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -8.339 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: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -243.561856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.561856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.561856 (E_RNA) where: Base-Base interactions energy: -171.865 where: short stacking energy: -74.358 Base-Backbone interact. energy: -0.002 local terms energy: -71.694414 where: bonds (distance) C4'-P energy: -14.259 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -13.274 flat angles P-C4'-P energy: -9.798 tors. eta vs tors. theta energy: -20.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -229.864291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.864291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.864291 (E_RNA) where: Base-Base interactions energy: -166.292 where: short stacking energy: -60.289 Base-Backbone interact. energy: -0.151 local terms energy: -63.420704 where: bonds (distance) C4'-P energy: -12.192 bonds (distance) P-C4' energy: -13.896 flat angles C4'-P-C4' energy: -10.948 flat angles P-C4'-P energy: -13.173 tors. eta vs tors. theta energy: -13.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -231.253360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.253360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.253360 (E_RNA) where: Base-Base interactions energy: -162.411 where: short stacking energy: -63.859 Base-Backbone interact. energy: -0.313 local terms energy: -68.529011 where: bonds (distance) C4'-P energy: -11.598 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -13.479 flat angles P-C4'-P energy: -8.863 tors. eta vs tors. theta energy: -18.662 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: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -82.493980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.493980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.493980 (E_RNA) where: Base-Base interactions energy: -45.284 where: short stacking energy: -45.284 Base-Backbone interact. energy: -0.014 local terms energy: -37.195478 where: bonds (distance) C4'-P energy: -6.977 bonds (distance) P-C4' energy: -13.390 flat angles C4'-P-C4' energy: -8.460 flat angles P-C4'-P energy: -0.280 tors. eta vs tors. theta energy: -8.088 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: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -267.511923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.511923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.511923 (E_RNA) where: Base-Base interactions energy: -194.283 where: short stacking energy: -70.347 Base-Backbone interact. energy: -0.156 local terms energy: -73.072517 where: bonds (distance) C4'-P energy: -9.781 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -15.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -261.213788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.213788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.213788 (E_RNA) where: Base-Base interactions energy: -184.910 where: short stacking energy: -77.151 Base-Backbone interact. energy: -0.110 local terms energy: -76.193698 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -13.780 flat angles C4'-P-C4' energy: -15.959 flat angles P-C4'-P energy: -10.377 tors. eta vs tors. theta energy: -19.444 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: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -259.907333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.907333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.907333 (E_RNA) where: Base-Base interactions energy: -178.228 where: short stacking energy: -71.276 Base-Backbone interact. energy: 0.412 local terms energy: -82.091975 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -16.005 flat angles P-C4'-P energy: -10.698 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: 4, replica: 4 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -257.049630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.049630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.049630 (E_RNA) where: Base-Base interactions energy: -187.946 where: short stacking energy: -70.653 Base-Backbone interact. energy: -0.145 local terms energy: -68.958816 where: bonds (distance) C4'-P energy: -13.047 bonds (distance) P-C4' energy: -15.887 flat angles C4'-P-C4' energy: -11.698 flat angles P-C4'-P energy: -11.272 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: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -249.799247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.799247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.799247 (E_RNA) where: Base-Base interactions energy: -168.786 where: short stacking energy: -67.238 Base-Backbone interact. energy: -0.014 local terms energy: -80.999242 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -16.206 flat angles C4'-P-C4' energy: -16.371 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -21.527 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: 386 Temperature: 1.150000 Total energy: -246.981321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.981321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.981321 (E_RNA) where: Base-Base interactions energy: -173.781 where: short stacking energy: -72.734 Base-Backbone interact. energy: -0.012 local terms energy: -73.188551 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -14.934 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -12.651 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: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -240.074291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.074291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.074291 (E_RNA) where: Base-Base interactions energy: -166.550 where: short stacking energy: -62.810 Base-Backbone interact. energy: 0.651 local terms energy: -74.174899 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -15.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -224.461857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.461857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.461857 (E_RNA) where: Base-Base interactions energy: -164.847 where: short stacking energy: -56.105 Base-Backbone interact. energy: -0.383 local terms energy: -59.231768 where: bonds (distance) C4'-P energy: -11.814 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -11.557 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: -11.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -204.121508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.121508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.121508 (E_RNA) where: Base-Base interactions energy: -149.432 where: short stacking energy: -64.120 Base-Backbone interact. energy: -0.574 local terms energy: -54.115610 where: bonds (distance) C4'-P energy: -8.965 bonds (distance) P-C4' energy: -12.470 flat angles C4'-P-C4' energy: -10.944 flat angles P-C4'-P energy: -5.235 tors. eta vs tors. theta energy: -16.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -80.958597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.958597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.958597 (E_RNA) where: Base-Base interactions energy: -24.677 where: short stacking energy: -20.892 Base-Backbone interact. energy: -0.084 local terms energy: -56.197763 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -15.818 flat angles C4'-P-C4' energy: -12.434 flat angles P-C4'-P energy: -8.256 tors. eta vs tors. theta energy: -3.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -258.648757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.648757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.648757 (E_RNA) where: Base-Base interactions energy: -188.905 where: short stacking energy: -68.722 Base-Backbone interact. energy: -0.056 local terms energy: -69.687693 where: bonds (distance) C4'-P energy: -15.568 bonds (distance) P-C4' energy: -14.813 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -14.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -262.953628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.953628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.953628 (E_RNA) where: Base-Base interactions energy: -182.135 where: short stacking energy: -69.475 Base-Backbone interact. energy: -0.014 local terms energy: -80.804027 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -13.389 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: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -255.114626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.114626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.114626 (E_RNA) where: Base-Base interactions energy: -182.093 where: short stacking energy: -72.526 Base-Backbone interact. energy: -0.121 local terms energy: -72.899969 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -15.078 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -8.044 tors. eta vs tors. theta energy: -19.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -248.303936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.303936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.303936 (E_RNA) where: Base-Base interactions energy: -171.050 where: short stacking energy: -67.698 Base-Backbone interact. energy: -0.035 local terms energy: -77.218783 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -13.187 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -19.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -248.148322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.148322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.148322 (E_RNA) where: Base-Base interactions energy: -177.176 where: short stacking energy: -65.004 Base-Backbone interact. energy: -0.057 local terms energy: -70.914857 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -15.883 flat angles P-C4'-P energy: -11.242 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: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -248.417629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.417629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.417629 (E_RNA) where: Base-Base interactions energy: -170.720 where: short stacking energy: -70.359 Base-Backbone interact. energy: -0.127 local terms energy: -77.570785 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -17.789 flat angles C4'-P-C4' energy: -14.891 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -20.460 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: 7, replica: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -231.565897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.565897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.565897 (E_RNA) where: Base-Base interactions energy: -162.410 where: short stacking energy: -66.879 Base-Backbone interact. energy: -0.508 local terms energy: -68.648006 where: bonds (distance) C4'-P energy: -12.376 bonds (distance) P-C4' energy: -7.964 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -19.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -211.615214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.615214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.615214 (E_RNA) where: Base-Base interactions energy: -155.033 where: short stacking energy: -63.403 Base-Backbone interact. energy: -0.009 local terms energy: -56.572935 where: bonds (distance) C4'-P energy: -8.716 bonds (distance) P-C4' energy: -8.847 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -8.313 tors. eta vs tors. theta energy: -14.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -228.243661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.243661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.243661 (E_RNA) where: Base-Base interactions energy: -165.856 where: short stacking energy: -71.828 Base-Backbone interact. energy: -0.000 local terms energy: -62.387317 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -9.471 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -1.923 tors. eta vs tors. theta energy: -21.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -101.295261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.295261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.295261 (E_RNA) where: Base-Base interactions energy: -48.441 where: short stacking energy: -23.601 Base-Backbone interact. energy: -0.400 local terms energy: -52.454394 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -11.145 flat angles P-C4'-P energy: -8.763 tors. eta vs tors. theta energy: -0.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -265.588381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.588381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.588381 (E_RNA) where: Base-Base interactions energy: -187.923 where: short stacking energy: -75.568 Base-Backbone interact. energy: -0.180 local terms energy: -77.485817 where: bonds (distance) C4'-P energy: -15.660 bonds (distance) P-C4' energy: -12.784 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -21.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -258.988288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.988288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.988288 (E_RNA) where: Base-Base interactions energy: -186.998 where: short stacking energy: -70.972 Base-Backbone interact. energy: -0.009 local terms energy: -71.980875 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -13.272 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -17.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -256.775200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.775200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.775200 (E_RNA) where: Base-Base interactions energy: -179.835 where: short stacking energy: -72.835 Base-Backbone interact. energy: -0.051 local terms energy: -76.889375 where: bonds (distance) C4'-P energy: -12.052 bonds (distance) P-C4' energy: -13.651 flat angles C4'-P-C4' energy: -16.934 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -21.588 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: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -249.200797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.200797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.200797 (E_RNA) where: Base-Base interactions energy: -171.529 where: short stacking energy: -74.581 Base-Backbone interact. energy: -0.003 local terms energy: -77.668847 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -14.955 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -8.089 tors. eta vs tors. theta energy: -21.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -243.420420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.420420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.420420 (E_RNA) where: Base-Base interactions energy: -169.324 where: short stacking energy: -71.838 Base-Backbone interact. energy: -0.008 local terms energy: -74.088347 where: bonds (distance) C4'-P energy: -9.752 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -8.734 tors. eta vs tors. theta energy: -21.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -241.400165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.400165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.400165 (E_RNA) where: Base-Base interactions energy: -169.439 where: short stacking energy: -66.995 Base-Backbone interact. energy: -0.451 local terms energy: -71.510643 where: bonds (distance) C4'-P energy: -9.888 bonds (distance) P-C4' energy: -13.100 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -21.651 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: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -227.554527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.554527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.554527 (E_RNA) where: Base-Base interactions energy: -164.677 where: short stacking energy: -56.773 Base-Backbone interact. energy: -0.153 local terms energy: -62.724106 where: bonds (distance) C4'-P energy: -12.201 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -11.650 flat angles P-C4'-P energy: -3.730 tors. eta vs tors. theta energy: -18.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -237.609565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.609565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.609565 (E_RNA) where: Base-Base interactions energy: -169.940 where: short stacking energy: -72.636 Base-Backbone interact. energy: -0.025 local terms energy: -67.644583 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -14.656 flat angles C4'-P-C4' energy: -12.180 flat angles P-C4'-P energy: -6.056 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: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -230.690333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.690333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.690333 (E_RNA) where: Base-Base interactions energy: -167.724 where: short stacking energy: -58.793 Base-Backbone interact. energy: -0.089 local terms energy: -62.877202 where: bonds (distance) C4'-P energy: -10.117 bonds (distance) P-C4' energy: -13.353 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -12.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -74.860630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.860630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.860630 (E_RNA) where: Base-Base interactions energy: -24.870 where: short stacking energy: -17.341 Base-Backbone interact. energy: 1.179 local terms energy: -51.170137 where: bonds (distance) C4'-P energy: -12.732 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -8.601 flat angles P-C4'-P energy: -9.614 tors. eta vs tors. theta energy: -3.863 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: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -264.041818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.041818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.041818 (E_RNA) where: Base-Base interactions energy: -183.000 where: short stacking energy: -73.376 Base-Backbone interact. energy: -0.065 local terms energy: -80.976888 where: bonds (distance) C4'-P energy: -15.932 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -18.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -257.735254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.735254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.735254 (E_RNA) where: Base-Base interactions energy: -181.760 where: short stacking energy: -71.338 Base-Backbone interact. energy: -0.100 local terms energy: -75.875657 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -18.246 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: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -251.433708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.433708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.433708 (E_RNA) where: Base-Base interactions energy: -177.276 where: short stacking energy: -71.095 Base-Backbone interact. energy: -0.757 local terms energy: -73.401078 where: bonds (distance) C4'-P energy: -11.459 bonds (distance) P-C4' energy: -15.859 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -9.417 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: 4, replica: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -247.426134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.426134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.426134 (E_RNA) where: Base-Base interactions energy: -171.135 where: short stacking energy: -76.891 Base-Backbone interact. energy: 0.332 local terms energy: -76.623306 where: bonds (distance) C4'-P energy: -15.650 bonds (distance) P-C4' energy: -9.498 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -21.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -251.240814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.240814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.240814 (E_RNA) where: Base-Base interactions energy: -177.595 where: short stacking energy: -66.990 Base-Backbone interact. energy: -0.038 local terms energy: -73.608467 where: bonds (distance) C4'-P energy: -14.174 bonds (distance) P-C4' energy: -13.639 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -9.506 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: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -248.246434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.246434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.246434 (E_RNA) where: Base-Base interactions energy: -179.001 where: short stacking energy: -73.004 Base-Backbone interact. energy: -0.289 local terms energy: -68.956171 where: bonds (distance) C4'-P energy: -10.340 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -7.502 tors. eta vs tors. theta energy: -20.343 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: 4 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -226.057885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.057885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.057885 (E_RNA) where: Base-Base interactions energy: -163.138 where: short stacking energy: -60.925 Base-Backbone interact. energy: -0.034 local terms energy: -62.885055 where: bonds (distance) C4'-P energy: -13.261 bonds (distance) P-C4' energy: -7.860 flat angles C4'-P-C4' energy: -12.806 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -15.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -219.729238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.729238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.729238 (E_RNA) where: Base-Base interactions energy: -163.421 where: short stacking energy: -54.173 Base-Backbone interact. energy: 0.123 local terms energy: -56.430687 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -11.346 flat angles C4'-P-C4' energy: -9.935 flat angles P-C4'-P energy: -7.275 tors. eta vs tors. theta energy: -12.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -229.975765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.975765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.975765 (E_RNA) where: Base-Base interactions energy: -163.882 where: short stacking energy: -63.304 Base-Backbone interact. energy: -0.041 local terms energy: -66.052747 where: bonds (distance) C4'-P energy: -12.186 bonds (distance) P-C4' energy: -15.183 flat angles C4'-P-C4' energy: -11.844 flat angles P-C4'-P energy: -8.534 tors. eta vs tors. theta energy: -18.305 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: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -76.945584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.945584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.945584 (E_RNA) where: Base-Base interactions energy: -32.540 where: short stacking energy: -19.860 Base-Backbone interact. energy: -0.211 local terms energy: -44.194751 where: bonds (distance) C4'-P energy: -11.499 bonds (distance) P-C4' energy: -12.367 flat angles C4'-P-C4' energy: -14.718 flat angles P-C4'-P energy: -6.625 tors. eta vs tors. theta energy: 1.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -261.294460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.294460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.294460 (E_RNA) where: Base-Base interactions energy: -186.116 where: short stacking energy: -76.829 Base-Backbone interact. energy: -0.019 local terms energy: -75.159755 where: bonds (distance) C4'-P energy: -8.898 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -20.853 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: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -263.586564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.586564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.586564 (E_RNA) where: Base-Base interactions energy: -184.476 where: short stacking energy: -75.153 Base-Backbone interact. energy: -0.006 local terms energy: -79.104438 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -10.337 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: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -251.729754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.729754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.729754 (E_RNA) where: Base-Base interactions energy: -181.966 where: short stacking energy: -67.643 Base-Backbone interact. energy: -0.119 local terms energy: -69.644232 where: bonds (distance) C4'-P energy: -13.418 bonds (distance) P-C4' energy: -15.576 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -17.135 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: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -256.259575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.259575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.259575 (E_RNA) where: Base-Base interactions energy: -180.579 where: short stacking energy: -73.492 Base-Backbone interact. energy: -0.016 local terms energy: -75.664638 where: bonds (distance) C4'-P energy: -11.731 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -13.541 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -18.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -253.356160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.356160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.356160 (E_RNA) where: Base-Base interactions energy: -178.486 where: short stacking energy: -75.839 Base-Backbone interact. energy: -0.001 local terms energy: -74.869264 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -14.401 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -18.872 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: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -244.041012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.041012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.041012 (E_RNA) where: Base-Base interactions energy: -173.450 where: short stacking energy: -68.884 Base-Backbone interact. energy: -0.004 local terms energy: -70.587315 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -10.358 flat angles C4'-P-C4' energy: -12.357 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -20.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -231.597653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.597653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.597653 (E_RNA) where: Base-Base interactions energy: -167.326 where: short stacking energy: -57.242 Base-Backbone interact. energy: -0.113 local terms energy: -64.158027 where: bonds (distance) C4'-P energy: -12.340 bonds (distance) P-C4' energy: -11.982 flat angles C4'-P-C4' energy: -13.146 flat angles P-C4'-P energy: -8.406 tors. eta vs tors. theta energy: -18.284 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: 4 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -231.927181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.927181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.927181 (E_RNA) where: Base-Base interactions energy: -171.622 where: short stacking energy: -61.168 Base-Backbone interact. energy: -0.181 local terms energy: -60.124783 where: bonds (distance) C4'-P energy: -14.284 bonds (distance) P-C4' energy: -12.370 flat angles C4'-P-C4' energy: -14.064 flat angles P-C4'-P energy: -5.147 tors. eta vs tors. theta energy: -14.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -220.067375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.067375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.067375 (E_RNA) where: Base-Base interactions energy: -157.445 where: short stacking energy: -67.668 Base-Backbone interact. energy: -0.006 local terms energy: -62.617185 where: bonds (distance) C4'-P energy: -7.040 bonds (distance) P-C4' energy: -10.186 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -19.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -86.020517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.020517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.020517 (E_RNA) where: Base-Base interactions energy: -37.327 where: short stacking energy: -26.140 Base-Backbone interact. energy: 0.090 local terms energy: -48.783825 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -12.346 flat angles P-C4'-P energy: -7.380 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: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -266.431475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.431475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.431475 (E_RNA) where: Base-Base interactions energy: -181.778 where: short stacking energy: -76.863 Base-Backbone interact. energy: -0.000 local terms energy: -84.653467 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -16.484 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -23.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -260.358807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.358807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.358807 (E_RNA) where: Base-Base interactions energy: -198.255 where: short stacking energy: -71.255 Base-Backbone interact. energy: -0.141 local terms energy: -61.962697 where: bonds (distance) C4'-P energy: -10.608 bonds (distance) P-C4' energy: -9.551 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -8.663 tors. eta vs tors. theta energy: -17.312 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: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -261.969537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.969537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.969537 (E_RNA) where: Base-Base interactions energy: -183.757 where: short stacking energy: -74.552 Base-Backbone interact. energy: -0.175 local terms energy: -78.037412 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -16.653 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -11.279 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: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -254.429611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.429611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.429611 (E_RNA) where: Base-Base interactions energy: -177.278 where: short stacking energy: -70.242 Base-Backbone interact. energy: -0.227 local terms energy: -76.924432 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -19.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -245.165306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.165306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.165306 (E_RNA) where: Base-Base interactions energy: -173.452 where: short stacking energy: -73.091 Base-Backbone interact. energy: -0.008 local terms energy: -71.705015 where: bonds (distance) C4'-P energy: -13.473 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -10.122 flat angles P-C4'-P energy: -13.224 tors. eta vs tors. theta energy: -20.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -246.812745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.812745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.812745 (E_RNA) where: Base-Base interactions energy: -170.020 where: short stacking energy: -74.940 Base-Backbone interact. energy: -0.000 local terms energy: -76.792030 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -12.382 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -11.003 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: 7, replica: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -246.543343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.543343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.543343 (E_RNA) where: Base-Base interactions energy: -176.900 where: short stacking energy: -65.017 Base-Backbone interact. energy: -0.020 local terms energy: -69.623276 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -14.721 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: -16.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -238.325969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.325969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.325969 (E_RNA) where: Base-Base interactions energy: -170.593 where: short stacking energy: -61.015 Base-Backbone interact. energy: -0.385 local terms energy: -67.348207 where: bonds (distance) C4'-P energy: -10.008 bonds (distance) P-C4' energy: -13.354 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -15.922 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: 8 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -198.588295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.588295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.588295 (E_RNA) where: Base-Base interactions energy: -133.664 where: short stacking energy: -55.247 Base-Backbone interact. energy: 0.522 local terms energy: -65.445862 where: bonds (distance) C4'-P energy: -13.640 bonds (distance) P-C4' energy: -11.826 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -16.007 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: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -78.688218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.688218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.688218 (E_RNA) where: Base-Base interactions energy: -33.841 where: short stacking energy: -22.255 Base-Backbone interact. energy: -0.169 local terms energy: -44.678240 where: bonds (distance) C4'-P energy: -15.679 bonds (distance) P-C4' energy: -12.165 flat angles C4'-P-C4' energy: -10.823 flat angles P-C4'-P energy: -5.895 tors. eta vs tors. theta energy: -0.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -256.778921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.778921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.778921 (E_RNA) where: Base-Base interactions energy: -190.920 where: short stacking energy: -69.185 Base-Backbone interact. energy: -0.418 local terms energy: -65.441112 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -11.011 flat angles C4'-P-C4' energy: -13.787 flat angles P-C4'-P energy: -11.618 tors. eta vs tors. theta energy: -13.031 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: 1 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -260.123031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.123031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.123031 (E_RNA) where: Base-Base interactions energy: -187.586 where: short stacking energy: -70.870 Base-Backbone interact. energy: -0.074 local terms energy: -72.462393 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -12.697 flat angles P-C4'-P energy: -8.065 tors. eta vs tors. theta energy: -22.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -258.360352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.360352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.360352 (E_RNA) where: Base-Base interactions energy: -183.345 where: short stacking energy: -71.726 Base-Backbone interact. energy: -0.422 local terms energy: -74.593173 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -12.676 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -19.819 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: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -254.727652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.727652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.727652 (E_RNA) where: Base-Base interactions energy: -178.441 where: short stacking energy: -66.702 Base-Backbone interact. energy: -0.344 local terms energy: -75.942038 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -15.089 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -16.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -240.347042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.347042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.347042 (E_RNA) where: Base-Base interactions energy: -167.795 where: short stacking energy: -69.723 Base-Backbone interact. energy: -0.005 local terms energy: -72.547302 where: bonds (distance) C4'-P energy: -15.153 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -17.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -238.788062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.788062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.788062 (E_RNA) where: Base-Base interactions energy: -171.160 where: short stacking energy: -71.302 Base-Backbone interact. energy: -0.006 local terms energy: -67.622179 where: bonds (distance) C4'-P energy: -12.695 bonds (distance) P-C4' energy: -11.115 flat angles C4'-P-C4' energy: -15.537 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -16.182 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: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -238.288831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.288831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.288831 (E_RNA) where: Base-Base interactions energy: -169.335 where: short stacking energy: -66.676 Base-Backbone interact. energy: -0.159 local terms energy: -68.794923 where: bonds (distance) C4'-P energy: -12.319 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -13.370 flat angles P-C4'-P energy: -10.212 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: 8, replica: 4 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -220.001428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.001428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.001428 (E_RNA) where: Base-Base interactions energy: -161.372 where: short stacking energy: -59.958 Base-Backbone interact. energy: -0.040 local terms energy: -58.588963 where: bonds (distance) C4'-P energy: -12.737 bonds (distance) P-C4' energy: -15.032 flat angles C4'-P-C4' energy: -11.262 flat angles P-C4'-P energy: -7.347 tors. eta vs tors. theta energy: -12.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -216.502737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.502737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.502737 (E_RNA) where: Base-Base interactions energy: -156.312 where: short stacking energy: -59.440 Base-Backbone interact. energy: -0.050 local terms energy: -60.141067 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -11.484 flat angles C4'-P-C4' energy: -12.363 flat angles P-C4'-P energy: -7.648 tors. eta vs tors. theta energy: -13.857 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: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -79.244688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.244688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.244688 (E_RNA) where: Base-Base interactions energy: -29.823 where: short stacking energy: -21.395 Base-Backbone interact. energy: -0.127 local terms energy: -49.294770 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -14.837 flat angles C4'-P-C4' energy: -10.223 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: 3.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -262.535851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.535851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.535851 (E_RNA) where: Base-Base interactions energy: -186.657 where: short stacking energy: -68.026 Base-Backbone interact. energy: -0.706 local terms energy: -75.173298 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -13.843 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -18.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -259.271571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.271571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.271571 (E_RNA) where: Base-Base interactions energy: -188.340 where: short stacking energy: -65.412 Base-Backbone interact. energy: -0.127 local terms energy: -70.804386 where: bonds (distance) C4'-P energy: -11.738 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -15.265 flat angles P-C4'-P energy: -8.337 tors. eta vs tors. theta energy: -17.960 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: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -251.665110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.665110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.665110 (E_RNA) where: Base-Base interactions energy: -175.824 where: short stacking energy: -75.868 Base-Backbone interact. energy: -0.005 local terms energy: -75.836603 where: bonds (distance) C4'-P energy: -13.607 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -13.710 flat angles P-C4'-P energy: -11.089 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: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -248.045136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.045136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.045136 (E_RNA) where: Base-Base interactions energy: -168.590 where: short stacking energy: -65.542 Base-Backbone interact. energy: -0.098 local terms energy: -79.357217 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -17.168 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -20.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -251.469894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.469894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.469894 (E_RNA) where: Base-Base interactions energy: -175.352 where: short stacking energy: -71.060 Base-Backbone interact. energy: -0.043 local terms energy: -76.074455 where: bonds (distance) C4'-P energy: -15.399 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -18.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -244.058726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.058726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.058726 (E_RNA) where: Base-Base interactions energy: -175.331 where: short stacking energy: -67.648 Base-Backbone interact. energy: 0.138 local terms energy: -68.866433 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -14.433 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -5.801 tors. eta vs tors. theta energy: -18.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -208.518699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.518699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.518699 (E_RNA) where: Base-Base interactions energy: -139.251 where: short stacking energy: -63.894 Base-Backbone interact. energy: -0.088 local terms energy: -69.179720 where: bonds (distance) C4'-P energy: -11.164 bonds (distance) P-C4' energy: -14.214 flat angles C4'-P-C4' energy: -16.643 flat angles P-C4'-P energy: -6.912 tors. eta vs tors. theta energy: -20.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -218.592268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.592268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.592268 (E_RNA) where: Base-Base interactions energy: -156.810 where: short stacking energy: -53.769 Base-Backbone interact. energy: -0.307 local terms energy: -61.475226 where: bonds (distance) C4'-P energy: -14.927 bonds (distance) P-C4' energy: -10.142 flat angles C4'-P-C4' energy: -13.602 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -10.625 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: 4 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -212.988595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.988595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.988595 (E_RNA) where: Base-Base interactions energy: -149.574 where: short stacking energy: -64.333 Base-Backbone interact. energy: -0.103 local terms energy: -63.310767 where: bonds (distance) C4'-P energy: -10.235 bonds (distance) P-C4' energy: -15.581 flat angles C4'-P-C4' energy: -13.029 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: -15.723 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: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -76.608202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.608202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.608202 (E_RNA) where: Base-Base interactions energy: -29.497 where: short stacking energy: -27.683 Base-Backbone interact. energy: -0.291 local terms energy: -46.820897 where: bonds (distance) C4'-P energy: -14.279 bonds (distance) P-C4' energy: -11.887 flat angles C4'-P-C4' energy: -9.213 flat angles P-C4'-P energy: -7.810 tors. eta vs tors. theta energy: -3.631 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: 5 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -263.487829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.487829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.487829 (E_RNA) where: Base-Base interactions energy: -190.068 where: short stacking energy: -68.423 Base-Backbone interact. energy: -0.098 local terms energy: -73.321360 where: bonds (distance) C4'-P energy: -14.921 bonds (distance) P-C4' energy: -15.787 flat angles C4'-P-C4' energy: -17.345 flat angles P-C4'-P energy: -10.510 tors. eta vs tors. theta energy: -14.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -262.041945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.041945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.041945 (E_RNA) where: Base-Base interactions energy: -181.646 where: short stacking energy: -74.770 Base-Backbone interact. energy: -0.173 local terms energy: -80.222875 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -12.098 tors. eta vs tors. theta energy: -20.161 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: 1 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -258.319014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.319014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.319014 (E_RNA) where: Base-Base interactions energy: -178.381 where: short stacking energy: -74.393 Base-Backbone interact. energy: 0.208 local terms energy: -80.145859 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -16.927 flat angles C4'-P-C4' energy: -17.082 flat angles P-C4'-P energy: -10.823 tors. eta vs tors. theta energy: -21.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -255.833585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.833585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.833585 (E_RNA) where: Base-Base interactions energy: -182.862 where: short stacking energy: -73.584 Base-Backbone interact. energy: -0.010 local terms energy: -72.960995 where: bonds (distance) C4'-P energy: -14.789 bonds (distance) P-C4' energy: -11.800 flat angles C4'-P-C4' energy: -15.766 flat angles P-C4'-P energy: -10.869 tors. eta vs tors. theta energy: -19.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -251.160761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.160761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.160761 (E_RNA) where: Base-Base interactions energy: -177.605 where: short stacking energy: -70.523 Base-Backbone interact. energy: -0.002 local terms energy: -73.553940 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -14.107 flat angles P-C4'-P energy: -7.841 tors. eta vs tors. theta energy: -22.952 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: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -246.913434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.913434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.913434 (E_RNA) where: Base-Base interactions energy: -178.267 where: short stacking energy: -73.163 Base-Backbone interact. energy: 0.410 local terms energy: -69.057089 where: bonds (distance) C4'-P energy: -7.222 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -12.493 tors. eta vs tors. theta energy: -18.334 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: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -208.759322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.759322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.759322 (E_RNA) where: Base-Base interactions energy: -143.133 where: short stacking energy: -56.000 Base-Backbone interact. energy: -0.167 local terms energy: -65.458739 where: bonds (distance) C4'-P energy: -13.199 bonds (distance) P-C4' energy: -14.832 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -8.168 tors. eta vs tors. theta energy: -13.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -206.371560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.371560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.371560 (E_RNA) where: Base-Base interactions energy: -141.211 where: short stacking energy: -54.862 Base-Backbone interact. energy: 1.200 local terms energy: -66.361029 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -12.996 flat angles C4'-P-C4' energy: -16.283 flat angles P-C4'-P energy: -11.004 tors. eta vs tors. theta energy: -9.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -209.300726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.300726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.300726 (E_RNA) where: Base-Base interactions energy: -144.546 where: short stacking energy: -60.587 Base-Backbone interact. energy: -0.029 local terms energy: -64.726024 where: bonds (distance) C4'-P energy: -11.181 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -4.719 tors. eta vs tors. theta energy: -16.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -79.918091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.918091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.918091 (E_RNA) where: Base-Base interactions energy: -40.629 where: short stacking energy: -28.331 Base-Backbone interact. energy: 0.390 local terms energy: -39.679141 where: bonds (distance) C4'-P energy: -5.922 bonds (distance) P-C4' energy: -11.418 flat angles C4'-P-C4' energy: -12.702 flat angles P-C4'-P energy: -4.201 tors. eta vs tors. theta energy: -5.436 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: 5 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -264.109676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.109676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.109676 (E_RNA) where: Base-Base interactions energy: -184.431 where: short stacking energy: -69.613 Base-Backbone interact. energy: -0.156 local terms energy: -79.522573 where: bonds (distance) C4'-P energy: -16.723 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -15.967 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -18.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -254.562084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.562084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.562084 (E_RNA) where: Base-Base interactions energy: -180.587 where: short stacking energy: -77.167 Base-Backbone interact. energy: -0.087 local terms energy: -73.888476 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -14.426 flat angles C4'-P-C4' energy: -14.349 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -19.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -259.879901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.879901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.879901 (E_RNA) where: Base-Base interactions energy: -184.132 where: short stacking energy: -73.340 Base-Backbone interact. energy: -0.704 local terms energy: -75.044745 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -19.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -244.908593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.908593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.908593 (E_RNA) where: Base-Base interactions energy: -172.005 where: short stacking energy: -70.637 Base-Backbone interact. energy: -0.155 local terms energy: -72.748728 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -14.460 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -18.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -260.181809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.181809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.181809 (E_RNA) where: Base-Base interactions energy: -187.114 where: short stacking energy: -75.855 Base-Backbone interact. energy: -0.006 local terms energy: -73.061905 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -13.890 flat angles C4'-P-C4' energy: -13.510 flat angles P-C4'-P energy: -10.635 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: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -232.407574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.407574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.407574 (E_RNA) where: Base-Base interactions energy: -170.692 where: short stacking energy: -63.464 Base-Backbone interact. energy: -0.058 local terms energy: -61.657706 where: bonds (distance) C4'-P energy: -12.832 bonds (distance) P-C4' energy: -8.629 flat angles C4'-P-C4' energy: -16.000 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -13.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -236.208235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.208235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.208235 (E_RNA) where: Base-Base interactions energy: -169.802 where: short stacking energy: -69.467 Base-Backbone interact. energy: -0.018 local terms energy: -66.388838 where: bonds (distance) C4'-P energy: -11.759 bonds (distance) P-C4' energy: -12.625 flat angles C4'-P-C4' energy: -11.754 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -18.082 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: 4 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -238.742603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.742603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.742603 (E_RNA) where: Base-Base interactions energy: -171.694 where: short stacking energy: -66.588 Base-Backbone interact. energy: -0.101 local terms energy: -66.947762 where: bonds (distance) C4'-P energy: -13.688 bonds (distance) P-C4' energy: -13.409 flat angles C4'-P-C4' energy: -13.838 flat angles P-C4'-P energy: -8.953 tors. eta vs tors. theta energy: -17.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -218.345879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.345879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.345879 (E_RNA) where: Base-Base interactions energy: -151.182 where: short stacking energy: -64.431 Base-Backbone interact. energy: -0.888 local terms energy: -66.275640 where: bonds (distance) C4'-P energy: -9.503 bonds (distance) P-C4' energy: -14.670 flat angles C4'-P-C4' energy: -14.379 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: -16.363 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: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -80.768665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.768665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.768665 (E_RNA) where: Base-Base interactions energy: -35.580 where: short stacking energy: -33.850 Base-Backbone interact. energy: -0.176 local terms energy: -45.012819 where: bonds (distance) C4'-P energy: -4.274 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -10.978 flat angles P-C4'-P energy: -11.243 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: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -258.387853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.387853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.387853 (E_RNA) where: Base-Base interactions energy: -178.887 where: short stacking energy: -75.662 Base-Backbone interact. energy: -0.027 local terms energy: -79.473753 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -14.501 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -21.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -251.906402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.906402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.906402 (E_RNA) where: Base-Base interactions energy: -185.082 where: short stacking energy: -68.558 Base-Backbone interact. energy: -0.262 local terms energy: -66.562647 where: bonds (distance) C4'-P energy: -14.111 bonds (distance) P-C4' energy: -14.253 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: -13.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -254.549778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.549778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.549778 (E_RNA) where: Base-Base interactions energy: -181.075 where: short stacking energy: -72.104 Base-Backbone interact. energy: -0.162 local terms energy: -73.313631 where: bonds (distance) C4'-P energy: -15.473 bonds (distance) P-C4' energy: -13.327 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -18.655 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: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -254.025874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.025874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.025874 (E_RNA) where: Base-Base interactions energy: -177.279 where: short stacking energy: -69.922 Base-Backbone interact. energy: 1.251 local terms energy: -77.998835 where: bonds (distance) C4'-P energy: -14.844 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -20.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -250.567700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.567700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.567700 (E_RNA) where: Base-Base interactions energy: -183.086 where: short stacking energy: -64.481 Base-Backbone interact. energy: -0.216 local terms energy: -67.265647 where: bonds (distance) C4'-P energy: -12.782 bonds (distance) P-C4' energy: -16.712 flat angles C4'-P-C4' energy: -15.084 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -12.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -228.990271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.990271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.990271 (E_RNA) where: Base-Base interactions energy: -164.350 where: short stacking energy: -68.052 Base-Backbone interact. energy: -0.091 local terms energy: -64.550057 where: bonds (distance) C4'-P energy: -13.532 bonds (distance) P-C4' energy: -11.658 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -10.479 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: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -255.125358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.125358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.125358 (E_RNA) where: Base-Base interactions energy: -180.907 where: short stacking energy: -74.980 Base-Backbone interact. energy: -0.094 local terms energy: -74.124213 where: bonds (distance) C4'-P energy: -12.961 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -11.652 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: -22.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -235.461361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.461361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.461361 (E_RNA) where: Base-Base interactions energy: -169.780 where: short stacking energy: -70.044 Base-Backbone interact. energy: -0.001 local terms energy: -65.680137 where: bonds (distance) C4'-P energy: -11.192 bonds (distance) P-C4' energy: -7.546 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -21.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -225.689534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.689534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.689534 (E_RNA) where: Base-Base interactions energy: -157.707 where: short stacking energy: -63.737 Base-Backbone interact. energy: -0.074 local terms energy: -67.909312 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -14.106 flat angles C4'-P-C4' energy: -12.163 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -16.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -81.837761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.837761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.837761 (E_RNA) where: Base-Base interactions energy: -30.605 where: short stacking energy: -25.714 Base-Backbone interact. energy: -0.018 local terms energy: -51.214530 where: bonds (distance) C4'-P energy: -13.395 bonds (distance) P-C4' energy: -10.582 flat angles C4'-P-C4' energy: -13.029 flat angles P-C4'-P energy: -5.434 tors. eta vs tors. theta energy: -8.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -258.545818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.545818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.545818 (E_RNA) where: Base-Base interactions energy: -178.984 where: short stacking energy: -79.263 Base-Backbone interact. energy: -0.649 local terms energy: -78.913290 where: bonds (distance) C4'-P energy: -15.712 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -13.358 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -20.131 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: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -261.629698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.629698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.629698 (E_RNA) where: Base-Base interactions energy: -183.749 where: short stacking energy: -78.091 Base-Backbone interact. energy: -0.123 local terms energy: -77.757184 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -14.369 flat angles C4'-P-C4' energy: -15.704 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -22.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -256.537568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.537568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.537568 (E_RNA) where: Base-Base interactions energy: -181.705 where: short stacking energy: -69.030 Base-Backbone interact. energy: -0.161 local terms energy: -74.671845 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -18.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -252.069734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.069734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.069734 (E_RNA) where: Base-Base interactions energy: -179.728 where: short stacking energy: -67.017 Base-Backbone interact. energy: -0.704 local terms energy: -71.638463 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -13.701 flat angles C4'-P-C4' energy: -14.497 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -14.325 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: 6 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -242.483475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.483475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.483475 (E_RNA) where: Base-Base interactions energy: -171.564 where: short stacking energy: -68.448 Base-Backbone interact. energy: -0.143 local terms energy: -70.776969 where: bonds (distance) C4'-P energy: -11.991 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -14.945 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -19.081 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: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -239.877045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.877045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.877045 (E_RNA) where: Base-Base interactions energy: -173.309 where: short stacking energy: -72.971 Base-Backbone interact. energy: -0.025 local terms energy: -66.543153 where: bonds (distance) C4'-P energy: -6.993 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -8.330 tors. eta vs tors. theta energy: -18.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -241.420596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.420596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.420596 (E_RNA) where: Base-Base interactions energy: -166.698 where: short stacking energy: -66.603 Base-Backbone interact. energy: -0.002 local terms energy: -74.720697 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -13.209 flat angles C4'-P-C4' energy: -15.687 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -21.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -237.724175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.724175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.724175 (E_RNA) where: Base-Base interactions energy: -168.346 where: short stacking energy: -67.106 Base-Backbone interact. energy: 0.467 local terms energy: -69.844763 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -16.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -216.250100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.250100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.250100 (E_RNA) where: Base-Base interactions energy: -158.540 where: short stacking energy: -57.648 Base-Backbone interact. energy: -0.344 local terms energy: -57.365671 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -8.915 flat angles C4'-P-C4' energy: -9.685 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -14.755 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: 10, replica: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -80.791791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.791791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.791791 (E_RNA) where: Base-Base interactions energy: -36.717 where: short stacking energy: -23.385 Base-Backbone interact. energy: -0.161 local terms energy: -43.913782 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -12.392 flat angles C4'-P-C4' energy: -11.190 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: 1.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -259.554453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.554453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.554453 (E_RNA) where: Base-Base interactions energy: -177.541 where: short stacking energy: -79.699 Base-Backbone interact. energy: -0.004 local terms energy: -82.010154 where: bonds (distance) C4'-P energy: -16.064 bonds (distance) P-C4' energy: -16.279 flat angles C4'-P-C4' energy: -14.972 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -22.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -265.072849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.072849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.072849 (E_RNA) where: Base-Base interactions energy: -181.835 where: short stacking energy: -72.389 Base-Backbone interact. energy: -0.008 local terms energy: -83.229879 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -9.859 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: 3, replica: 5 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -251.302553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.302553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.302553 (E_RNA) where: Base-Base interactions energy: -177.725 where: short stacking energy: -69.344 Base-Backbone interact. energy: -0.026 local terms energy: -73.551763 where: bonds (distance) C4'-P energy: -11.562 bonds (distance) P-C4' energy: -12.270 flat angles C4'-P-C4' energy: -17.036 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -23.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -251.365308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.365308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.365308 (E_RNA) where: Base-Base interactions energy: -181.425 where: short stacking energy: -65.403 Base-Backbone interact. energy: -0.309 local terms energy: -69.630457 where: bonds (distance) C4'-P energy: -16.404 bonds (distance) P-C4' energy: -9.371 flat angles C4'-P-C4' energy: -16.657 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -14.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -243.299972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.299972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.299972 (E_RNA) where: Base-Base interactions energy: -173.005 where: short stacking energy: -67.023 Base-Backbone interact. energy: 0.151 local terms energy: -70.446156 where: bonds (distance) C4'-P energy: -14.591 bonds (distance) P-C4' energy: -11.008 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -8.966 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: 6, replica: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -251.646857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.646857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.646857 (E_RNA) where: Base-Base interactions energy: -177.224 where: short stacking energy: -75.309 Base-Backbone interact. energy: -0.165 local terms energy: -74.257429 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -12.783 flat angles P-C4'-P energy: -11.577 tors. eta vs tors. theta energy: -20.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -244.621432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.621432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.621432 (E_RNA) where: Base-Base interactions energy: -172.969 where: short stacking energy: -73.772 Base-Backbone interact. energy: -0.054 local terms energy: -71.598402 where: bonds (distance) C4'-P energy: -12.960 bonds (distance) P-C4' energy: -13.773 flat angles C4'-P-C4' energy: -15.081 flat angles P-C4'-P energy: -7.507 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: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -228.625289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.625289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.625289 (E_RNA) where: Base-Base interactions energy: -164.615 where: short stacking energy: -64.135 Base-Backbone interact. energy: -0.617 local terms energy: -63.394008 where: bonds (distance) C4'-P energy: -12.616 bonds (distance) P-C4' energy: -14.884 flat angles C4'-P-C4' energy: -15.166 flat angles P-C4'-P energy: -5.790 tors. eta vs tors. theta energy: -14.938 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: 9, replica: 2 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -229.521622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.521622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.521622 (E_RNA) where: Base-Base interactions energy: -172.447 where: short stacking energy: -61.863 Base-Backbone interact. energy: -0.111 local terms energy: -56.962968 where: bonds (distance) C4'-P energy: -12.326 bonds (distance) P-C4' energy: -12.360 flat angles C4'-P-C4' energy: -12.777 flat angles P-C4'-P energy: -2.867 tors. eta vs tors. theta energy: -16.633 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: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -75.243389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.243389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.243389 (E_RNA) where: Base-Base interactions energy: -25.253 where: short stacking energy: -18.743 Base-Backbone interact. energy: 0.878 local terms energy: -50.869145 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -11.385 flat angles P-C4'-P energy: -7.567 tors. eta vs tors. theta energy: -1.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -266.236309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.236309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.236309 (E_RNA) where: Base-Base interactions energy: -196.170 where: short stacking energy: -67.263 Base-Backbone interact. energy: -0.721 local terms energy: -69.345527 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -11.653 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -14.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -260.000334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.000334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.000334 (E_RNA) where: Base-Base interactions energy: -178.413 where: short stacking energy: -73.751 Base-Backbone interact. energy: -0.079 local terms energy: -81.508540 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -16.555 flat angles P-C4'-P energy: -11.907 tors. eta vs tors. theta energy: -21.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -255.665388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.665388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.665388 (E_RNA) where: Base-Base interactions energy: -176.378 where: short stacking energy: -76.643 Base-Backbone interact. energy: -0.153 local terms energy: -79.134181 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -16.805 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -18.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -260.422070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.422070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.422070 (E_RNA) where: Base-Base interactions energy: -191.676 where: short stacking energy: -75.995 Base-Backbone interact. energy: -0.214 local terms energy: -68.532611 where: bonds (distance) C4'-P energy: -10.700 bonds (distance) P-C4' energy: -11.039 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -9.779 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: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -250.037700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.037700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.037700 (E_RNA) where: Base-Base interactions energy: -171.089 where: short stacking energy: -72.029 Base-Backbone interact. energy: -0.291 local terms energy: -78.657717 where: bonds (distance) C4'-P energy: -13.438 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -16.201 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -20.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -245.869985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.869985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.869985 (E_RNA) where: Base-Base interactions energy: -169.612 where: short stacking energy: -67.175 Base-Backbone interact. energy: -0.047 local terms energy: -76.211446 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -12.837 flat angles C4'-P-C4' energy: -16.677 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -20.340 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: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -237.996551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.996551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.996551 (E_RNA) where: Base-Base interactions energy: -160.372 where: short stacking energy: -66.737 Base-Backbone interact. energy: -0.093 local terms energy: -77.531181 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -15.280 flat angles C4'-P-C4' energy: -15.897 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -17.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -234.088111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.088111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.088111 (E_RNA) where: Base-Base interactions energy: -161.462 where: short stacking energy: -67.705 Base-Backbone interact. energy: -0.019 local terms energy: -72.606967 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -15.625 flat angles P-C4'-P energy: -6.724 tors. eta vs tors. theta energy: -20.316 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: 9, replica: 2 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -236.645931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.645931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.645931 (E_RNA) where: Base-Base interactions energy: -164.561 where: short stacking energy: -67.255 Base-Backbone interact. energy: -0.215 local terms energy: -71.870010 where: bonds (distance) C4'-P energy: -13.363 bonds (distance) P-C4' energy: -13.402 flat angles C4'-P-C4' energy: -15.437 flat angles P-C4'-P energy: -7.147 tors. eta vs tors. theta energy: -22.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -80.755639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.755639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.755639 (E_RNA) where: Base-Base interactions energy: -31.744 where: short stacking energy: -30.894 Base-Backbone interact. energy: -0.236 local terms energy: -48.775215 where: bonds (distance) C4'-P energy: -10.676 bonds (distance) P-C4' energy: -13.390 flat angles C4'-P-C4' energy: -12.333 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -1.445 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: 1, replica: 1 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -266.138045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.138045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.138045 (E_RNA) where: Base-Base interactions energy: -189.809 where: short stacking energy: -76.649 Base-Backbone interact. energy: -0.083 local terms energy: -76.245935 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -14.750 flat angles C4'-P-C4' energy: -16.468 flat angles P-C4'-P energy: -11.390 tors. eta vs tors. theta energy: -20.210 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: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -255.603409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.603409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.603409 (E_RNA) where: Base-Base interactions energy: -188.510 where: short stacking energy: -70.681 Base-Backbone interact. energy: -0.213 local terms energy: -66.881169 where: bonds (distance) C4'-P energy: -14.244 bonds (distance) P-C4' energy: -12.537 flat angles C4'-P-C4' energy: -13.720 flat angles P-C4'-P energy: -6.780 tors. eta vs tors. theta energy: -19.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -256.506084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.506084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.506084 (E_RNA) where: Base-Base interactions energy: -185.393 where: short stacking energy: -75.807 Base-Backbone interact. energy: -0.109 local terms energy: -71.003875 where: bonds (distance) C4'-P energy: -11.876 bonds (distance) P-C4' energy: -10.837 flat angles C4'-P-C4' energy: -16.849 flat angles P-C4'-P energy: -9.723 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: 4, replica: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -259.002444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.002444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.002444 (E_RNA) where: Base-Base interactions energy: -187.633 where: short stacking energy: -72.276 Base-Backbone interact. energy: -0.306 local terms energy: -71.063697 where: bonds (distance) C4'-P energy: -11.967 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -13.951 flat angles P-C4'-P energy: -7.992 tors. eta vs tors. theta energy: -20.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -244.399826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.399826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.399826 (E_RNA) where: Base-Base interactions energy: -178.963 where: short stacking energy: -71.294 Base-Backbone interact. energy: -0.179 local terms energy: -65.257831 where: bonds (distance) C4'-P energy: -10.344 bonds (distance) P-C4' energy: -14.060 flat angles C4'-P-C4' energy: -12.792 flat angles P-C4'-P energy: -10.060 tors. eta vs tors. theta energy: -18.002 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: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -240.051429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.051429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.051429 (E_RNA) where: Base-Base interactions energy: -169.792 where: short stacking energy: -66.117 Base-Backbone interact. energy: -0.046 local terms energy: -70.212991 where: bonds (distance) C4'-P energy: -11.011 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -15.035 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: 10 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -240.908682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.908682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.908682 (E_RNA) where: Base-Base interactions energy: -166.559 where: short stacking energy: -65.353 Base-Backbone interact. energy: -0.098 local terms energy: -74.251743 where: bonds (distance) C4'-P energy: -11.920 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -16.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -238.996698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.996698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.996698 (E_RNA) where: Base-Base interactions energy: -169.963 where: short stacking energy: -62.830 Base-Backbone interact. energy: -0.122 local terms energy: -68.912183 where: bonds (distance) C4'-P energy: -12.190 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -12.919 flat angles P-C4'-P energy: -11.091 tors. eta vs tors. theta energy: -14.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -234.512309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.512309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.512309 (E_RNA) where: Base-Base interactions energy: -174.372 where: short stacking energy: -60.692 Base-Backbone interact. energy: -0.026 local terms energy: -60.114118 where: bonds (distance) C4'-P energy: -10.336 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -6.959 flat angles P-C4'-P energy: -8.046 tors. eta vs tors. theta energy: -17.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -87.472758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.472758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.472758 (E_RNA) where: Base-Base interactions energy: -39.757 where: short stacking energy: -39.757 Base-Backbone interact. energy: -0.099 local terms energy: -47.616770 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -13.366 flat angles C4'-P-C4' energy: -12.557 flat angles P-C4'-P energy: -3.338 tors. eta vs tors. theta energy: -6.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -274.451288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.451288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.451288 (E_RNA) where: Base-Base interactions energy: -197.196 where: short stacking energy: -76.998 Base-Backbone interact. energy: -0.321 local terms energy: -76.934056 where: bonds (distance) C4'-P energy: -14.127 bonds (distance) P-C4' energy: -17.632 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -6.327 tors. eta vs tors. theta energy: -23.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -258.007642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.007642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.007642 (E_RNA) where: Base-Base interactions energy: -191.259 where: short stacking energy: -77.789 Base-Backbone interact. energy: -0.005 local terms energy: -66.743433 where: bonds (distance) C4'-P energy: -12.649 bonds (distance) P-C4' energy: -13.363 flat angles C4'-P-C4' energy: -12.139 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -17.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -267.405838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.405838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.405838 (E_RNA) where: Base-Base interactions energy: -187.414 where: short stacking energy: -68.272 Base-Backbone interact. energy: -0.783 local terms energy: -79.208870 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -16.766 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -17.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -256.654836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.654836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.654836 (E_RNA) where: Base-Base interactions energy: -189.550 where: short stacking energy: -74.490 Base-Backbone interact. energy: -0.002 local terms energy: -67.102041 where: bonds (distance) C4'-P energy: -14.565 bonds (distance) P-C4' energy: -9.454 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -7.367 tors. eta vs tors. theta energy: -19.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -259.603313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.603313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.603313 (E_RNA) where: Base-Base interactions energy: -191.695 where: short stacking energy: -75.791 Base-Backbone interact. energy: -0.128 local terms energy: -67.780389 where: bonds (distance) C4'-P energy: -11.905 bonds (distance) P-C4' energy: -16.515 flat angles C4'-P-C4' energy: -10.004 flat angles P-C4'-P energy: -7.896 tors. eta vs tors. theta energy: -21.461 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: 6, replica: 10 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -245.226036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.226036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.226036 (E_RNA) where: Base-Base interactions energy: -181.536 where: short stacking energy: -68.149 Base-Backbone interact. energy: -0.153 local terms energy: -63.537483 where: bonds (distance) C4'-P energy: -8.054 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -9.827 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -19.617 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: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -234.441429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.441429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.441429 (E_RNA) where: Base-Base interactions energy: -171.802 where: short stacking energy: -65.368 Base-Backbone interact. energy: -0.115 local terms energy: -62.524800 where: bonds (distance) C4'-P energy: -13.795 bonds (distance) P-C4' energy: -5.360 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -16.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -231.626169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.626169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.626169 (E_RNA) where: Base-Base interactions energy: -164.446 where: short stacking energy: -59.593 Base-Backbone interact. energy: -0.219 local terms energy: -66.960786 where: bonds (distance) C4'-P energy: -13.502 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -13.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -229.528470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.528470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.528470 (E_RNA) where: Base-Base interactions energy: -157.024 where: short stacking energy: -64.555 Base-Backbone interact. energy: -0.004 local terms energy: -72.499874 where: bonds (distance) C4'-P energy: -10.286 bonds (distance) P-C4' energy: -12.561 flat angles C4'-P-C4' energy: -13.448 flat angles P-C4'-P energy: -12.762 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: 10, replica: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -86.865405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.865405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.865405 (E_RNA) where: Base-Base interactions energy: -40.715 where: short stacking energy: -14.642 Base-Backbone interact. energy: -0.060 local terms energy: -46.089733 where: bonds (distance) C4'-P energy: -13.540 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -5.134 tors. eta vs tors. theta energy: 3.046 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: 4 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -262.538948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.538948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.538948 (E_RNA) where: Base-Base interactions energy: -184.312 where: short stacking energy: -77.569 Base-Backbone interact. energy: -0.002 local terms energy: -78.224483 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -14.774 flat angles C4'-P-C4' energy: -14.223 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -22.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -263.924538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.924538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.924538 (E_RNA) where: Base-Base interactions energy: -188.462 where: short stacking energy: -74.663 Base-Backbone interact. energy: -0.087 local terms energy: -75.375491 where: bonds (distance) C4'-P energy: -11.252 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -14.136 flat angles P-C4'-P energy: -8.189 tors. eta vs tors. theta energy: -23.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -251.426189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.426189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.426189 (E_RNA) where: Base-Base interactions energy: -172.912 where: short stacking energy: -73.893 Base-Backbone interact. energy: -0.086 local terms energy: -78.428659 where: bonds (distance) C4'-P energy: -13.424 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -20.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -249.819648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.819648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.819648 (E_RNA) where: Base-Base interactions energy: -177.668 where: short stacking energy: -73.582 Base-Backbone interact. energy: -0.017 local terms energy: -72.134455 where: bonds (distance) C4'-P energy: -9.086 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -8.640 tors. eta vs tors. theta energy: -20.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -246.082018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.082018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.082018 (E_RNA) where: Base-Base interactions energy: -175.852 where: short stacking energy: -73.976 Base-Backbone interact. energy: -0.009 local terms energy: -70.221101 where: bonds (distance) C4'-P energy: -13.225 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -8.021 tors. eta vs tors. theta energy: -21.438 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: 6, replica: 10 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -245.041008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.041008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.041008 (E_RNA) where: Base-Base interactions energy: -178.157 where: short stacking energy: -73.109 Base-Backbone interact. energy: -0.101 local terms energy: -66.783230 where: bonds (distance) C4'-P energy: -12.576 bonds (distance) P-C4' energy: -12.189 flat angles C4'-P-C4' energy: -14.614 flat angles P-C4'-P energy: -7.306 tors. eta vs tors. theta energy: -20.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -237.879747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.879747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.879747 (E_RNA) where: Base-Base interactions energy: -164.236 where: short stacking energy: -67.009 Base-Backbone interact. energy: -0.056 local terms energy: -73.587000 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -18.405 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: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -239.229982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.229982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.229982 (E_RNA) where: Base-Base interactions energy: -180.158 where: short stacking energy: -70.249 Base-Backbone interact. energy: -0.032 local terms energy: -59.039472 where: bonds (distance) C4'-P energy: -9.217 bonds (distance) P-C4' energy: -4.248 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -10.142 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: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -232.860448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.860448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.860448 (E_RNA) where: Base-Base interactions energy: -166.069 where: short stacking energy: -60.240 Base-Backbone interact. energy: 0.058 local terms energy: -66.849256 where: bonds (distance) C4'-P energy: -12.191 bonds (distance) P-C4' energy: -11.532 flat angles C4'-P-C4' energy: -13.861 flat angles P-C4'-P energy: -10.257 tors. eta vs tors. theta energy: -19.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -94.397873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.397873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.397873 (E_RNA) where: Base-Base interactions energy: -42.494 where: short stacking energy: -32.213 Base-Backbone interact. energy: -0.157 local terms energy: -51.747384 where: bonds (distance) C4'-P energy: -12.961 bonds (distance) P-C4' energy: -16.184 flat angles C4'-P-C4' energy: -11.871 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: -2.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -271.013185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.013185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.013185 (E_RNA) where: Base-Base interactions energy: -198.925 where: short stacking energy: -67.642 Base-Backbone interact. energy: -0.335 local terms energy: -71.753110 where: bonds (distance) C4'-P energy: -16.268 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -7.116 tors. eta vs tors. theta energy: -18.506 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: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -259.579194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.579194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.579194 (E_RNA) where: Base-Base interactions energy: -180.319 where: short stacking energy: -69.457 Base-Backbone interact. energy: -0.101 local terms energy: -79.160035 where: bonds (distance) C4'-P energy: -15.871 bonds (distance) P-C4' energy: -16.593 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -19.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -255.658371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.658371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.658371 (E_RNA) where: Base-Base interactions energy: -181.421 where: short stacking energy: -81.413 Base-Backbone interact. energy: -0.577 local terms energy: -73.661255 where: bonds (distance) C4'-P energy: -11.996 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -14.740 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -19.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -252.118872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.118872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.118872 (E_RNA) where: Base-Base interactions energy: -177.130 where: short stacking energy: -76.590 Base-Backbone interact. energy: -0.107 local terms energy: -74.882057 where: bonds (distance) C4'-P energy: -11.557 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -14.835 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -19.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -245.399467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.399467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.399467 (E_RNA) where: Base-Base interactions energy: -180.602 where: short stacking energy: -69.611 Base-Backbone interact. energy: -0.056 local terms energy: -64.741436 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -7.098 flat angles C4'-P-C4' energy: -14.750 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -16.716 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: 2 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -238.722529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.722529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.722529 (E_RNA) where: Base-Base interactions energy: -171.972 where: short stacking energy: -65.107 Base-Backbone interact. energy: -0.027 local terms energy: -66.723809 where: bonds (distance) C4'-P energy: -12.836 bonds (distance) P-C4' energy: -13.514 flat angles C4'-P-C4' energy: -12.448 flat angles P-C4'-P energy: -10.216 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: 7, replica: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -246.136634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.136634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.136634 (E_RNA) where: Base-Base interactions energy: -178.201 where: short stacking energy: -66.868 Base-Backbone interact. energy: -0.126 local terms energy: -67.810011 where: bonds (distance) C4'-P energy: -12.790 bonds (distance) P-C4' energy: -12.658 flat angles C4'-P-C4' energy: -11.555 flat angles P-C4'-P energy: -12.470 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: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -234.844380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.844380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.844380 (E_RNA) where: Base-Base interactions energy: -162.651 where: short stacking energy: -64.894 Base-Backbone interact. energy: -0.006 local terms energy: -72.187082 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -9.144 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: 9, replica: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -228.842684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.842684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.842684 (E_RNA) where: Base-Base interactions energy: -174.242 where: short stacking energy: -65.633 Base-Backbone interact. energy: -0.047 local terms energy: -54.553231 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -6.634 flat angles C4'-P-C4' energy: -13.665 flat angles P-C4'-P energy: -5.446 tors. eta vs tors. theta energy: -16.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -73.153306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.153306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.153306 (E_RNA) where: Base-Base interactions energy: -26.263 where: short stacking energy: -25.988 Base-Backbone interact. energy: -0.500 local terms energy: -46.390751 where: bonds (distance) C4'-P energy: -11.929 bonds (distance) P-C4' energy: -13.028 flat angles C4'-P-C4' energy: -7.653 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -2.812 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: 404 Temperature: 0.900000 Total energy: -270.549546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.549546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.549546 (E_RNA) where: Base-Base interactions energy: -199.400 where: short stacking energy: -70.082 Base-Backbone interact. energy: -0.029 local terms energy: -71.120702 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -15.271 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -8.815 tors. eta vs tors. theta energy: -16.104 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: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -264.778073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.778073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.778073 (E_RNA) where: Base-Base interactions energy: -186.583 where: short stacking energy: -75.193 Base-Backbone interact. energy: -0.065 local terms energy: -78.130604 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -9.047 tors. eta vs tors. theta energy: -20.051 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: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -254.328431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.328431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.328431 (E_RNA) where: Base-Base interactions energy: -182.684 where: short stacking energy: -75.608 Base-Backbone interact. energy: -0.390 local terms energy: -71.254085 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -13.281 flat angles C4'-P-C4' energy: -13.793 flat angles P-C4'-P energy: -6.526 tors. eta vs tors. theta energy: -22.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -255.948801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.948801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.948801 (E_RNA) where: Base-Base interactions energy: -179.991 where: short stacking energy: -76.642 Base-Backbone interact. energy: -0.136 local terms energy: -75.821730 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -14.932 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -22.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -250.006918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.006918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.006918 (E_RNA) where: Base-Base interactions energy: -173.426 where: short stacking energy: -67.222 Base-Backbone interact. energy: -0.000 local terms energy: -76.580361 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -14.369 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -11.641 tors. eta vs tors. theta energy: -20.882 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: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -252.252213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.252213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.252213 (E_RNA) where: Base-Base interactions energy: -182.164 where: short stacking energy: -69.735 Base-Backbone interact. energy: -0.651 local terms energy: -69.437356 where: bonds (distance) C4'-P energy: -12.541 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -10.957 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -20.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -236.148418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.148418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.148418 (E_RNA) where: Base-Base interactions energy: -169.686 where: short stacking energy: -64.807 Base-Backbone interact. energy: -0.048 local terms energy: -66.414867 where: bonds (distance) C4'-P energy: -12.993 bonds (distance) P-C4' energy: -14.828 flat angles C4'-P-C4' energy: -13.054 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: -16.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -220.040844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.040844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.040844 (E_RNA) where: Base-Base interactions energy: -164.138 where: short stacking energy: -68.441 Base-Backbone interact. energy: -0.011 local terms energy: -55.891562 where: bonds (distance) C4'-P energy: -14.787 bonds (distance) P-C4' energy: 3.412 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -19.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -226.962865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.962865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.962865 (E_RNA) where: Base-Base interactions energy: -155.126 where: short stacking energy: -71.745 Base-Backbone interact. energy: -0.003 local terms energy: -71.833850 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -12.259 flat angles C4'-P-C4' energy: -11.340 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -22.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -81.307692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.307692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.307692 (E_RNA) where: Base-Base interactions energy: -29.557 where: short stacking energy: -29.557 Base-Backbone interact. energy: -0.127 local terms energy: -51.622931 where: bonds (distance) C4'-P energy: -12.698 bonds (distance) P-C4' energy: -14.320 flat angles C4'-P-C4' energy: -14.474 flat angles P-C4'-P energy: -8.511 tors. eta vs tors. theta energy: -1.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -262.730657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.730657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.730657 (E_RNA) where: Base-Base interactions energy: -194.844 where: short stacking energy: -69.564 Base-Backbone interact. energy: -0.112 local terms energy: -67.774809 where: bonds (distance) C4'-P energy: -13.853 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -13.205 flat angles P-C4'-P energy: -5.222 tors. eta vs tors. theta energy: -19.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -260.676673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.676673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.676673 (E_RNA) where: Base-Base interactions energy: -180.905 where: short stacking energy: -77.573 Base-Backbone interact. energy: -0.143 local terms energy: -79.628295 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -14.777 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -9.274 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: 3, replica: 1 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -255.630853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.630853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.630853 (E_RNA) where: Base-Base interactions energy: -178.222 where: short stacking energy: -72.326 Base-Backbone interact. energy: -0.001 local terms energy: -77.407796 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -17.061 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -20.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -257.493831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.493831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.493831 (E_RNA) where: Base-Base interactions energy: -180.025 where: short stacking energy: -78.295 Base-Backbone interact. energy: -0.243 local terms energy: -77.225319 where: bonds (distance) C4'-P energy: -12.969 bonds (distance) P-C4' energy: -14.893 flat angles C4'-P-C4' energy: -17.618 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -20.341 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: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -246.241703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.241703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.241703 (E_RNA) where: Base-Base interactions energy: -170.831 where: short stacking energy: -70.721 Base-Backbone interact. energy: -0.073 local terms energy: -75.337473 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -15.171 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -19.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -245.340403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.340403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.340403 (E_RNA) where: Base-Base interactions energy: -177.748 where: short stacking energy: -71.146 Base-Backbone interact. energy: -0.066 local terms energy: -67.527195 where: bonds (distance) C4'-P energy: -9.168 bonds (distance) P-C4' energy: -13.391 flat angles C4'-P-C4' energy: -11.839 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -18.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -239.353290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.353290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.353290 (E_RNA) where: Base-Base interactions energy: -175.385 where: short stacking energy: -69.022 Base-Backbone interact. energy: -0.829 local terms energy: -63.140120 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -11.490 flat angles C4'-P-C4' energy: -12.859 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -16.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -244.449065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.449065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.449065 (E_RNA) where: Base-Base interactions energy: -170.104 where: short stacking energy: -66.478 Base-Backbone interact. energy: 1.379 local terms energy: -75.724089 where: bonds (distance) C4'-P energy: -14.044 bonds (distance) P-C4' energy: -12.931 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -11.562 tors. eta vs tors. theta energy: -20.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -201.519536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.519536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.519536 (E_RNA) where: Base-Base interactions energy: -141.774 where: short stacking energy: -57.882 Base-Backbone interact. energy: -0.327 local terms energy: -59.418101 where: bonds (distance) C4'-P energy: -11.868 bonds (distance) P-C4' energy: -12.973 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -6.834 tors. eta vs tors. theta energy: -10.569 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: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -91.665984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.665984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.665984 (E_RNA) where: Base-Base interactions energy: -40.089 where: short stacking energy: -35.983 Base-Backbone interact. energy: -0.150 local terms energy: -51.426722 where: bonds (distance) C4'-P energy: -12.178 bonds (distance) P-C4' energy: -11.570 flat angles C4'-P-C4' energy: -11.906 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -6.121 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: 1, replica: 4 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -263.808941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.808941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.808941 (E_RNA) where: Base-Base interactions energy: -192.416 where: short stacking energy: -68.743 Base-Backbone interact. energy: -0.210 local terms energy: -71.182873 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -14.261 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -14.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -256.923199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.923199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.923199 (E_RNA) where: Base-Base interactions energy: -176.634 where: short stacking energy: -81.190 Base-Backbone interact. energy: -0.052 local terms energy: -80.236982 where: bonds (distance) C4'-P energy: -12.012 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -23.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -256.826332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.826332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.826332 (E_RNA) where: Base-Base interactions energy: -182.147 where: short stacking energy: -75.306 Base-Backbone interact. energy: -0.002 local terms energy: -74.677240 where: bonds (distance) C4'-P energy: -13.322 bonds (distance) P-C4' energy: -12.659 flat angles C4'-P-C4' energy: -15.058 flat angles P-C4'-P energy: -11.044 tors. eta vs tors. theta energy: -22.594 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: 406 Temperature: 1.050000 Total energy: -265.493562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.493562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.493562 (E_RNA) where: Base-Base interactions energy: -193.242 where: short stacking energy: -77.776 Base-Backbone interact. energy: -0.268 local terms energy: -71.983069 where: bonds (distance) C4'-P energy: -12.948 bonds (distance) P-C4' energy: -13.930 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -7.151 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: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -241.188010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.188010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.188010 (E_RNA) where: Base-Base interactions energy: -172.032 where: short stacking energy: -66.647 Base-Backbone interact. energy: -0.057 local terms energy: -69.098171 where: bonds (distance) C4'-P energy: -9.831 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -11.335 tors. eta vs tors. theta energy: -16.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -241.601358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.601358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.601358 (E_RNA) where: Base-Base interactions energy: -166.661 where: short stacking energy: -67.060 Base-Backbone interact. energy: 0.838 local terms energy: -75.778051 where: bonds (distance) C4'-P energy: -15.431 bonds (distance) P-C4' energy: -11.069 flat angles C4'-P-C4' energy: -15.645 flat angles P-C4'-P energy: -11.639 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: 7, replica: 10 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -237.487328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.487328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.487328 (E_RNA) where: Base-Base interactions energy: -169.875 where: short stacking energy: -77.845 Base-Backbone interact. energy: -0.010 local terms energy: -67.602283 where: bonds (distance) C4'-P energy: -12.036 bonds (distance) P-C4' energy: -8.418 flat angles C4'-P-C4' energy: -17.256 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -20.765 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: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -229.873068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.873068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.873068 (E_RNA) where: Base-Base interactions energy: -169.865 where: short stacking energy: -58.152 Base-Backbone interact. energy: 0.240 local terms energy: -60.247935 where: bonds (distance) C4'-P energy: -10.599 bonds (distance) P-C4' energy: -11.628 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -6.453 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: 9, replica: 8 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -213.656295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.656295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.656295 (E_RNA) where: Base-Base interactions energy: -156.233 where: short stacking energy: -60.780 Base-Backbone interact. energy: 0.924 local terms energy: -58.347996 where: bonds (distance) C4'-P energy: -6.275 bonds (distance) P-C4' energy: -13.148 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -5.954 tors. eta vs tors. theta energy: -17.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -84.800146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.800146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.800146 (E_RNA) where: Base-Base interactions energy: -42.432 where: short stacking energy: -28.551 Base-Backbone interact. energy: -0.274 local terms energy: -42.093814 where: bonds (distance) C4'-P energy: -12.117 bonds (distance) P-C4' energy: -10.503 flat angles C4'-P-C4' energy: -10.564 flat angles P-C4'-P energy: -6.912 tors. eta vs tors. theta energy: -1.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -267.692004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.692004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.692004 (E_RNA) where: Base-Base interactions energy: -196.317 where: short stacking energy: -72.017 Base-Backbone interact. energy: 0.100 local terms energy: -71.474431 where: bonds (distance) C4'-P energy: -9.801 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -9.092 tors. eta vs tors. theta energy: -17.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -263.256497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.256497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.256497 (E_RNA) where: Base-Base interactions energy: -183.919 where: short stacking energy: -73.003 Base-Backbone interact. energy: -0.052 local terms energy: -79.285409 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -19.330 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: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -260.831810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.831810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.831810 (E_RNA) where: Base-Base interactions energy: -180.958 where: short stacking energy: -78.692 Base-Backbone interact. energy: -0.005 local terms energy: -79.868908 where: bonds (distance) C4'-P energy: -16.126 bonds (distance) P-C4' energy: -14.924 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -19.720 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: 1 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -250.957243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.957243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.957243 (E_RNA) where: Base-Base interactions energy: -175.898 where: short stacking energy: -77.659 Base-Backbone interact. energy: -0.001 local terms energy: -75.057902 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -8.176 tors. eta vs tors. theta energy: -18.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -246.480786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.480786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.480786 (E_RNA) where: Base-Base interactions energy: -169.300 where: short stacking energy: -75.086 Base-Backbone interact. energy: -0.009 local terms energy: -77.172270 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -15.225 flat angles C4'-P-C4' energy: -14.914 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -19.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -241.002420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.002420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.002420 (E_RNA) where: Base-Base interactions energy: -166.573 where: short stacking energy: -68.017 Base-Backbone interact. energy: -0.110 local terms energy: -74.319718 where: bonds (distance) C4'-P energy: -9.618 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -10.855 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: 7, replica: 3 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -236.881811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.881811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.881811 (E_RNA) where: Base-Base interactions energy: -174.710 where: short stacking energy: -70.865 Base-Backbone interact. energy: 0.500 local terms energy: -62.672406 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -14.579 flat angles C4'-P-C4' energy: -12.172 flat angles P-C4'-P energy: -5.999 tors. eta vs tors. theta energy: -17.700 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: 8 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -233.040213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.040213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.040213 (E_RNA) where: Base-Base interactions energy: -166.423 where: short stacking energy: -63.391 Base-Backbone interact. energy: -0.041 local terms energy: -66.575807 where: bonds (distance) C4'-P energy: -11.142 bonds (distance) P-C4' energy: -12.656 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: -16.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -213.107771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.107771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.107771 (E_RNA) where: Base-Base interactions energy: -157.308 where: short stacking energy: -68.146 Base-Backbone interact. energy: -0.043 local terms energy: -55.756836 where: bonds (distance) C4'-P energy: -6.597 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -1.549 tors. eta vs tors. theta energy: -15.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -81.554001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.554001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.554001 (E_RNA) where: Base-Base interactions energy: -33.694 where: short stacking energy: -22.062 Base-Backbone interact. energy: -0.181 local terms energy: -47.678447 where: bonds (distance) C4'-P energy: -12.017 bonds (distance) P-C4' energy: -10.378 flat angles C4'-P-C4' energy: -11.673 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -4.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -256.452725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.452725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.452725 (E_RNA) where: Base-Base interactions energy: -179.215 where: short stacking energy: -72.939 Base-Backbone interact. energy: -0.038 local terms energy: -77.199804 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -15.350 flat angles P-C4'-P energy: -8.023 tors. eta vs tors. theta energy: -21.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -254.076891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.076891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.076891 (E_RNA) where: Base-Base interactions energy: -185.746 where: short stacking energy: -67.998 Base-Backbone interact. energy: -0.250 local terms energy: -68.080643 where: bonds (distance) C4'-P energy: -9.967 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -16.718 flat angles P-C4'-P energy: -7.449 tors. eta vs tors. theta energy: -16.980 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: 408 Temperature: 1.000000 Total energy: -258.961406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.961406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.961406 (E_RNA) where: Base-Base interactions energy: -185.769 where: short stacking energy: -79.484 Base-Backbone interact. energy: -0.034 local terms energy: -73.158368 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -14.818 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -4.482 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: 4, replica: 1 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -259.898496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.898496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.898496 (E_RNA) where: Base-Base interactions energy: -183.185 where: short stacking energy: -68.215 Base-Backbone interact. energy: -0.017 local terms energy: -76.696961 where: bonds (distance) C4'-P energy: -14.575 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: -19.403 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: 408 Temperature: 1.100000 Total energy: -248.896604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.896604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.896604 (E_RNA) where: Base-Base interactions energy: -183.384 where: short stacking energy: -74.884 Base-Backbone interact. energy: 0.591 local terms energy: -66.104357 where: bonds (distance) C4'-P energy: -11.950 bonds (distance) P-C4' energy: -12.446 flat angles C4'-P-C4' energy: -11.199 flat angles P-C4'-P energy: -8.881 tors. eta vs tors. theta energy: -21.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -224.250253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.250253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.250253 (E_RNA) where: Base-Base interactions energy: -150.705 where: short stacking energy: -59.918 Base-Backbone interact. energy: -0.226 local terms energy: -73.318737 where: bonds (distance) C4'-P energy: -13.415 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -14.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -238.819585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.819585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.819585 (E_RNA) where: Base-Base interactions energy: -179.941 where: short stacking energy: -57.634 Base-Backbone interact. energy: -0.300 local terms energy: -58.579352 where: bonds (distance) C4'-P energy: -9.335 bonds (distance) P-C4' energy: -15.569 flat angles C4'-P-C4' energy: -10.720 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -13.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -234.860436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.860436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.860436 (E_RNA) where: Base-Base interactions energy: -171.673 where: short stacking energy: -66.161 Base-Backbone interact. energy: 1.819 local terms energy: -65.006413 where: bonds (distance) C4'-P energy: -11.333 bonds (distance) P-C4' energy: -12.328 flat angles C4'-P-C4' energy: -15.178 flat angles P-C4'-P energy: -7.415 tors. eta vs tors. theta energy: -18.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -219.211332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.211332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.211332 (E_RNA) where: Base-Base interactions energy: -151.941 where: short stacking energy: -59.275 Base-Backbone interact. energy: -0.135 local terms energy: -67.134713 where: bonds (distance) C4'-P energy: -11.189 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -4.747 tors. eta vs tors. theta energy: -17.286 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: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -73.403600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.403600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.403600 (E_RNA) where: Base-Base interactions energy: -21.863 where: short stacking energy: -21.863 Base-Backbone interact. energy: -0.171 local terms energy: -51.369295 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -8.586 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: 1.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -263.222780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.222780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.222780 (E_RNA) where: Base-Base interactions energy: -178.850 where: short stacking energy: -69.297 Base-Backbone interact. energy: -0.059 local terms energy: -84.313786 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -18.486 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -12.740 tors. eta vs tors. theta energy: -21.610 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: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -256.096341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.096341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.096341 (E_RNA) where: Base-Base interactions energy: -179.404 where: short stacking energy: -75.345 Base-Backbone interact. energy: -0.004 local terms energy: -76.689214 where: bonds (distance) C4'-P energy: -11.735 bonds (distance) P-C4' energy: -15.022 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -20.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -250.460595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.460595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.460595 (E_RNA) where: Base-Base interactions energy: -175.223 where: short stacking energy: -69.619 Base-Backbone interact. energy: -0.095 local terms energy: -75.142977 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -14.561 flat angles C4'-P-C4' energy: -16.850 flat angles P-C4'-P energy: -7.839 tors. eta vs tors. theta energy: -19.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -252.680439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.680439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.680439 (E_RNA) where: Base-Base interactions energy: -178.256 where: short stacking energy: -72.174 Base-Backbone interact. energy: -0.036 local terms energy: -74.388606 where: bonds (distance) C4'-P energy: -12.249 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -11.203 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: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -264.190673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.190673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.190673 (E_RNA) where: Base-Base interactions energy: -183.916 where: short stacking energy: -76.846 Base-Backbone interact. energy: -0.085 local terms energy: -80.189583 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -19.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -244.160670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.160670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.160670 (E_RNA) where: Base-Base interactions energy: -173.691 where: short stacking energy: -72.195 Base-Backbone interact. energy: -0.005 local terms energy: -70.465041 where: bonds (distance) C4'-P energy: -9.611 bonds (distance) P-C4' energy: -12.009 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -20.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -247.563860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.563860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.563860 (E_RNA) where: Base-Base interactions energy: -173.687 where: short stacking energy: -71.058 Base-Backbone interact. energy: -0.062 local terms energy: -73.815171 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -12.346 flat angles C4'-P-C4' energy: -16.519 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -22.071 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: 3 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -226.311578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.311578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.311578 (E_RNA) where: Base-Base interactions energy: -165.772 where: short stacking energy: -60.237 Base-Backbone interact. energy: -0.145 local terms energy: -60.394649 where: bonds (distance) C4'-P energy: -8.891 bonds (distance) P-C4' energy: -10.626 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -10.348 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: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -215.530333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.530333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.530333 (E_RNA) where: Base-Base interactions energy: -146.544 where: short stacking energy: -61.455 Base-Backbone interact. energy: -0.127 local terms energy: -68.859599 where: bonds (distance) C4'-P energy: -12.284 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -13.249 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -15.322 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: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -83.126109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.126109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.126109 (E_RNA) where: Base-Base interactions energy: -43.167 where: short stacking energy: -22.632 Base-Backbone interact. energy: 0.125 local terms energy: -40.084559 where: bonds (distance) C4'-P energy: -9.393 bonds (distance) P-C4' energy: -13.437 flat angles C4'-P-C4' energy: -14.617 flat angles P-C4'-P energy: -3.293 tors. eta vs tors. theta energy: 0.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -271.807558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.807558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.807558 (E_RNA) where: Base-Base interactions energy: -200.123 where: short stacking energy: -79.472 Base-Backbone interact. energy: -0.469 local terms energy: -71.215606 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -12.692 flat angles C4'-P-C4' energy: -13.544 flat angles P-C4'-P energy: -4.731 tors. eta vs tors. theta energy: -22.272 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: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -267.432766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.432766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.432766 (E_RNA) where: Base-Base interactions energy: -194.022 where: short stacking energy: -75.241 Base-Backbone interact. energy: -0.054 local terms energy: -73.356897 where: bonds (distance) C4'-P energy: -11.992 bonds (distance) P-C4' energy: -15.547 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -7.708 tors. eta vs tors. theta energy: -21.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -251.080537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.080537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.080537 (E_RNA) where: Base-Base interactions energy: -178.278 where: short stacking energy: -72.534 Base-Backbone interact. energy: -0.004 local terms energy: -72.798525 where: bonds (distance) C4'-P energy: -13.320 bonds (distance) P-C4' energy: -15.821 flat angles C4'-P-C4' energy: -13.626 flat angles P-C4'-P energy: -9.792 tors. eta vs tors. theta energy: -20.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -242.075040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.075040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.075040 (E_RNA) where: Base-Base interactions energy: -173.879 where: short stacking energy: -67.135 Base-Backbone interact. energy: -0.082 local terms energy: -68.114041 where: bonds (distance) C4'-P energy: -13.420 bonds (distance) P-C4' energy: -11.448 flat angles C4'-P-C4' energy: -14.813 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -16.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -247.667550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.667550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.667550 (E_RNA) where: Base-Base interactions energy: -174.866 where: short stacking energy: -76.658 Base-Backbone interact. energy: -0.282 local terms energy: -72.519355 where: bonds (distance) C4'-P energy: -17.182 bonds (distance) P-C4' energy: -11.789 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -8.214 tors. eta vs tors. theta energy: -18.952 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: 10 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -255.634345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.634345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.634345 (E_RNA) where: Base-Base interactions energy: -181.738 where: short stacking energy: -72.042 Base-Backbone interact. energy: -0.617 local terms energy: -73.278797 where: bonds (distance) C4'-P energy: -12.834 bonds (distance) P-C4' energy: -14.327 flat angles C4'-P-C4' energy: -17.260 flat angles P-C4'-P energy: -7.372 tors. eta vs tors. theta energy: -21.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -239.771729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.771729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.771729 (E_RNA) where: Base-Base interactions energy: -176.293 where: short stacking energy: -61.845 Base-Backbone interact. energy: -0.104 local terms energy: -63.374618 where: bonds (distance) C4'-P energy: -12.828 bonds (distance) P-C4' energy: -15.448 flat angles C4'-P-C4' energy: -12.123 flat angles P-C4'-P energy: -4.976 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: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -232.738996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.738996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.738996 (E_RNA) where: Base-Base interactions energy: -169.328 where: short stacking energy: -63.251 Base-Backbone interact. energy: -0.098 local terms energy: -63.312883 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -11.865 flat angles C4'-P-C4' energy: -9.948 flat angles P-C4'-P energy: -7.389 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: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -215.911512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.911512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.911512 (E_RNA) where: Base-Base interactions energy: -152.681 where: short stacking energy: -61.075 Base-Backbone interact. energy: -0.139 local terms energy: -63.091282 where: bonds (distance) C4'-P energy: -12.294 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -12.740 flat angles P-C4'-P energy: -7.008 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: 10, replica: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -77.026339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.026339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.026339 (E_RNA) where: Base-Base interactions energy: -26.326 where: short stacking energy: -26.326 Base-Backbone interact. energy: -0.312 local terms energy: -50.387983 where: bonds (distance) C4'-P energy: -14.650 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -9.912 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -0.619 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: 1, replica: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -271.297198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.297198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.297198 (E_RNA) where: Base-Base interactions energy: -195.151 where: short stacking energy: -76.094 Base-Backbone interact. energy: -0.008 local terms energy: -76.138223 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -15.385 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -8.225 tors. eta vs tors. theta energy: -22.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -263.750648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.750648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.750648 (E_RNA) where: Base-Base interactions energy: -194.804 where: short stacking energy: -78.091 Base-Backbone interact. energy: -0.013 local terms energy: -68.934471 where: bonds (distance) C4'-P energy: -12.245 bonds (distance) P-C4' energy: -14.802 flat angles C4'-P-C4' energy: -13.487 flat angles P-C4'-P energy: -6.336 tors. eta vs tors. theta energy: -22.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -257.746081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.746081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.746081 (E_RNA) where: Base-Base interactions energy: -183.187 where: short stacking energy: -75.115 Base-Backbone interact. energy: -0.087 local terms energy: -74.472159 where: bonds (distance) C4'-P energy: -15.167 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -19.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -260.797211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.797211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.797211 (E_RNA) where: Base-Base interactions energy: -184.749 where: short stacking energy: -73.856 Base-Backbone interact. energy: -0.102 local terms energy: -75.946766 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -8.222 tors. eta vs tors. theta energy: -19.306 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: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -248.084100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.084100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.084100 (E_RNA) where: Base-Base interactions energy: -176.757 where: short stacking energy: -75.930 Base-Backbone interact. energy: -0.000 local terms energy: -71.327217 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -12.398 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -12.013 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: 6, replica: 10 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -246.600140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.600140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.600140 (E_RNA) where: Base-Base interactions energy: -168.467 where: short stacking energy: -65.692 Base-Backbone interact. energy: -0.370 local terms energy: -77.763808 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -20.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -245.644302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.644302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.644302 (E_RNA) where: Base-Base interactions energy: -176.033 where: short stacking energy: -68.157 Base-Backbone interact. energy: -0.015 local terms energy: -69.596741 where: bonds (distance) C4'-P energy: -13.499 bonds (distance) P-C4' energy: -12.032 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -16.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -215.013150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.013150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.013150 (E_RNA) where: Base-Base interactions energy: -150.299 where: short stacking energy: -55.723 Base-Backbone interact. energy: -0.099 local terms energy: -64.615043 where: bonds (distance) C4'-P energy: -10.351 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -7.368 tors. eta vs tors. theta energy: -16.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -223.651329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.651329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.651329 (E_RNA) where: Base-Base interactions energy: -158.501 where: short stacking energy: -68.265 Base-Backbone interact. energy: -0.164 local terms energy: -64.986281 where: bonds (distance) C4'-P energy: -10.270 bonds (distance) P-C4' energy: -13.431 flat angles C4'-P-C4' energy: -12.970 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: -19.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -86.401218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.401218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.401218 (E_RNA) where: Base-Base interactions energy: -32.290 where: short stacking energy: -31.750 Base-Backbone interact. energy: -0.094 local terms energy: -54.017619 where: bonds (distance) C4'-P energy: -11.054 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -6.443 tors. eta vs tors. theta energy: -6.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -275.118430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.118430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.118430 (E_RNA) where: Base-Base interactions energy: -198.627 where: short stacking energy: -80.080 Base-Backbone interact. energy: -0.018 local terms energy: -76.473518 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -14.823 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -8.414 tors. eta vs tors. theta energy: -19.283 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: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -266.097068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.097068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.097068 (E_RNA) where: Base-Base interactions energy: -188.488 where: short stacking energy: -73.968 Base-Backbone interact. energy: -0.321 local terms energy: -77.288020 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -14.191 flat angles C4'-P-C4' energy: -16.229 flat angles P-C4'-P energy: -6.786 tors. eta vs tors. theta energy: -23.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -254.973485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.973485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.973485 (E_RNA) where: Base-Base interactions energy: -182.007 where: short stacking energy: -78.992 Base-Backbone interact. energy: -0.004 local terms energy: -72.962424 where: bonds (distance) C4'-P energy: -11.051 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -12.421 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -19.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -252.065788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.065788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.065788 (E_RNA) where: Base-Base interactions energy: -176.550 where: short stacking energy: -65.676 Base-Backbone interact. energy: -0.009 local terms energy: -75.506221 where: bonds (distance) C4'-P energy: -12.283 bonds (distance) P-C4' energy: -13.069 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -20.061 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: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -252.438391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.438391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.438391 (E_RNA) where: Base-Base interactions energy: -186.715 where: short stacking energy: -66.536 Base-Backbone interact. energy: -0.110 local terms energy: -65.613902 where: bonds (distance) C4'-P energy: -11.631 bonds (distance) P-C4' energy: -12.951 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -5.517 tors. eta vs tors. theta energy: -17.204 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: 4 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -245.643551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.643551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.643551 (E_RNA) where: Base-Base interactions energy: -173.913 where: short stacking energy: -67.578 Base-Backbone interact. energy: -0.002 local terms energy: -71.728776 where: bonds (distance) C4'-P energy: -10.579 bonds (distance) P-C4' energy: -15.750 flat angles C4'-P-C4' energy: -15.602 flat angles P-C4'-P energy: -9.613 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: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -242.703109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.703109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.703109 (E_RNA) where: Base-Base interactions energy: -177.053 where: short stacking energy: -65.637 Base-Backbone interact. energy: -0.008 local terms energy: -65.642324 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -9.921 flat angles C4'-P-C4' energy: -12.828 flat angles P-C4'-P energy: -7.961 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: 3 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -216.009846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.009846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.009846 (E_RNA) where: Base-Base interactions energy: -154.723 where: short stacking energy: -60.513 Base-Backbone interact. energy: -0.104 local terms energy: -61.182703 where: bonds (distance) C4'-P energy: -9.975 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -9.935 tors. eta vs tors. theta energy: -10.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -237.612983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.612983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.612983 (E_RNA) where: Base-Base interactions energy: -173.910 where: short stacking energy: -74.898 Base-Backbone interact. energy: -0.003 local terms energy: -63.699077 where: bonds (distance) C4'-P energy: -8.192 bonds (distance) P-C4' energy: -11.010 flat angles C4'-P-C4' energy: -13.315 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -18.528 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: 7 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -88.156916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.156916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.156916 (E_RNA) where: Base-Base interactions energy: -40.937 where: short stacking energy: -35.661 Base-Backbone interact. energy: -0.304 local terms energy: -46.915599 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -10.019 flat angles P-C4'-P energy: -5.401 tors. eta vs tors. theta energy: -3.712 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: 1, replica: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -269.922602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.922602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.922602 (E_RNA) where: Base-Base interactions energy: -200.457 where: short stacking energy: -79.866 Base-Backbone interact. energy: -0.022 local terms energy: -69.443935 where: bonds (distance) C4'-P energy: -12.704 bonds (distance) P-C4' energy: -13.388 flat angles C4'-P-C4' energy: -13.111 flat angles P-C4'-P energy: -7.678 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: 2, replica: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -257.972090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.972090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.972090 (E_RNA) where: Base-Base interactions energy: -185.616 where: short stacking energy: -76.427 Base-Backbone interact. energy: -0.102 local terms energy: -72.254395 where: bonds (distance) C4'-P energy: -11.841 bonds (distance) P-C4' energy: -14.437 flat angles C4'-P-C4' energy: -13.442 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -21.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -257.024426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.024426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.024426 (E_RNA) where: Base-Base interactions energy: -173.883 where: short stacking energy: -69.432 Base-Backbone interact. energy: -0.003 local terms energy: -83.138635 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -17.127 flat angles C4'-P-C4' energy: -14.893 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -21.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -253.553230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.553230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.553230 (E_RNA) where: Base-Base interactions energy: -188.688 where: short stacking energy: -64.849 Base-Backbone interact. energy: 1.046 local terms energy: -65.911675 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -12.311 flat angles C4'-P-C4' energy: -15.072 flat angles P-C4'-P energy: -6.447 tors. eta vs tors. theta energy: -15.615 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: 8 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -250.921953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.921953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.921953 (E_RNA) where: Base-Base interactions energy: -172.394 where: short stacking energy: -72.211 Base-Backbone interact. energy: -0.003 local terms energy: -78.524908 where: bonds (distance) C4'-P energy: -11.904 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -21.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -244.492042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.492042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.492042 (E_RNA) where: Base-Base interactions energy: -174.016 where: short stacking energy: -68.372 Base-Backbone interact. energy: -0.001 local terms energy: -70.474473 where: bonds (distance) C4'-P energy: -12.007 bonds (distance) P-C4' energy: -14.807 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -20.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -235.454712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.454712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.454712 (E_RNA) where: Base-Base interactions energy: -174.542 where: short stacking energy: -63.231 Base-Backbone interact. energy: -0.319 local terms energy: -60.594560 where: bonds (distance) C4'-P energy: -10.663 bonds (distance) P-C4' energy: -12.220 flat angles C4'-P-C4' energy: -10.416 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -15.072 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: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -241.523207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.523207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.523207 (E_RNA) where: Base-Base interactions energy: -173.898 where: short stacking energy: -69.518 Base-Backbone interact. energy: -0.152 local terms energy: -67.473027 where: bonds (distance) C4'-P energy: -8.338 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -14.221 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: -20.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -223.682492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.682492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.682492 (E_RNA) where: Base-Base interactions energy: -162.133 where: short stacking energy: -66.565 Base-Backbone interact. energy: 0.161 local terms energy: -61.710602 where: bonds (distance) C4'-P energy: -14.136 bonds (distance) P-C4' energy: -8.796 flat angles C4'-P-C4' energy: -13.171 flat angles P-C4'-P energy: -9.692 tors. eta vs tors. theta energy: -15.915 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: 7 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -67.886990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -67.886990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -67.886990 (E_RNA) where: Base-Base interactions energy: -14.712 where: short stacking energy: -14.712 Base-Backbone interact. energy: 1.752 local terms energy: -54.927295 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -12.839 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -11.612 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: 9 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -266.015870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.015870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.015870 (E_RNA) where: Base-Base interactions energy: -186.086 where: short stacking energy: -74.134 Base-Backbone interact. energy: 0.306 local terms energy: -80.235709 where: bonds (distance) C4'-P energy: -15.912 bonds (distance) P-C4' energy: -15.002 flat angles C4'-P-C4' energy: -16.966 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -20.518 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: 2 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -260.706993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.706993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.706993 (E_RNA) where: Base-Base interactions energy: -190.510 where: short stacking energy: -66.573 Base-Backbone interact. energy: -0.111 local terms energy: -70.086323 where: bonds (distance) C4'-P energy: -14.951 bonds (distance) P-C4' energy: -10.061 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -19.204 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: 10 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -247.996649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.996649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.996649 (E_RNA) where: Base-Base interactions energy: -184.073 where: short stacking energy: -71.862 Base-Backbone interact. energy: -0.034 local terms energy: -63.888801 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -12.228 flat angles C4'-P-C4' energy: -14.758 flat angles P-C4'-P energy: -5.539 tors. eta vs tors. theta energy: -13.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -258.629546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.629546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.629546 (E_RNA) where: Base-Base interactions energy: -182.838 where: short stacking energy: -67.508 Base-Backbone interact. energy: -0.485 local terms energy: -75.306299 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -15.193 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: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -247.606160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.606160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.606160 (E_RNA) where: Base-Base interactions energy: -174.167 where: short stacking energy: -70.422 Base-Backbone interact. energy: -0.335 local terms energy: -73.104271 where: bonds (distance) C4'-P energy: -12.376 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -12.898 flat angles P-C4'-P energy: -11.839 tors. eta vs tors. theta energy: -20.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -246.764955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.764955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.764955 (E_RNA) where: Base-Base interactions energy: -170.428 where: short stacking energy: -68.549 Base-Backbone interact. energy: -0.006 local terms energy: -76.331333 where: bonds (distance) C4'-P energy: -16.322 bonds (distance) P-C4' energy: -15.771 flat angles C4'-P-C4' energy: -14.340 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -18.578 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: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -238.552436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.552436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.552436 (E_RNA) where: Base-Base interactions energy: -172.567 where: short stacking energy: -67.335 Base-Backbone interact. energy: 1.266 local terms energy: -67.250969 where: bonds (distance) C4'-P energy: -8.634 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -8.697 tors. eta vs tors. theta energy: -18.612 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: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -235.034903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.034903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.034903 (E_RNA) where: Base-Base interactions energy: -165.175 where: short stacking energy: -64.505 Base-Backbone interact. energy: -0.635 local terms energy: -69.225137 where: bonds (distance) C4'-P energy: -12.012 bonds (distance) P-C4' energy: -14.641 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -14.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -232.412807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.412807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.412807 (E_RNA) where: Base-Base interactions energy: -170.349 where: short stacking energy: -69.852 Base-Backbone interact. energy: -0.023 local terms energy: -62.040877 where: bonds (distance) C4'-P energy: -11.160 bonds (distance) P-C4' energy: -9.931 flat angles C4'-P-C4' energy: -15.994 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -15.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -87.552808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.552808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.552808 (E_RNA) where: Base-Base interactions energy: -38.510 where: short stacking energy: -29.015 Base-Backbone interact. energy: -0.466 local terms energy: -48.576235 where: bonds (distance) C4'-P energy: -9.619 bonds (distance) P-C4' energy: -16.153 flat angles C4'-P-C4' energy: -14.107 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: 0.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -266.884159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.884159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.884159 (E_RNA) where: Base-Base interactions energy: -197.843 where: short stacking energy: -78.552 Base-Backbone interact. energy: -0.012 local terms energy: -69.028575 where: bonds (distance) C4'-P energy: -16.545 bonds (distance) P-C4' energy: -11.733 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -2.482 tors. eta vs tors. theta energy: -21.458 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: 10 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -259.204019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.204019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.204019 (E_RNA) where: Base-Base interactions energy: -188.914 where: short stacking energy: -67.779 Base-Backbone interact. energy: -0.055 local terms energy: -70.234820 where: bonds (distance) C4'-P energy: -15.117 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -16.428 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -14.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -253.608996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.608996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.608996 (E_RNA) where: Base-Base interactions energy: -188.265 where: short stacking energy: -68.723 Base-Backbone interact. energy: -0.234 local terms energy: -65.110032 where: bonds (distance) C4'-P energy: -14.327 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -13.923 flat angles P-C4'-P energy: -2.135 tors. eta vs tors. theta energy: -16.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -254.978760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.978760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.978760 (E_RNA) where: Base-Base interactions energy: -179.130 where: short stacking energy: -70.144 Base-Backbone interact. energy: -0.762 local terms energy: -75.086442 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -13.124 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -20.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -255.812624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.812624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.812624 (E_RNA) where: Base-Base interactions energy: -187.747 where: short stacking energy: -69.150 Base-Backbone interact. energy: -0.320 local terms energy: -67.746075 where: bonds (distance) C4'-P energy: -13.439 bonds (distance) P-C4' energy: -15.804 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -5.069 tors. eta vs tors. theta energy: -17.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -249.217428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.217428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.217428 (E_RNA) where: Base-Base interactions energy: -176.128 where: short stacking energy: -71.356 Base-Backbone interact. energy: -0.020 local terms energy: -73.069157 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -12.771 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -7.734 tors. eta vs tors. theta energy: -19.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -242.488799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.488799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.488799 (E_RNA) where: Base-Base interactions energy: -171.400 where: short stacking energy: -72.280 Base-Backbone interact. energy: -0.089 local terms energy: -70.999726 where: bonds (distance) C4'-P energy: -14.129 bonds (distance) P-C4' energy: -14.326 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -8.577 tors. eta vs tors. theta energy: -18.434 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: 3 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -213.490421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.490421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.490421 (E_RNA) where: Base-Base interactions energy: -154.899 where: short stacking energy: -61.387 Base-Backbone interact. energy: 0.163 local terms energy: -58.754199 where: bonds (distance) C4'-P energy: -11.991 bonds (distance) P-C4' energy: -9.710 flat angles C4'-P-C4' energy: -8.016 flat angles P-C4'-P energy: -11.149 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: 9, replica: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -206.863560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.863560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.863560 (E_RNA) where: Base-Base interactions energy: -148.635 where: short stacking energy: -57.451 Base-Backbone interact. energy: -0.377 local terms energy: -57.851472 where: bonds (distance) C4'-P energy: -9.777 bonds (distance) P-C4' energy: -13.445 flat angles C4'-P-C4' energy: -9.543 flat angles P-C4'-P energy: -9.502 tors. eta vs tors. theta energy: -15.585 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: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -65.822574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -65.822574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -65.822574 (E_RNA) where: Base-Base interactions energy: -21.946 where: short stacking energy: -16.754 Base-Backbone interact. energy: -0.166 local terms energy: -43.711064 where: bonds (distance) C4'-P energy: -10.570 bonds (distance) P-C4' energy: -11.790 flat angles C4'-P-C4' energy: -12.184 flat angles P-C4'-P energy: -7.351 tors. eta vs tors. theta energy: -1.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -274.788605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.788605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.788605 (E_RNA) where: Base-Base interactions energy: -199.879 where: short stacking energy: -80.809 Base-Backbone interact. energy: -0.006 local terms energy: -74.903271 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -15.042 flat angles P-C4'-P energy: -4.844 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: 2, replica: 10 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -267.015391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.015391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.015391 (E_RNA) where: Base-Base interactions energy: -199.414 where: short stacking energy: -70.835 Base-Backbone interact. energy: -0.099 local terms energy: -67.502282 where: bonds (distance) C4'-P energy: -14.041 bonds (distance) P-C4' energy: -13.479 flat angles C4'-P-C4' energy: -15.926 flat angles P-C4'-P energy: -8.188 tors. eta vs tors. theta energy: -15.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -257.349402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.349402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.349402 (E_RNA) where: Base-Base interactions energy: -177.548 where: short stacking energy: -74.073 Base-Backbone interact. energy: -0.043 local terms energy: -79.757878 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -11.373 tors. eta vs tors. theta energy: -20.741 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: 2 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -254.801311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.801311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.801311 (E_RNA) where: Base-Base interactions energy: -171.791 where: short stacking energy: -73.342 Base-Backbone interact. energy: -0.042 local terms energy: -82.968974 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -16.864 flat angles P-C4'-P energy: -11.136 tors. eta vs tors. theta energy: -22.687 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: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -246.833554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.833554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.833554 (E_RNA) where: Base-Base interactions energy: -169.704 where: short stacking energy: -72.946 Base-Backbone interact. energy: 0.621 local terms energy: -77.750739 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -13.531 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -19.262 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: 416 Temperature: 1.150000 Total energy: -239.522724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.522724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.522724 (E_RNA) where: Base-Base interactions energy: -183.619 where: short stacking energy: -69.092 Base-Backbone interact. energy: -0.133 local terms energy: -55.770053 where: bonds (distance) C4'-P energy: -5.097 bonds (distance) P-C4' energy: -14.372 flat angles C4'-P-C4' energy: -13.804 flat angles P-C4'-P energy: -4.884 tors. eta vs tors. theta energy: -17.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -216.993125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.993125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.993125 (E_RNA) where: Base-Base interactions energy: -146.680 where: short stacking energy: -63.644 Base-Backbone interact. energy: -0.086 local terms energy: -70.226403 where: bonds (distance) C4'-P energy: -9.360 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -14.197 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: 8 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -233.854666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.854666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.854666 (E_RNA) where: Base-Base interactions energy: -166.939 where: short stacking energy: -69.770 Base-Backbone interact. energy: -0.002 local terms energy: -66.914190 where: bonds (distance) C4'-P energy: -11.080 bonds (distance) P-C4' energy: -13.491 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -18.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -225.902347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.902347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.902347 (E_RNA) where: Base-Base interactions energy: -164.398 where: short stacking energy: -66.543 Base-Backbone interact. energy: -0.069 local terms energy: -61.435274 where: bonds (distance) C4'-P energy: -9.444 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -10.912 flat angles P-C4'-P energy: -10.920 tors. eta vs tors. theta energy: -15.684 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: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -91.288409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.288409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.288409 (E_RNA) where: Base-Base interactions energy: -40.728 where: short stacking energy: -26.633 Base-Backbone interact. energy: -0.787 local terms energy: -49.773969 where: bonds (distance) C4'-P energy: -10.745 bonds (distance) P-C4' energy: -14.520 flat angles C4'-P-C4' energy: -11.068 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: -4.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -274.584870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.584870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.584870 (E_RNA) where: Base-Base interactions energy: -199.452 where: short stacking energy: -78.911 Base-Backbone interact. energy: -0.012 local terms energy: -75.121227 where: bonds (distance) C4'-P energy: -14.048 bonds (distance) P-C4' energy: -15.912 flat angles C4'-P-C4' energy: -15.395 flat angles P-C4'-P energy: -8.271 tors. eta vs tors. theta energy: -21.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -254.096510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.096510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.096510 (E_RNA) where: Base-Base interactions energy: -187.585 where: short stacking energy: -69.214 Base-Backbone interact. energy: -0.102 local terms energy: -66.409400 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -14.644 flat angles C4'-P-C4' energy: -11.075 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -18.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -252.220349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.220349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.220349 (E_RNA) where: Base-Base interactions energy: -180.919 where: short stacking energy: -69.010 Base-Backbone interact. energy: -0.685 local terms energy: -70.616900 where: bonds (distance) C4'-P energy: -11.843 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -8.858 tors. eta vs tors. theta energy: -15.911 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: 6 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -254.013201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.013201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.013201 (E_RNA) where: Base-Base interactions energy: -184.982 where: short stacking energy: -72.620 Base-Backbone interact. energy: -0.008 local terms energy: -69.022885 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -12.498 flat angles C4'-P-C4' energy: -18.066 flat angles P-C4'-P energy: -8.732 tors. eta vs tors. theta energy: -17.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -259.747849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.747849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.747849 (E_RNA) where: Base-Base interactions energy: -195.879 where: short stacking energy: -78.017 Base-Backbone interact. energy: -0.074 local terms energy: -63.794758 where: bonds (distance) C4'-P energy: -7.989 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -12.067 flat angles P-C4'-P energy: -4.621 tors. eta vs tors. theta energy: -23.244 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: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -236.221311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.221311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.221311 (E_RNA) where: Base-Base interactions energy: -164.614 where: short stacking energy: -66.564 Base-Backbone interact. energy: -0.728 local terms energy: -70.879491 where: bonds (distance) C4'-P energy: -10.339 bonds (distance) P-C4' energy: -13.647 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -17.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -244.026583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.026583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.026583 (E_RNA) where: Base-Base interactions energy: -170.560 where: short stacking energy: -67.451 Base-Backbone interact. energy: -0.003 local terms energy: -73.463985 where: bonds (distance) C4'-P energy: -13.254 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -14.807 flat angles P-C4'-P energy: -8.679 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: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -234.136936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.136936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.136936 (E_RNA) where: Base-Base interactions energy: -161.378 where: short stacking energy: -60.247 Base-Backbone interact. energy: -0.133 local terms energy: -72.626554 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -13.296 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -16.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -228.766293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.766293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.766293 (E_RNA) where: Base-Base interactions energy: -166.141 where: short stacking energy: -69.022 Base-Backbone interact. energy: -0.615 local terms energy: -62.009819 where: bonds (distance) C4'-P energy: -6.693 bonds (distance) P-C4' energy: -12.123 flat angles C4'-P-C4' energy: -14.669 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -18.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -78.014455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.014455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.014455 (E_RNA) where: Base-Base interactions energy: -30.620 where: short stacking energy: -16.929 Base-Backbone interact. energy: -0.028 local terms energy: -47.366589 where: bonds (distance) C4'-P energy: -14.919 bonds (distance) P-C4' energy: -13.310 flat angles C4'-P-C4' energy: -11.977 flat angles P-C4'-P energy: -9.459 tors. eta vs tors. theta energy: 2.298 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: 1, replica: 5 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -263.053935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.053935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.053935 (E_RNA) where: Base-Base interactions energy: -180.420 where: short stacking energy: -75.705 Base-Backbone interact. energy: -0.008 local terms energy: -82.625941 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -22.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -264.682436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.682436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.682436 (E_RNA) where: Base-Base interactions energy: -201.864 where: short stacking energy: -81.225 Base-Backbone interact. energy: -0.403 local terms energy: -62.415014 where: bonds (distance) C4'-P energy: -12.861 bonds (distance) P-C4' energy: -10.208 flat angles C4'-P-C4' energy: -15.347 flat angles P-C4'-P energy: -4.296 tors. eta vs tors. theta energy: -19.704 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: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -267.811462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.811462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.811462 (E_RNA) where: Base-Base interactions energy: -195.790 where: short stacking energy: -76.886 Base-Backbone interact. energy: -0.056 local terms energy: -71.965163 where: bonds (distance) C4'-P energy: -12.678 bonds (distance) P-C4' energy: -14.447 flat angles C4'-P-C4' energy: -16.731 flat angles P-C4'-P energy: -7.864 tors. eta vs tors. theta energy: -20.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -261.653751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.653751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.653751 (E_RNA) where: Base-Base interactions energy: -194.562 where: short stacking energy: -68.657 Base-Backbone interact. energy: -0.124 local terms energy: -66.967650 where: bonds (distance) C4'-P energy: -12.638 bonds (distance) P-C4' energy: -17.073 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -6.816 tors. eta vs tors. theta energy: -14.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -250.227466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.227466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.227466 (E_RNA) where: Base-Base interactions energy: -179.397 where: short stacking energy: -73.273 Base-Backbone interact. energy: -0.007 local terms energy: -70.822969 where: bonds (distance) C4'-P energy: -13.536 bonds (distance) P-C4' energy: -14.448 flat angles C4'-P-C4' energy: -16.009 flat angles P-C4'-P energy: -6.408 tors. eta vs tors. theta energy: -20.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -242.466054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.466054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.466054 (E_RNA) where: Base-Base interactions energy: -167.542 where: short stacking energy: -57.764 Base-Backbone interact. energy: -0.064 local terms energy: -74.860480 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -12.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -232.761357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.761357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.761357 (E_RNA) where: Base-Base interactions energy: -167.593 where: short stacking energy: -66.308 Base-Backbone interact. energy: -0.004 local terms energy: -65.164797 where: bonds (distance) C4'-P energy: -13.722 bonds (distance) P-C4' energy: -11.991 flat angles C4'-P-C4' energy: -12.528 flat angles P-C4'-P energy: -9.252 tors. eta vs tors. theta energy: -17.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -240.659129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.659129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.659129 (E_RNA) where: Base-Base interactions energy: -171.093 where: short stacking energy: -72.634 Base-Backbone interact. energy: -0.002 local terms energy: -69.564169 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -14.857 flat angles C4'-P-C4' energy: -13.523 flat angles P-C4'-P energy: -8.355 tors. eta vs tors. theta energy: -19.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -228.514989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.514989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.514989 (E_RNA) where: Base-Base interactions energy: -158.803 where: short stacking energy: -62.135 Base-Backbone interact. energy: -0.140 local terms energy: -69.571565 where: bonds (distance) C4'-P energy: -15.372 bonds (distance) P-C4' energy: -12.511 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -7.950 tors. eta vs tors. theta energy: -17.152 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: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -73.422590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.422590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.422590 (E_RNA) where: Base-Base interactions energy: -28.029 where: short stacking energy: -14.524 Base-Backbone interact. energy: -0.287 local terms energy: -45.106216 where: bonds (distance) C4'-P energy: -12.334 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -14.152 flat angles P-C4'-P energy: -7.084 tors. eta vs tors. theta energy: 2.883 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: 5 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -267.971615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.971615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.971615 (E_RNA) where: Base-Base interactions energy: -185.665 where: short stacking energy: -70.492 Base-Backbone interact. energy: -0.062 local terms energy: -82.245449 where: bonds (distance) C4'-P energy: -16.748 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -10.134 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: 2, replica: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -281.336932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.336932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.336932 (E_RNA) where: Base-Base interactions energy: -202.361 where: short stacking energy: -79.699 Base-Backbone interact. energy: -0.053 local terms energy: -78.923505 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -17.046 flat angles P-C4'-P energy: -9.389 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: 3, replica: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -259.622487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.622487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.622487 (E_RNA) where: Base-Base interactions energy: -183.391 where: short stacking energy: -74.718 Base-Backbone interact. energy: -0.139 local terms energy: -76.092463 where: bonds (distance) C4'-P energy: -10.231 bonds (distance) P-C4' energy: -17.274 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -19.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -256.277092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.277092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.277092 (E_RNA) where: Base-Base interactions energy: -177.039 where: short stacking energy: -66.495 Base-Backbone interact. energy: -0.047 local terms energy: -79.190903 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -16.325 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -17.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -251.538482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.538482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.538482 (E_RNA) where: Base-Base interactions energy: -186.762 where: short stacking energy: -62.817 Base-Backbone interact. energy: -0.063 local terms energy: -64.713647 where: bonds (distance) C4'-P energy: -13.153 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -16.197 flat angles P-C4'-P energy: -6.358 tors. eta vs tors. theta energy: -14.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -241.188712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.188712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.188712 (E_RNA) where: Base-Base interactions energy: -169.965 where: short stacking energy: -68.793 Base-Backbone interact. energy: -0.001 local terms energy: -71.222476 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -13.746 flat angles C4'-P-C4' energy: -14.384 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: -19.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -243.469491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.469491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.469491 (E_RNA) where: Base-Base interactions energy: -178.472 where: short stacking energy: -63.530 Base-Backbone interact. energy: -0.020 local terms energy: -64.977970 where: bonds (distance) C4'-P energy: -13.485 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -11.919 flat angles P-C4'-P energy: -9.991 tors. eta vs tors. theta energy: -13.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -208.903152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.903152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.903152 (E_RNA) where: Base-Base interactions energy: -141.116 where: short stacking energy: -64.010 Base-Backbone interact. energy: -0.000 local terms energy: -67.787182 where: bonds (distance) C4'-P energy: -12.285 bonds (distance) P-C4' energy: -8.856 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -19.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -231.881372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.881372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.881372 (E_RNA) where: Base-Base interactions energy: -163.647 where: short stacking energy: -69.401 Base-Backbone interact. energy: -0.010 local terms energy: -68.224995 where: bonds (distance) C4'-P energy: -14.632 bonds (distance) P-C4' energy: -10.927 flat angles C4'-P-C4' energy: -16.026 flat angles P-C4'-P energy: -6.269 tors. eta vs tors. theta energy: -20.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -75.565064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.565064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.565064 (E_RNA) where: Base-Base interactions energy: -28.844 where: short stacking energy: -24.572 Base-Backbone interact. energy: -0.132 local terms energy: -46.588386 where: bonds (distance) C4'-P energy: -14.620 bonds (distance) P-C4' energy: -14.783 flat angles C4'-P-C4' energy: -13.799 flat angles P-C4'-P energy: -5.600 tors. eta vs tors. theta energy: 2.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -275.112702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.112702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.112702 (E_RNA) where: Base-Base interactions energy: -199.269 where: short stacking energy: -75.027 Base-Backbone interact. energy: -0.100 local terms energy: -75.744129 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -12.773 flat angles C4'-P-C4' energy: -17.344 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -21.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -259.843972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.843972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.843972 (E_RNA) where: Base-Base interactions energy: -180.879 where: short stacking energy: -74.588 Base-Backbone interact. energy: -0.007 local terms energy: -78.957940 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -16.405 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: -20.811 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: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -262.113790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.113790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.113790 (E_RNA) where: Base-Base interactions energy: -183.525 where: short stacking energy: -74.006 Base-Backbone interact. energy: -0.050 local terms energy: -78.538855 where: bonds (distance) C4'-P energy: -10.430 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -20.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -257.795661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.795661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.795661 (E_RNA) where: Base-Base interactions energy: -178.612 where: short stacking energy: -70.046 Base-Backbone interact. energy: -0.002 local terms energy: -79.182072 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -10.145 tors. eta vs tors. theta energy: -20.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -255.578248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.578248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.578248 (E_RNA) where: Base-Base interactions energy: -184.048 where: short stacking energy: -67.980 Base-Backbone interact. energy: -0.249 local terms energy: -71.281353 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -13.252 flat angles P-C4'-P energy: -11.974 tors. eta vs tors. theta energy: -15.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -245.340614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.340614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.340614 (E_RNA) where: Base-Base interactions energy: -171.711 where: short stacking energy: -67.320 Base-Backbone interact. energy: -0.003 local terms energy: -73.626414 where: bonds (distance) C4'-P energy: -14.479 bonds (distance) P-C4' energy: -12.988 flat angles C4'-P-C4' energy: -14.710 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -18.679 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: 7, replica: 3 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -237.370956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.370956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.370956 (E_RNA) where: Base-Base interactions energy: -172.829 where: short stacking energy: -65.642 Base-Backbone interact. energy: -0.148 local terms energy: -64.394073 where: bonds (distance) C4'-P energy: -10.795 bonds (distance) P-C4' energy: -11.145 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -7.024 tors. eta vs tors. theta energy: -19.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -232.999708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.999708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.999708 (E_RNA) where: Base-Base interactions energy: -159.383 where: short stacking energy: -63.580 Base-Backbone interact. energy: -0.009 local terms energy: -73.607552 where: bonds (distance) C4'-P energy: -12.020 bonds (distance) P-C4' energy: -14.519 flat angles C4'-P-C4' energy: -15.096 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -19.841 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: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -223.767049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.767049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.767049 (E_RNA) where: Base-Base interactions energy: -159.764 where: short stacking energy: -54.202 Base-Backbone interact. energy: -0.301 local terms energy: -63.702054 where: bonds (distance) C4'-P energy: -13.048 bonds (distance) P-C4' energy: -9.334 flat angles C4'-P-C4' energy: -15.876 flat angles P-C4'-P energy: -9.483 tors. eta vs tors. theta energy: -15.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -82.973757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.973757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.973757 (E_RNA) where: Base-Base interactions energy: -36.061 where: short stacking energy: -27.414 Base-Backbone interact. energy: -0.212 local terms energy: -46.700087 where: bonds (distance) C4'-P energy: -12.123 bonds (distance) P-C4' energy: -11.754 flat angles C4'-P-C4' energy: -11.948 flat angles P-C4'-P energy: -7.065 tors. eta vs tors. theta energy: -3.810 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: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -278.954959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.954959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.954959 (E_RNA) where: Base-Base interactions energy: -198.831 where: short stacking energy: -78.038 Base-Backbone interact. energy: -0.037 local terms energy: -80.087083 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -16.473 flat angles C4'-P-C4' energy: -14.691 flat angles P-C4'-P energy: -9.995 tors. eta vs tors. theta energy: -23.483 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: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -270.779648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.779648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.779648 (E_RNA) where: Base-Base interactions energy: -197.604 where: short stacking energy: -77.968 Base-Backbone interact. energy: -0.020 local terms energy: -73.155480 where: bonds (distance) C4'-P energy: -12.930 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -17.925 flat angles P-C4'-P energy: -5.331 tors. eta vs tors. theta energy: -21.610 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: 5 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -260.703313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.703313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.703313 (E_RNA) where: Base-Base interactions energy: -182.296 where: short stacking energy: -74.055 Base-Backbone interact. energy: -0.135 local terms energy: -78.272870 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -16.597 flat angles C4'-P-C4' energy: -14.627 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -18.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -250.950617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.950617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.950617 (E_RNA) where: Base-Base interactions energy: -188.948 where: short stacking energy: -67.432 Base-Backbone interact. energy: -0.034 local terms energy: -61.968396 where: bonds (distance) C4'-P energy: -8.169 bonds (distance) P-C4' energy: -13.618 flat angles C4'-P-C4' energy: -12.206 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -14.658 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: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -258.125853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.125853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.125853 (E_RNA) where: Base-Base interactions energy: -193.817 where: short stacking energy: -79.251 Base-Backbone interact. energy: 0.935 local terms energy: -65.243281 where: bonds (distance) C4'-P energy: -12.049 bonds (distance) P-C4' energy: -13.360 flat angles C4'-P-C4' energy: -13.912 flat angles P-C4'-P energy: -3.760 tors. eta vs tors. theta energy: -22.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -240.792191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.792191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.792191 (E_RNA) where: Base-Base interactions energy: -169.268 where: short stacking energy: -63.769 Base-Backbone interact. energy: -0.026 local terms energy: -71.498997 where: bonds (distance) C4'-P energy: -14.711 bonds (distance) P-C4' energy: -12.482 flat angles C4'-P-C4' energy: -16.384 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: -18.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -244.802495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.802495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.802495 (E_RNA) where: Base-Base interactions energy: -174.710 where: short stacking energy: -70.552 Base-Backbone interact. energy: -0.100 local terms energy: -69.992582 where: bonds (distance) C4'-P energy: -11.771 bonds (distance) P-C4' energy: -13.144 flat angles C4'-P-C4' energy: -13.397 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -22.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -232.519118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.519118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.519118 (E_RNA) where: Base-Base interactions energy: -155.720 where: short stacking energy: -60.721 Base-Backbone interact. energy: -0.022 local terms energy: -76.776426 where: bonds (distance) C4'-P energy: -13.537 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -8.365 tors. eta vs tors. theta energy: -21.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -237.739068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.739068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.739068 (E_RNA) where: Base-Base interactions energy: -164.246 where: short stacking energy: -69.549 Base-Backbone interact. energy: -0.091 local terms energy: -73.402291 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -13.069 flat angles C4'-P-C4' energy: -12.844 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -19.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -74.751506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.751506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.751506 (E_RNA) where: Base-Base interactions energy: -19.256 where: short stacking energy: -19.256 Base-Backbone interact. energy: -0.096 local terms energy: -55.399648 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -12.119 flat angles P-C4'-P energy: -7.979 tors. eta vs tors. theta energy: -2.344 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: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -266.371061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.371061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.371061 (E_RNA) where: Base-Base interactions energy: -199.928 where: short stacking energy: -78.784 Base-Backbone interact. energy: -0.006 local terms energy: -66.436385 where: bonds (distance) C4'-P energy: -11.320 bonds (distance) P-C4' energy: -12.939 flat angles C4'-P-C4' energy: -12.654 flat angles P-C4'-P energy: -8.960 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: 2, replica: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -267.512115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.512115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.512115 (E_RNA) where: Base-Base interactions energy: -197.400 where: short stacking energy: -69.415 Base-Backbone interact. energy: -0.115 local terms energy: -69.997656 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -14.305 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -5.082 tors. eta vs tors. theta energy: -18.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -250.878102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.878102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.878102 (E_RNA) where: Base-Base interactions energy: -176.627 where: short stacking energy: -67.774 Base-Backbone interact. energy: -0.027 local terms energy: -74.224023 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -13.951 flat angles C4'-P-C4' energy: -15.400 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -19.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -259.314513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.314513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.314513 (E_RNA) where: Base-Base interactions energy: -180.820 where: short stacking energy: -75.774 Base-Backbone interact. energy: -0.038 local terms energy: -78.456368 where: bonds (distance) C4'-P energy: -12.856 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -17.024 flat angles P-C4'-P energy: -10.952 tors. eta vs tors. theta energy: -20.657 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: 3 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -253.694046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.694046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.694046 (E_RNA) where: Base-Base interactions energy: -177.082 where: short stacking energy: -74.677 Base-Backbone interact. energy: -0.009 local terms energy: -76.603300 where: bonds (distance) C4'-P energy: -13.631 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -14.791 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -19.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -243.890432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.890432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.890432 (E_RNA) where: Base-Base interactions energy: -168.009 where: short stacking energy: -70.677 Base-Backbone interact. energy: -0.000 local terms energy: -75.880774 where: bonds (distance) C4'-P energy: -15.092 bonds (distance) P-C4' energy: -14.460 flat angles C4'-P-C4' energy: -13.815 flat angles P-C4'-P energy: -8.909 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: 7, replica: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -233.756101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.756101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.756101 (E_RNA) where: Base-Base interactions energy: -170.668 where: short stacking energy: -78.455 Base-Backbone interact. energy: -0.019 local terms energy: -63.068635 where: bonds (distance) C4'-P energy: -8.282 bonds (distance) P-C4' energy: -9.251 flat angles C4'-P-C4' energy: -13.961 flat angles P-C4'-P energy: -8.347 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: 8, replica: 4 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -233.976569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.976569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.976569 (E_RNA) where: Base-Base interactions energy: -178.891 where: short stacking energy: -66.801 Base-Backbone interact. energy: -0.214 local terms energy: -54.872008 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -10.481 flat angles C4'-P-C4' energy: -11.518 flat angles P-C4'-P energy: -3.893 tors. eta vs tors. theta energy: -14.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -227.723050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.723050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.723050 (E_RNA) where: Base-Base interactions energy: -153.675 where: short stacking energy: -63.082 Base-Backbone interact. energy: -0.003 local terms energy: -74.044698 where: bonds (distance) C4'-P energy: -10.998 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -15.491 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -19.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -74.830025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.830025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.830025 (E_RNA) where: Base-Base interactions energy: -26.938 where: short stacking energy: -22.840 Base-Backbone interact. energy: -0.207 local terms energy: -47.684581 where: bonds (distance) C4'-P energy: -11.704 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -12.864 flat angles P-C4'-P energy: -4.318 tors. eta vs tors. theta energy: -0.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -276.086214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.086214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.086214 (E_RNA) where: Base-Base interactions energy: -204.771 where: short stacking energy: -85.207 Base-Backbone interact. energy: -0.003 local terms energy: -71.311933 where: bonds (distance) C4'-P energy: -11.874 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -17.598 flat angles P-C4'-P energy: -6.024 tors. eta vs tors. theta energy: -19.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -274.820326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.820326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.820326 (E_RNA) where: Base-Base interactions energy: -197.690 where: short stacking energy: -68.211 Base-Backbone interact. energy: -0.154 local terms energy: -76.976257 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -8.482 tors. eta vs tors. theta energy: -17.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -253.002106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.002106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.002106 (E_RNA) where: Base-Base interactions energy: -173.357 where: short stacking energy: -74.496 Base-Backbone interact. energy: 0.539 local terms energy: -80.184562 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -13.676 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -22.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -252.359258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.359258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.359258 (E_RNA) where: Base-Base interactions energy: -178.027 where: short stacking energy: -73.953 Base-Backbone interact. energy: -0.014 local terms energy: -74.318192 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -14.332 flat angles C4'-P-C4' energy: -17.125 flat angles P-C4'-P energy: -11.250 tors. eta vs tors. theta energy: -18.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -250.299725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.299725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.299725 (E_RNA) where: Base-Base interactions energy: -175.794 where: short stacking energy: -74.352 Base-Backbone interact. energy: -0.005 local terms energy: -74.501098 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -13.342 flat angles C4'-P-C4' energy: -16.990 flat angles P-C4'-P energy: -9.650 tors. eta vs tors. theta energy: -20.830 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: 6, replica: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -251.918991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.918991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.918991 (E_RNA) where: Base-Base interactions energy: -171.470 where: short stacking energy: -72.904 Base-Backbone interact. energy: -0.074 local terms energy: -80.375729 where: bonds (distance) C4'-P energy: -15.514 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -20.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -241.021183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.021183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.021183 (E_RNA) where: Base-Base interactions energy: -162.699 where: short stacking energy: -66.739 Base-Backbone interact. energy: -0.003 local terms energy: -78.319014 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -19.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -210.904343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.904343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.904343 (E_RNA) where: Base-Base interactions energy: -139.688 where: short stacking energy: -55.478 Base-Backbone interact. energy: -0.518 local terms energy: -70.698451 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -14.627 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -11.463 tors. eta vs tors. theta energy: -16.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -205.641523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.641523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.641523 (E_RNA) where: Base-Base interactions energy: -144.504 where: short stacking energy: -54.363 Base-Backbone interact. energy: -0.768 local terms energy: -60.368905 where: bonds (distance) C4'-P energy: -11.226 bonds (distance) P-C4' energy: -11.725 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -13.439 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: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -83.355510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.355510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.355510 (E_RNA) where: Base-Base interactions energy: -27.596 where: short stacking energy: -17.893 Base-Backbone interact. energy: -0.161 local terms energy: -55.597803 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -7.075 tors. eta vs tors. theta energy: -1.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -283.055819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.055819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.055819 (E_RNA) where: Base-Base interactions energy: -212.495 where: short stacking energy: -71.375 Base-Backbone interact. energy: -0.146 local terms energy: -70.415019 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -11.047 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -4.322 tors. eta vs tors. theta energy: -20.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -272.356000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.356000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.356000 (E_RNA) where: Base-Base interactions energy: -200.358 where: short stacking energy: -79.863 Base-Backbone interact. energy: -0.005 local terms energy: -71.993292 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -13.409 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -5.437 tors. eta vs tors. theta energy: -19.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -256.214080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.214080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.214080 (E_RNA) where: Base-Base interactions energy: -176.121 where: short stacking energy: -73.125 Base-Backbone interact. energy: -0.030 local terms energy: -80.063042 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -15.195 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -21.048 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: 5 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -252.566702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.566702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.566702 (E_RNA) where: Base-Base interactions energy: -177.357 where: short stacking energy: -75.703 Base-Backbone interact. energy: -0.011 local terms energy: -75.199402 where: bonds (distance) C4'-P energy: -13.568 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -20.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -247.736329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.736329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.736329 (E_RNA) where: Base-Base interactions energy: -184.809 where: short stacking energy: -69.935 Base-Backbone interact. energy: 1.309 local terms energy: -64.236706 where: bonds (distance) C4'-P energy: -12.832 bonds (distance) P-C4' energy: -12.387 flat angles C4'-P-C4' energy: -12.094 flat angles P-C4'-P energy: -9.171 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: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -235.566379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.566379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.566379 (E_RNA) where: Base-Base interactions energy: -166.352 where: short stacking energy: -64.631 Base-Backbone interact. energy: -0.076 local terms energy: -69.138441 where: bonds (distance) C4'-P energy: -13.101 bonds (distance) P-C4' energy: -13.667 flat angles C4'-P-C4' energy: -14.573 flat angles P-C4'-P energy: -7.849 tors. eta vs tors. theta energy: -19.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -230.249254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.249254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.249254 (E_RNA) where: Base-Base interactions energy: -161.257 where: short stacking energy: -65.684 Base-Backbone interact. energy: -0.170 local terms energy: -68.821908 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -12.408 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -13.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -235.053217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.053217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.053217 (E_RNA) where: Base-Base interactions energy: -166.722 where: short stacking energy: -57.437 Base-Backbone interact. energy: -0.145 local terms energy: -68.185751 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -16.473 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: 4 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -209.326882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.326882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.326882 (E_RNA) where: Base-Base interactions energy: -148.604 where: short stacking energy: -52.615 Base-Backbone interact. energy: -0.066 local terms energy: -60.656880 where: bonds (distance) C4'-P energy: -13.366 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -4.711 tors. eta vs tors. theta energy: -12.935 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: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -72.343525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.343525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.343525 (E_RNA) where: Base-Base interactions energy: -28.615 where: short stacking energy: -27.596 Base-Backbone interact. energy: -0.210 local terms energy: -43.518159 where: bonds (distance) C4'-P energy: -7.409 bonds (distance) P-C4' energy: -15.544 flat angles C4'-P-C4' energy: -10.018 flat angles P-C4'-P energy: -9.477 tors. eta vs tors. theta energy: -1.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -287.413900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.413900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.413900 (E_RNA) where: Base-Base interactions energy: -212.067 where: short stacking energy: -75.173 Base-Backbone interact. energy: -0.170 local terms energy: -75.176747 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -14.704 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -12.297 tors. eta vs tors. theta energy: -16.380 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: 425 Temperature: 0.950000 Total energy: -261.017284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.017284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.017284 (E_RNA) where: Base-Base interactions energy: -183.920 where: short stacking energy: -76.161 Base-Backbone interact. energy: -0.001 local terms energy: -77.096971 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -15.202 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -21.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -263.622863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.622863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.622863 (E_RNA) where: Base-Base interactions energy: -185.647 where: short stacking energy: -74.118 Base-Backbone interact. energy: -0.699 local terms energy: -77.276103 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -21.568 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: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -251.325077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.325077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.325077 (E_RNA) where: Base-Base interactions energy: -177.405 where: short stacking energy: -67.764 Base-Backbone interact. energy: 0.015 local terms energy: -73.935615 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -15.790 flat angles C4'-P-C4' energy: -13.189 flat angles P-C4'-P energy: -9.405 tors. eta vs tors. theta energy: -21.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -247.310023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.310023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.310023 (E_RNA) where: Base-Base interactions energy: -172.188 where: short stacking energy: -67.386 Base-Backbone interact. energy: -0.069 local terms energy: -75.052971 where: bonds (distance) C4'-P energy: -9.437 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -18.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -246.719584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.719584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.719584 (E_RNA) where: Base-Base interactions energy: -180.794 where: short stacking energy: -79.585 Base-Backbone interact. energy: -0.004 local terms energy: -65.922375 where: bonds (distance) C4'-P energy: -7.910 bonds (distance) P-C4' energy: -12.571 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: -19.546 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: 10 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -210.554894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.554894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.554894 (E_RNA) where: Base-Base interactions energy: -143.856 where: short stacking energy: -58.289 Base-Backbone interact. energy: -0.033 local terms energy: -66.666306 where: bonds (distance) C4'-P energy: -14.549 bonds (distance) P-C4' energy: -14.025 flat angles C4'-P-C4' energy: -13.304 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -15.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -240.304230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.304230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.304230 (E_RNA) where: Base-Base interactions energy: -167.584 where: short stacking energy: -62.632 Base-Backbone interact. energy: -0.014 local terms energy: -72.705705 where: bonds (distance) C4'-P energy: -14.392 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -15.714 flat angles P-C4'-P energy: -7.741 tors. eta vs tors. theta energy: -18.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -237.663784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.663784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.663784 (E_RNA) where: Base-Base interactions energy: -170.513 where: short stacking energy: -61.558 Base-Backbone interact. energy: -0.085 local terms energy: -67.065712 where: bonds (distance) C4'-P energy: -13.283 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -14.058 flat angles P-C4'-P energy: -7.491 tors. eta vs tors. theta energy: -16.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -89.770300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.770300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.770300 (E_RNA) where: Base-Base interactions energy: -35.157 where: short stacking energy: -30.414 Base-Backbone interact. energy: -0.424 local terms energy: -54.188826 where: bonds (distance) C4'-P energy: -9.855 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -5.102 tors. eta vs tors. theta energy: -7.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -280.370847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.370847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.370847 (E_RNA) where: Base-Base interactions energy: -206.726 where: short stacking energy: -72.610 Base-Backbone interact. energy: -0.099 local terms energy: -73.545666 where: bonds (distance) C4'-P energy: -15.106 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -17.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -262.436236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.436236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.436236 (E_RNA) where: Base-Base interactions energy: -183.690 where: short stacking energy: -75.101 Base-Backbone interact. energy: -0.030 local terms energy: -78.716411 where: bonds (distance) C4'-P energy: -13.779 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -15.708 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -20.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -253.508001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.508001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.508001 (E_RNA) where: Base-Base interactions energy: -178.069 where: short stacking energy: -68.164 Base-Backbone interact. energy: -0.037 local terms energy: -75.401517 where: bonds (distance) C4'-P energy: -14.274 bonds (distance) P-C4' energy: -13.033 flat angles C4'-P-C4' energy: -16.736 flat angles P-C4'-P energy: -11.612 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: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -253.683328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.683328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.683328 (E_RNA) where: Base-Base interactions energy: -178.289 where: short stacking energy: -73.955 Base-Backbone interact. energy: -0.001 local terms energy: -75.393226 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -12.706 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -20.723 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: 5, replica: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -251.610454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.610454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.610454 (E_RNA) where: Base-Base interactions energy: -182.567 where: short stacking energy: -66.614 Base-Backbone interact. energy: -0.007 local terms energy: -69.036938 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -12.219 flat angles C4'-P-C4' energy: -14.137 flat angles P-C4'-P energy: -8.857 tors. eta vs tors. theta energy: -18.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -251.270401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.270401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.270401 (E_RNA) where: Base-Base interactions energy: -178.655 where: short stacking energy: -76.173 Base-Backbone interact. energy: -0.000 local terms energy: -72.614490 where: bonds (distance) C4'-P energy: -9.458 bonds (distance) P-C4' energy: -13.785 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -19.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -241.120714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.120714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.120714 (E_RNA) where: Base-Base interactions energy: -173.242 where: short stacking energy: -71.683 Base-Backbone interact. energy: -0.101 local terms energy: -67.778360 where: bonds (distance) C4'-P energy: -12.344 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -10.632 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -18.904 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: 426 Temperature: 1.250000 Total energy: -238.957448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.957448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.957448 (E_RNA) where: Base-Base interactions energy: -174.281 where: short stacking energy: -68.253 Base-Backbone interact. energy: -0.282 local terms energy: -64.394457 where: bonds (distance) C4'-P energy: -12.807 bonds (distance) P-C4' energy: -14.872 flat angles C4'-P-C4' energy: -14.040 flat angles P-C4'-P energy: -6.268 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: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -234.067861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.067861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.067861 (E_RNA) where: Base-Base interactions energy: -174.090 where: short stacking energy: -65.072 Base-Backbone interact. energy: -0.213 local terms energy: -59.765312 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -5.582 flat angles C4'-P-C4' energy: -11.339 flat angles P-C4'-P energy: -11.448 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: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -80.583319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.583319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.583319 (E_RNA) where: Base-Base interactions energy: -32.537 where: short stacking energy: -32.537 Base-Backbone interact. energy: -0.258 local terms energy: -47.788543 where: bonds (distance) C4'-P energy: -9.768 bonds (distance) P-C4' energy: -10.395 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -6.556 tors. eta vs tors. theta energy: -5.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -285.109486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.109486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.109486 (E_RNA) where: Base-Base interactions energy: -211.772 where: short stacking energy: -71.154 Base-Backbone interact. energy: -0.172 local terms energy: -73.166177 where: bonds (distance) C4'-P energy: -13.302 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -14.241 flat angles P-C4'-P energy: -8.961 tors. eta vs tors. theta energy: -18.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -256.601952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.601952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.601952 (E_RNA) where: Base-Base interactions energy: -173.137 where: short stacking energy: -74.594 Base-Backbone interact. energy: -0.604 local terms energy: -82.861136 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -22.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -254.176121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.176121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.176121 (E_RNA) where: Base-Base interactions energy: -178.824 where: short stacking energy: -69.133 Base-Backbone interact. energy: -0.089 local terms energy: -75.263276 where: bonds (distance) C4'-P energy: -13.133 bonds (distance) P-C4' energy: -16.013 flat angles C4'-P-C4' energy: -14.959 flat angles P-C4'-P energy: -11.819 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: 4, replica: 5 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -260.328690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.328690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.328690 (E_RNA) where: Base-Base interactions energy: -179.199 where: short stacking energy: -71.698 Base-Backbone interact. energy: -0.001 local terms energy: -81.128594 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -9.419 tors. eta vs tors. theta energy: -20.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -254.922536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.922536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.922536 (E_RNA) where: Base-Base interactions energy: -176.159 where: short stacking energy: -74.526 Base-Backbone interact. energy: -0.157 local terms energy: -78.605618 where: bonds (distance) C4'-P energy: -13.181 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -12.718 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: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -245.014990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.014990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.014990 (E_RNA) where: Base-Base interactions energy: -175.114 where: short stacking energy: -73.343 Base-Backbone interact. energy: -0.058 local terms energy: -69.843154 where: bonds (distance) C4'-P energy: -6.592 bonds (distance) P-C4' energy: -15.040 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -21.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -237.167170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.167170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.167170 (E_RNA) where: Base-Base interactions energy: -166.929 where: short stacking energy: -63.396 Base-Backbone interact. energy: -0.022 local terms energy: -70.216234 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -14.472 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -7.094 tors. eta vs tors. theta energy: -18.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -228.356696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.356696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.356696 (E_RNA) where: Base-Base interactions energy: -167.664 where: short stacking energy: -62.958 Base-Backbone interact. energy: -0.127 local terms energy: -60.565965 where: bonds (distance) C4'-P energy: -7.131 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -9.173 flat angles P-C4'-P energy: -7.766 tors. eta vs tors. theta energy: -18.142 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: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -192.935723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.935723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.935723 (E_RNA) where: Base-Base interactions energy: -142.599 where: short stacking energy: -53.477 Base-Backbone interact. energy: -0.080 local terms energy: -50.257109 where: bonds (distance) C4'-P energy: -8.369 bonds (distance) P-C4' energy: -11.235 flat angles C4'-P-C4' energy: -9.680 flat angles P-C4'-P energy: -9.058 tors. eta vs tors. theta energy: -11.915 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: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -74.687436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.687436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.687436 (E_RNA) where: Base-Base interactions energy: -37.516 where: short stacking energy: -19.868 Base-Backbone interact. energy: -0.029 local terms energy: -37.142457 where: bonds (distance) C4'-P energy: -8.539 bonds (distance) P-C4' energy: -10.872 flat angles C4'-P-C4' energy: -6.858 flat angles P-C4'-P energy: -9.585 tors. eta vs tors. theta energy: -1.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -278.920680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.920680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.920680 (E_RNA) where: Base-Base interactions energy: -205.569 where: short stacking energy: -72.698 Base-Backbone interact. energy: -0.100 local terms energy: -73.251679 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -13.705 flat angles C4'-P-C4' energy: -15.905 flat angles P-C4'-P energy: -9.706 tors. eta vs tors. theta energy: -18.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -254.100155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.100155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.100155 (E_RNA) where: Base-Base interactions energy: -178.756 where: short stacking energy: -77.548 Base-Backbone interact. energy: -0.002 local terms energy: -75.342001 where: bonds (distance) C4'-P energy: -9.284 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -16.097 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -23.175 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: 3, replica: 5 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -252.195522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.195522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.195522 (E_RNA) where: Base-Base interactions energy: -177.063 where: short stacking energy: -80.076 Base-Backbone interact. energy: -0.002 local terms energy: -75.130804 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -10.101 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -12.642 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: 4, replica: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -254.493948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.493948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.493948 (E_RNA) where: Base-Base interactions energy: -177.199 where: short stacking energy: -71.344 Base-Backbone interact. energy: -0.010 local terms energy: -77.284420 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -15.870 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -19.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -245.743772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.743772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.743772 (E_RNA) where: Base-Base interactions energy: -174.625 where: short stacking energy: -77.024 Base-Backbone interact. energy: -0.025 local terms energy: -71.093829 where: bonds (distance) C4'-P energy: -9.259 bonds (distance) P-C4' energy: -13.451 flat angles C4'-P-C4' energy: -17.320 flat angles P-C4'-P energy: -10.403 tors. eta vs tors. theta energy: -20.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -242.856629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.856629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.856629 (E_RNA) where: Base-Base interactions energy: -175.916 where: short stacking energy: -72.158 Base-Backbone interact. energy: -0.481 local terms energy: -66.459722 where: bonds (distance) C4'-P energy: -12.194 bonds (distance) P-C4' energy: -13.869 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -0.560 tors. eta vs tors. theta energy: -22.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -239.167550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.167550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.167550 (E_RNA) where: Base-Base interactions energy: -177.330 where: short stacking energy: -63.897 Base-Backbone interact. energy: -0.105 local terms energy: -61.732384 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -11.783 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -12.523 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: 10 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -215.175651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.175651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.175651 (E_RNA) where: Base-Base interactions energy: -152.620 where: short stacking energy: -52.759 Base-Backbone interact. energy: -0.182 local terms energy: -62.373856 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -15.719 flat angles P-C4'-P energy: -8.003 tors. eta vs tors. theta energy: -10.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -207.939693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.939693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.939693 (E_RNA) where: Base-Base interactions energy: -143.115 where: short stacking energy: -51.761 Base-Backbone interact. energy: -0.177 local terms energy: -64.647418 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -13.772 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -8.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -86.562601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.562601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.562601 (E_RNA) where: Base-Base interactions energy: -47.949 where: short stacking energy: -23.126 Base-Backbone interact. energy: -0.295 local terms energy: -38.318255 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -8.926 flat angles C4'-P-C4' energy: -13.420 flat angles P-C4'-P energy: -0.660 tors. eta vs tors. theta energy: -0.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -269.641359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.641359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.641359 (E_RNA) where: Base-Base interactions energy: -192.318 where: short stacking energy: -81.037 Base-Backbone interact. energy: -0.150 local terms energy: -77.174080 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -16.209 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -20.059 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: 3 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -255.430110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.430110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.430110 (E_RNA) where: Base-Base interactions energy: -185.458 where: short stacking energy: -77.791 Base-Backbone interact. energy: 0.628 local terms energy: -70.600066 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -13.523 flat angles C4'-P-C4' energy: -14.655 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -18.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -263.539875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.539875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.539875 (E_RNA) where: Base-Base interactions energy: -180.466 where: short stacking energy: -74.618 Base-Backbone interact. energy: -0.242 local terms energy: -82.831487 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -23.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -248.806543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.806543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.806543 (E_RNA) where: Base-Base interactions energy: -179.366 where: short stacking energy: -68.173 Base-Backbone interact. energy: -0.002 local terms energy: -69.439049 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -15.488 flat angles P-C4'-P energy: -7.416 tors. eta vs tors. theta energy: -16.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -250.719783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.719783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.719783 (E_RNA) where: Base-Base interactions energy: -181.313 where: short stacking energy: -73.572 Base-Backbone interact. energy: -0.005 local terms energy: -69.402493 where: bonds (distance) C4'-P energy: -11.139 bonds (distance) P-C4' energy: -10.730 flat angles C4'-P-C4' energy: -17.978 flat angles P-C4'-P energy: -8.152 tors. eta vs tors. theta energy: -21.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -252.436194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.436194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.436194 (E_RNA) where: Base-Base interactions energy: -177.456 where: short stacking energy: -71.802 Base-Backbone interact. energy: -0.051 local terms energy: -74.929266 where: bonds (distance) C4'-P energy: -13.481 bonds (distance) P-C4' energy: -16.471 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -19.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -242.466864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.466864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.466864 (E_RNA) where: Base-Base interactions energy: -182.551 where: short stacking energy: -75.279 Base-Backbone interact. energy: -0.090 local terms energy: -59.825877 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -10.376 flat angles C4'-P-C4' energy: -8.611 flat angles P-C4'-P energy: -7.028 tors. eta vs tors. theta energy: -20.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -223.507211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.507211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.507211 (E_RNA) where: Base-Base interactions energy: -154.899 where: short stacking energy: -67.879 Base-Backbone interact. energy: -0.171 local terms energy: -68.437474 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -12.867 flat angles C4'-P-C4' energy: -14.268 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -14.775 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: 9, replica: 4 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -206.299702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.299702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.299702 (E_RNA) where: Base-Base interactions energy: -143.145 where: short stacking energy: -57.848 Base-Backbone interact. energy: -0.109 local terms energy: -63.045763 where: bonds (distance) C4'-P energy: -11.262 bonds (distance) P-C4' energy: -15.727 flat angles C4'-P-C4' energy: -11.807 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -14.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -86.403276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -86.403276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -86.403276 (E_RNA) where: Base-Base interactions energy: -33.015 where: short stacking energy: -33.015 Base-Backbone interact. energy: -0.348 local terms energy: -53.040064 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -10.870 flat angles P-C4'-P energy: -9.545 tors. eta vs tors. theta energy: -4.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -264.486929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.486929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.486929 (E_RNA) where: Base-Base interactions energy: -187.438 where: short stacking energy: -75.715 Base-Backbone interact. energy: -0.382 local terms energy: -76.666805 where: bonds (distance) C4'-P energy: -15.498 bonds (distance) P-C4' energy: -11.981 flat angles C4'-P-C4' energy: -16.974 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -21.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -258.829405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.829405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.829405 (E_RNA) where: Base-Base interactions energy: -178.841 where: short stacking energy: -73.317 Base-Backbone interact. energy: -0.001 local terms energy: -79.987551 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -15.420 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -21.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -262.642074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.642074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.642074 (E_RNA) where: Base-Base interactions energy: -181.301 where: short stacking energy: -74.162 Base-Backbone interact. energy: 0.365 local terms energy: -81.705639 where: bonds (distance) C4'-P energy: -14.881 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -22.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -254.705639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.705639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.705639 (E_RNA) where: Base-Base interactions energy: -182.163 where: short stacking energy: -70.873 Base-Backbone interact. energy: -0.047 local terms energy: -72.496368 where: bonds (distance) C4'-P energy: -11.808 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -16.200 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -19.868 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: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -246.328224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.328224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.328224 (E_RNA) where: Base-Base interactions energy: -174.962 where: short stacking energy: -69.301 Base-Backbone interact. energy: -0.376 local terms energy: -70.989671 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -13.521 flat angles C4'-P-C4' energy: -12.712 flat angles P-C4'-P energy: -10.107 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: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -244.555775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.555775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.555775 (E_RNA) where: Base-Base interactions energy: -172.032 where: short stacking energy: -70.278 Base-Backbone interact. energy: -0.113 local terms energy: -72.410485 where: bonds (distance) C4'-P energy: -11.275 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -15.826 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -19.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -233.058773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.058773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.058773 (E_RNA) where: Base-Base interactions energy: -163.472 where: short stacking energy: -65.443 Base-Backbone interact. energy: 1.823 local terms energy: -71.409248 where: bonds (distance) C4'-P energy: -11.340 bonds (distance) P-C4' energy: -12.316 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -11.915 tors. eta vs tors. theta energy: -16.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -238.446887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.446887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.446887 (E_RNA) where: Base-Base interactions energy: -174.038 where: short stacking energy: -63.829 Base-Backbone interact. energy: -0.197 local terms energy: -64.212132 where: bonds (distance) C4'-P energy: -8.870 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -12.713 flat angles P-C4'-P energy: -7.335 tors. eta vs tors. theta energy: -17.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -235.384431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.384431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.384431 (E_RNA) where: Base-Base interactions energy: -177.810 where: short stacking energy: -73.569 Base-Backbone interact. energy: -0.641 local terms energy: -56.933230 where: bonds (distance) C4'-P energy: -12.709 bonds (distance) P-C4' energy: -6.900 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -2.542 tors. eta vs tors. theta energy: -19.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -85.365606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.365606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.365606 (E_RNA) where: Base-Base interactions energy: -43.731 where: short stacking energy: -39.140 Base-Backbone interact. energy: -2.464 local terms energy: -39.170577 where: bonds (distance) C4'-P energy: -4.862 bonds (distance) P-C4' energy: -9.844 flat angles C4'-P-C4' energy: -13.593 flat angles P-C4'-P energy: -5.279 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: 2 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -270.744908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.744908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.744908 (E_RNA) where: Base-Base interactions energy: -189.391 where: short stacking energy: -77.660 Base-Backbone interact. energy: -0.110 local terms energy: -81.243669 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -15.495 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -10.495 tors. eta vs tors. theta energy: -21.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -255.477122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.477122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.477122 (E_RNA) where: Base-Base interactions energy: -181.712 where: short stacking energy: -64.879 Base-Backbone interact. energy: -0.185 local terms energy: -73.580376 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -11.178 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: 3, replica: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -254.132521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.132521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.132521 (E_RNA) where: Base-Base interactions energy: -177.248 where: short stacking energy: -73.005 Base-Backbone interact. energy: -0.582 local terms energy: -76.302118 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -16.198 flat angles C4'-P-C4' energy: -16.290 flat angles P-C4'-P energy: -9.561 tors. eta vs tors. theta energy: -18.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -253.765764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.765764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.765764 (E_RNA) where: Base-Base interactions energy: -181.685 where: short stacking energy: -74.297 Base-Backbone interact. energy: -0.045 local terms energy: -72.035889 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -14.834 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -15.877 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: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -255.454200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.454200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.454200 (E_RNA) where: Base-Base interactions energy: -182.627 where: short stacking energy: -75.818 Base-Backbone interact. energy: -0.505 local terms energy: -72.321693 where: bonds (distance) C4'-P energy: -13.689 bonds (distance) P-C4' energy: -15.614 flat angles C4'-P-C4' energy: -11.666 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -20.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -245.652591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.652591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.652591 (E_RNA) where: Base-Base interactions energy: -182.987 where: short stacking energy: -70.194 Base-Backbone interact. energy: -0.146 local terms energy: -62.518977 where: bonds (distance) C4'-P energy: -11.988 bonds (distance) P-C4' energy: -13.097 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -7.851 tors. eta vs tors. theta energy: -13.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -238.996513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.996513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.996513 (E_RNA) where: Base-Base interactions energy: -169.650 where: short stacking energy: -72.260 Base-Backbone interact. energy: 0.735 local terms energy: -70.081270 where: bonds (distance) C4'-P energy: -11.586 bonds (distance) P-C4' energy: -13.122 flat angles C4'-P-C4' energy: -10.311 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -22.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -215.095390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.095390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.095390 (E_RNA) where: Base-Base interactions energy: -144.053 where: short stacking energy: -60.796 Base-Backbone interact. energy: -0.046 local terms energy: -70.996704 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -13.505 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -11.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -235.007277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.007277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.007277 (E_RNA) where: Base-Base interactions energy: -171.122 where: short stacking energy: -65.853 Base-Backbone interact. energy: -0.103 local terms energy: -63.782225 where: bonds (distance) C4'-P energy: -12.850 bonds (distance) P-C4' energy: -10.929 flat angles C4'-P-C4' energy: -12.325 flat angles P-C4'-P energy: -10.494 tors. eta vs tors. theta energy: -17.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -76.040240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.040240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.040240 (E_RNA) where: Base-Base interactions energy: -36.980 where: short stacking energy: -25.509 Base-Backbone interact. energy: 0.130 local terms energy: -39.190671 where: bonds (distance) C4'-P energy: -12.569 bonds (distance) P-C4' energy: -12.302 flat angles C4'-P-C4' energy: -9.295 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: 3.834 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: 1, replica: 2 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -267.260629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.260629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.260629 (E_RNA) where: Base-Base interactions energy: -193.350 where: short stacking energy: -71.066 Base-Backbone interact. energy: -0.103 local terms energy: -73.807339 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -15.192 flat angles C4'-P-C4' energy: -13.747 flat angles P-C4'-P energy: -10.957 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: 2, replica: 9 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -265.765205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.765205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.765205 (E_RNA) where: Base-Base interactions energy: -192.366 where: short stacking energy: -68.767 Base-Backbone interact. energy: -0.260 local terms energy: -73.139168 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -10.122 tors. eta vs tors. theta energy: -15.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -255.924533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.924533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.924533 (E_RNA) where: Base-Base interactions energy: -188.825 where: short stacking energy: -67.902 Base-Backbone interact. energy: -0.184 local terms energy: -66.915667 where: bonds (distance) C4'-P energy: -11.602 bonds (distance) P-C4' energy: -14.032 flat angles C4'-P-C4' energy: -14.888 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: -17.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -254.007446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.007446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.007446 (E_RNA) where: Base-Base interactions energy: -178.578 where: short stacking energy: -77.995 Base-Backbone interact. energy: -0.040 local terms energy: -75.390188 where: bonds (distance) C4'-P energy: -11.966 bonds (distance) P-C4' energy: -14.342 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -11.443 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: 5, replica: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -242.124567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.124567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.124567 (E_RNA) where: Base-Base interactions energy: -170.758 where: short stacking energy: -59.560 Base-Backbone interact. energy: -0.113 local terms energy: -71.253100 where: bonds (distance) C4'-P energy: -14.004 bonds (distance) P-C4' energy: -13.509 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -15.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -241.093419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.093419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.093419 (E_RNA) where: Base-Base interactions energy: -169.664 where: short stacking energy: -66.765 Base-Backbone interact. energy: -0.104 local terms energy: -71.325425 where: bonds (distance) C4'-P energy: -9.905 bonds (distance) P-C4' energy: -16.855 flat angles C4'-P-C4' energy: -13.935 flat angles P-C4'-P energy: -9.297 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: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -244.039562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.039562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.039562 (E_RNA) where: Base-Base interactions energy: -174.522 where: short stacking energy: -71.097 Base-Backbone interact. energy: -0.185 local terms energy: -69.332034 where: bonds (distance) C4'-P energy: -12.586 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -14.081 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -17.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -240.046798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.046798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.046798 (E_RNA) where: Base-Base interactions energy: -170.085 where: short stacking energy: -60.740 Base-Backbone interact. energy: -0.022 local terms energy: -69.939350 where: bonds (distance) C4'-P energy: -12.401 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -14.906 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -19.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -228.176206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.176206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.176206 (E_RNA) where: Base-Base interactions energy: -167.012 where: short stacking energy: -59.968 Base-Backbone interact. energy: -0.127 local terms energy: -61.036848 where: bonds (distance) C4'-P energy: -5.607 bonds (distance) P-C4' energy: -14.366 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -16.086 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: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -87.709486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -87.709486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -87.709486 (E_RNA) where: Base-Base interactions energy: -32.689 where: short stacking energy: -31.261 Base-Backbone interact. energy: 0.828 local terms energy: -55.848796 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -12.502 flat angles C4'-P-C4' energy: -12.715 flat angles P-C4'-P energy: -5.272 tors. eta vs tors. theta energy: -8.727 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: 2 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -270.323164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.323164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.323164 (E_RNA) where: Base-Base interactions energy: -194.441 where: short stacking energy: -76.726 Base-Backbone interact. energy: -0.059 local terms energy: -75.822782 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -13.399 flat angles P-C4'-P energy: -9.078 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: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -261.139583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.139583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.139583 (E_RNA) where: Base-Base interactions energy: -181.534 where: short stacking energy: -76.911 Base-Backbone interact. energy: 0.381 local terms energy: -79.987079 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -16.323 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -21.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -259.496043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.496043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.496043 (E_RNA) where: Base-Base interactions energy: -191.767 where: short stacking energy: -68.728 Base-Backbone interact. energy: -0.107 local terms energy: -67.622251 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -14.728 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -6.514 tors. eta vs tors. theta energy: -15.693 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: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -252.433376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.433376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.433376 (E_RNA) where: Base-Base interactions energy: -175.837 where: short stacking energy: -62.501 Base-Backbone interact. energy: -0.141 local terms energy: -76.455155 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -15.517 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -15.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -247.855127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.855127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.855127 (E_RNA) where: Base-Base interactions energy: -176.147 where: short stacking energy: -67.943 Base-Backbone interact. energy: -0.392 local terms energy: -71.316078 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -14.893 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -18.494 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: 433 Temperature: 1.150000 Total energy: -246.506556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.506556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.506556 (E_RNA) where: Base-Base interactions energy: -169.500 where: short stacking energy: -72.141 Base-Backbone interact. energy: -0.103 local terms energy: -76.903227 where: bonds (distance) C4'-P energy: -15.896 bonds (distance) P-C4' energy: -15.179 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: -20.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -241.907279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.907279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.907279 (E_RNA) where: Base-Base interactions energy: -168.678 where: short stacking energy: -67.078 Base-Backbone interact. energy: -0.005 local terms energy: -73.224024 where: bonds (distance) C4'-P energy: -11.314 bonds (distance) P-C4' energy: -15.366 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -20.252 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: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -227.905095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.905095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.905095 (E_RNA) where: Base-Base interactions energy: -163.158 where: short stacking energy: -61.234 Base-Backbone interact. energy: -0.132 local terms energy: -64.615424 where: bonds (distance) C4'-P energy: -10.563 bonds (distance) P-C4' energy: -12.785 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -12.584 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: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -204.600422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.600422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.600422 (E_RNA) where: Base-Base interactions energy: -149.963 where: short stacking energy: -61.152 Base-Backbone interact. energy: -0.041 local terms energy: -54.596254 where: bonds (distance) C4'-P energy: -12.913 bonds (distance) P-C4' energy: -11.311 flat angles C4'-P-C4' energy: -11.273 flat angles P-C4'-P energy: -5.564 tors. eta vs tors. theta energy: -13.534 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: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -77.840582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.840582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.840582 (E_RNA) where: Base-Base interactions energy: -35.985 where: short stacking energy: -35.985 Base-Backbone interact. energy: -0.127 local terms energy: -41.729058 where: bonds (distance) C4'-P energy: -11.767 bonds (distance) P-C4' energy: -6.290 flat angles C4'-P-C4' energy: -13.487 flat angles P-C4'-P energy: -7.109 tors. eta vs tors. theta energy: -3.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -263.719171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.719171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.719171 (E_RNA) where: Base-Base interactions energy: -190.686 where: short stacking energy: -72.721 Base-Backbone interact. energy: -0.053 local terms energy: -72.979924 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -15.219 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -5.318 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: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -266.517768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.517768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.517768 (E_RNA) where: Base-Base interactions energy: -184.974 where: short stacking energy: -76.231 Base-Backbone interact. energy: -0.029 local terms energy: -81.514882 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -15.557 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -21.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -263.901528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.901528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.901528 (E_RNA) where: Base-Base interactions energy: -189.466 where: short stacking energy: -65.110 Base-Backbone interact. energy: -0.500 local terms energy: -73.935008 where: bonds (distance) C4'-P energy: -13.889 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -17.032 flat angles P-C4'-P energy: -8.568 tors. eta vs tors. theta energy: -17.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -252.596482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.596482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.596482 (E_RNA) where: Base-Base interactions energy: -183.462 where: short stacking energy: -64.872 Base-Backbone interact. energy: -0.162 local terms energy: -68.972616 where: bonds (distance) C4'-P energy: -11.260 bonds (distance) P-C4' energy: -12.946 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -11.668 tors. eta vs tors. theta energy: -16.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -246.394813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.394813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.394813 (E_RNA) where: Base-Base interactions energy: -177.077 where: short stacking energy: -76.129 Base-Backbone interact. energy: -0.006 local terms energy: -69.311603 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -14.479 flat angles C4'-P-C4' energy: -11.419 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -19.046 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: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -239.571038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.571038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.571038 (E_RNA) where: Base-Base interactions energy: -173.056 where: short stacking energy: -75.616 Base-Backbone interact. energy: -0.064 local terms energy: -66.451155 where: bonds (distance) C4'-P energy: -10.591 bonds (distance) P-C4' energy: -10.134 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -10.376 tors. eta vs tors. theta energy: -20.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -248.164222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.164222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.164222 (E_RNA) where: Base-Base interactions energy: -176.345 where: short stacking energy: -68.338 Base-Backbone interact. energy: -0.137 local terms energy: -71.682189 where: bonds (distance) C4'-P energy: -12.527 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -14.464 flat angles P-C4'-P energy: -10.648 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: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -234.586213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.586213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.586213 (E_RNA) where: Base-Base interactions energy: -165.412 where: short stacking energy: -67.420 Base-Backbone interact. energy: -0.029 local terms energy: -69.145100 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -10.145 flat angles C4'-P-C4' energy: -14.832 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: -18.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -235.424540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.424540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.424540 (E_RNA) where: Base-Base interactions energy: -168.326 where: short stacking energy: -60.722 Base-Backbone interact. energy: -0.182 local terms energy: -66.915989 where: bonds (distance) C4'-P energy: -9.911 bonds (distance) P-C4' energy: -11.078 flat angles C4'-P-C4' energy: -15.499 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -18.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -78.618348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.618348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.618348 (E_RNA) where: Base-Base interactions energy: -38.556 where: short stacking energy: -22.227 Base-Backbone interact. energy: -0.310 local terms energy: -39.752522 where: bonds (distance) C4'-P energy: -13.652 bonds (distance) P-C4' energy: -11.977 flat angles C4'-P-C4' energy: -9.992 flat angles P-C4'-P energy: -5.028 tors. eta vs tors. theta energy: 0.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -263.386019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.386019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.386019 (E_RNA) where: Base-Base interactions energy: -192.055 where: short stacking energy: -79.013 Base-Backbone interact. energy: -0.096 local terms energy: -71.234753 where: bonds (distance) C4'-P energy: -12.666 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -13.117 flat angles P-C4'-P energy: -11.159 tors. eta vs tors. theta energy: -19.367 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: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -267.302632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.302632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.302632 (E_RNA) where: Base-Base interactions energy: -187.486 where: short stacking energy: -75.119 Base-Backbone interact. energy: -0.090 local terms energy: -79.726031 where: bonds (distance) C4'-P energy: -15.581 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -19.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -256.458960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.458960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.458960 (E_RNA) where: Base-Base interactions energy: -186.839 where: short stacking energy: -63.744 Base-Backbone interact. energy: -0.167 local terms energy: -69.452560 where: bonds (distance) C4'-P energy: -16.288 bonds (distance) P-C4' energy: -12.750 flat angles C4'-P-C4' energy: -13.932 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -17.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -254.264745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.264745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.264745 (E_RNA) where: Base-Base interactions energy: -179.782 where: short stacking energy: -73.744 Base-Backbone interact. energy: -0.034 local terms energy: -74.448628 where: bonds (distance) C4'-P energy: -13.192 bonds (distance) P-C4' energy: -14.306 flat angles C4'-P-C4' energy: -14.674 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -20.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -249.280721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.280721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.280721 (E_RNA) where: Base-Base interactions energy: -181.171 where: short stacking energy: -70.363 Base-Backbone interact. energy: -0.178 local terms energy: -67.932072 where: bonds (distance) C4'-P energy: -12.852 bonds (distance) P-C4' energy: -15.004 flat angles C4'-P-C4' energy: -13.149 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -16.874 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: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -250.517307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.517307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.517307 (E_RNA) where: Base-Base interactions energy: -178.979 where: short stacking energy: -68.433 Base-Backbone interact. energy: -0.034 local terms energy: -71.504712 where: bonds (distance) C4'-P energy: -12.506 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -14.230 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -16.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -217.593883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.593883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.593883 (E_RNA) where: Base-Base interactions energy: -159.548 where: short stacking energy: -53.288 Base-Backbone interact. energy: 0.462 local terms energy: -58.508145 where: bonds (distance) C4'-P energy: -10.820 bonds (distance) P-C4' energy: -13.570 flat angles C4'-P-C4' energy: -10.701 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -13.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -235.631414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.631414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.631414 (E_RNA) where: Base-Base interactions energy: -167.554 where: short stacking energy: -66.369 Base-Backbone interact. energy: -0.108 local terms energy: -67.968783 where: bonds (distance) C4'-P energy: -9.301 bonds (distance) P-C4' energy: -16.054 flat angles C4'-P-C4' energy: -13.439 flat angles P-C4'-P energy: -9.161 tors. eta vs tors. theta energy: -20.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -215.339465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.339465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.339465 (E_RNA) where: Base-Base interactions energy: -149.293 where: short stacking energy: -67.426 Base-Backbone interact. energy: -0.472 local terms energy: -65.574709 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -12.596 flat angles C4'-P-C4' energy: -12.819 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: -15.718 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: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -72.782352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -72.782352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -72.782352 (E_RNA) where: Base-Base interactions energy: -34.427 where: short stacking energy: -29.306 Base-Backbone interact. energy: -0.828 local terms energy: -37.526871 where: bonds (distance) C4'-P energy: -12.277 bonds (distance) P-C4' energy: -12.740 flat angles C4'-P-C4' energy: -12.574 flat angles P-C4'-P energy: -3.381 tors. eta vs tors. theta energy: 3.445 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: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -267.312992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.312992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.312992 (E_RNA) where: Base-Base interactions energy: -188.229 where: short stacking energy: -72.882 Base-Backbone interact. energy: -0.127 local terms energy: -78.956882 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -16.747 flat angles P-C4'-P energy: -8.597 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: 2, replica: 2 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -259.799682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.799682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.799682 (E_RNA) where: Base-Base interactions energy: -189.585 where: short stacking energy: -78.231 Base-Backbone interact. energy: -0.009 local terms energy: -70.205088 where: bonds (distance) C4'-P energy: -12.207 bonds (distance) P-C4' energy: -11.976 flat angles C4'-P-C4' energy: -14.169 flat angles P-C4'-P energy: -9.592 tors. eta vs tors. theta energy: -22.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -259.682122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.682122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.682122 (E_RNA) where: Base-Base interactions energy: -184.425 where: short stacking energy: -63.950 Base-Backbone interact. energy: -0.105 local terms energy: -75.152065 where: bonds (distance) C4'-P energy: -13.490 bonds (distance) P-C4' energy: -14.199 flat angles C4'-P-C4' energy: -15.670 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -18.834 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: 4 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -254.269679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.269679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.269679 (E_RNA) where: Base-Base interactions energy: -183.440 where: short stacking energy: -73.426 Base-Backbone interact. energy: -0.059 local terms energy: -70.770122 where: bonds (distance) C4'-P energy: -13.412 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -13.496 flat angles P-C4'-P energy: -6.767 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: 5, replica: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -241.415512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.415512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.415512 (E_RNA) where: Base-Base interactions energy: -165.836 where: short stacking energy: -70.646 Base-Backbone interact. energy: -0.218 local terms energy: -75.361531 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -12.534 flat angles C4'-P-C4' energy: -15.555 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -19.008 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: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -239.143133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.143133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.143133 (E_RNA) where: Base-Base interactions energy: -168.888 where: short stacking energy: -61.746 Base-Backbone interact. energy: -0.188 local terms energy: -70.066729 where: bonds (distance) C4'-P energy: -14.252 bonds (distance) P-C4' energy: -11.597 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -15.414 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: 6 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -233.027527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.027527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.027527 (E_RNA) where: Base-Base interactions energy: -167.270 where: short stacking energy: -62.525 Base-Backbone interact. energy: -0.024 local terms energy: -65.733479 where: bonds (distance) C4'-P energy: -10.390 bonds (distance) P-C4' energy: -17.072 flat angles C4'-P-C4' energy: -12.612 flat angles P-C4'-P energy: -7.306 tors. eta vs tors. theta energy: -18.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -239.866729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.866729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.866729 (E_RNA) where: Base-Base interactions energy: -171.015 where: short stacking energy: -67.560 Base-Backbone interact. energy: -0.074 local terms energy: -68.777523 where: bonds (distance) C4'-P energy: -10.489 bonds (distance) P-C4' energy: -12.370 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -17.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -226.374972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.374972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.374972 (E_RNA) where: Base-Base interactions energy: -159.316 where: short stacking energy: -61.690 Base-Backbone interact. energy: -0.055 local terms energy: -67.004788 where: bonds (distance) C4'-P energy: -13.726 bonds (distance) P-C4' energy: -14.240 flat angles C4'-P-C4' energy: -13.467 flat angles P-C4'-P energy: -5.635 tors. eta vs tors. theta energy: -19.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -73.960255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -73.960255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -73.960255 (E_RNA) where: Base-Base interactions energy: -21.746 where: short stacking energy: -18.907 Base-Backbone interact. energy: -0.074 local terms energy: -52.140515 where: bonds (distance) C4'-P energy: -10.489 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -12.407 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -1.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -260.480851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.480851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.480851 (E_RNA) where: Base-Base interactions energy: -182.189 where: short stacking energy: -74.513 Base-Backbone interact. energy: -0.078 local terms energy: -78.214680 where: bonds (distance) C4'-P energy: -10.252 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -12.894 flat angles P-C4'-P energy: -13.709 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: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -262.398338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.398338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.398338 (E_RNA) where: Base-Base interactions energy: -193.795 where: short stacking energy: -71.680 Base-Backbone interact. energy: -0.084 local terms energy: -68.519721 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -12.623 flat angles C4'-P-C4' energy: -10.496 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -18.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -259.959259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.959259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.959259 (E_RNA) where: Base-Base interactions energy: -184.398 where: short stacking energy: -74.797 Base-Backbone interact. energy: -0.204 local terms energy: -75.357877 where: bonds (distance) C4'-P energy: -13.466 bonds (distance) P-C4' energy: -14.663 flat angles C4'-P-C4' energy: -14.307 flat angles P-C4'-P energy: -12.946 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: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -260.584525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.584525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.584525 (E_RNA) where: Base-Base interactions energy: -193.582 where: short stacking energy: -71.238 Base-Backbone interact. energy: -0.107 local terms energy: -66.894993 where: bonds (distance) C4'-P energy: -15.064 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -15.157 flat angles P-C4'-P energy: -3.307 tors. eta vs tors. theta energy: -16.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -248.211942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.211942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.211942 (E_RNA) where: Base-Base interactions energy: -173.180 where: short stacking energy: -73.176 Base-Backbone interact. energy: 0.068 local terms energy: -75.099358 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -13.674 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -18.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -249.160144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.160144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.160144 (E_RNA) where: Base-Base interactions energy: -181.061 where: short stacking energy: -73.105 Base-Backbone interact. energy: -0.003 local terms energy: -68.096758 where: bonds (distance) C4'-P energy: -13.962 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -13.197 flat angles P-C4'-P energy: -5.825 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: 7, replica: 9 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -242.131654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.131654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.131654 (E_RNA) where: Base-Base interactions energy: -172.245 where: short stacking energy: -66.497 Base-Backbone interact. energy: -0.055 local terms energy: -69.831015 where: bonds (distance) C4'-P energy: -9.688 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -13.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -232.062815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.062815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.062815 (E_RNA) where: Base-Base interactions energy: -161.632 where: short stacking energy: -64.383 Base-Backbone interact. energy: -0.045 local terms energy: -70.385197 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -11.309 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -17.005 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: 437 Temperature: 1.300000 Total energy: -230.793064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.793064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.793064 (E_RNA) where: Base-Base interactions energy: -162.124 where: short stacking energy: -68.559 Base-Backbone interact. energy: -0.108 local terms energy: -68.561220 where: bonds (distance) C4'-P energy: -12.290 bonds (distance) P-C4' energy: -13.307 flat angles C4'-P-C4' energy: -15.129 flat angles P-C4'-P energy: -8.602 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: 10, replica: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -78.599144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.599144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.599144 (E_RNA) where: Base-Base interactions energy: -31.471 where: short stacking energy: -27.122 Base-Backbone interact. energy: 0.666 local terms energy: -47.793778 where: bonds (distance) C4'-P energy: -17.291 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -9.216 flat angles P-C4'-P energy: -6.678 tors. eta vs tors. theta energy: 1.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -261.650515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.650515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.650515 (E_RNA) where: Base-Base interactions energy: -189.356 where: short stacking energy: -62.590 Base-Backbone interact. energy: -0.031 local terms energy: -72.263715 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -14.014 flat angles C4'-P-C4' energy: -13.658 flat angles P-C4'-P energy: -9.601 tors. eta vs tors. theta energy: -17.129 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: 438 Temperature: 0.950000 Total energy: -264.152169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.152169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.152169 (E_RNA) where: Base-Base interactions energy: -194.087 where: short stacking energy: -74.235 Base-Backbone interact. energy: -0.215 local terms energy: -69.849800 where: bonds (distance) C4'-P energy: -15.515 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -10.689 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -20.054 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: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -265.853865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.853865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.853865 (E_RNA) where: Base-Base interactions energy: -189.120 where: short stacking energy: -75.896 Base-Backbone interact. energy: -0.048 local terms energy: -76.685848 where: bonds (distance) C4'-P energy: -16.909 bonds (distance) P-C4' energy: -15.961 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -20.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -252.188334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.188334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.188334 (E_RNA) where: Base-Base interactions energy: -182.604 where: short stacking energy: -74.115 Base-Backbone interact. energy: -0.373 local terms energy: -69.211773 where: bonds (distance) C4'-P energy: -12.132 bonds (distance) P-C4' energy: -11.492 flat angles C4'-P-C4' energy: -14.115 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -19.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -246.524341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.524341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.524341 (E_RNA) where: Base-Base interactions energy: -170.141 where: short stacking energy: -69.235 Base-Backbone interact. energy: -0.001 local terms energy: -76.382704 where: bonds (distance) C4'-P energy: -14.496 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -15.674 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -22.627 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: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -251.574956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.574956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.574956 (E_RNA) where: Base-Base interactions energy: -180.804 where: short stacking energy: -68.645 Base-Backbone interact. energy: -0.628 local terms energy: -70.142316 where: bonds (distance) C4'-P energy: -13.717 bonds (distance) P-C4' energy: -13.411 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -9.917 tors. eta vs tors. theta energy: -19.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -239.630633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.630633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.630633 (E_RNA) where: Base-Base interactions energy: -173.772 where: short stacking energy: -64.632 Base-Backbone interact. energy: -0.143 local terms energy: -65.715042 where: bonds (distance) C4'-P energy: -13.170 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: -11.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -234.621768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.621768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.621768 (E_RNA) where: Base-Base interactions energy: -170.101 where: short stacking energy: -60.476 Base-Backbone interact. energy: -0.103 local terms energy: -64.418158 where: bonds (distance) C4'-P energy: -9.590 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -15.212 flat angles P-C4'-P energy: -7.335 tors. eta vs tors. theta energy: -14.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -236.522569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.522569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.522569 (E_RNA) where: Base-Base interactions energy: -170.516 where: short stacking energy: -71.209 Base-Backbone interact. energy: 0.605 local terms energy: -66.611409 where: bonds (distance) C4'-P energy: -9.338 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -6.980 flat angles P-C4'-P energy: -11.218 tors. eta vs tors. theta energy: -20.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -75.098763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.098763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.098763 (E_RNA) where: Base-Base interactions energy: -27.886 where: short stacking energy: -24.333 Base-Backbone interact. energy: 0.680 local terms energy: -47.892828 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -11.829 flat angles C4'-P-C4' energy: -13.173 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -0.174 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: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -269.706535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.706535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.706535 (E_RNA) where: Base-Base interactions energy: -196.344 where: short stacking energy: -78.964 Base-Backbone interact. energy: -0.008 local terms energy: -73.355031 where: bonds (distance) C4'-P energy: -17.059 bonds (distance) P-C4' energy: -14.394 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -4.252 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: 2, replica: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -258.507082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.507082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.507082 (E_RNA) where: Base-Base interactions energy: -186.232 where: short stacking energy: -74.862 Base-Backbone interact. energy: -0.064 local terms energy: -72.211125 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -15.980 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -6.673 tors. eta vs tors. theta energy: -19.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -261.194232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.194232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.194232 (E_RNA) where: Base-Base interactions energy: -194.377 where: short stacking energy: -77.157 Base-Backbone interact. energy: -0.369 local terms energy: -66.448629 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -14.127 flat angles C4'-P-C4' energy: -12.086 flat angles P-C4'-P energy: -4.053 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: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -254.431097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.431097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.431097 (E_RNA) where: Base-Base interactions energy: -177.886 where: short stacking energy: -69.310 Base-Backbone interact. energy: -0.078 local terms energy: -76.467171 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -15.227 flat angles P-C4'-P energy: -10.969 tors. eta vs tors. theta energy: -20.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -244.724899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.724899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.724899 (E_RNA) where: Base-Base interactions energy: -179.064 where: short stacking energy: -64.224 Base-Backbone interact. energy: 0.228 local terms energy: -65.888531 where: bonds (distance) C4'-P energy: -11.657 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -14.539 flat angles P-C4'-P energy: -6.161 tors. eta vs tors. theta energy: -17.104 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: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -241.143573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.143573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.143573 (E_RNA) where: Base-Base interactions energy: -172.373 where: short stacking energy: -63.140 Base-Backbone interact. energy: -0.099 local terms energy: -68.671876 where: bonds (distance) C4'-P energy: -14.467 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -14.756 flat angles P-C4'-P energy: -9.725 tors. eta vs tors. theta energy: -14.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -243.256916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.256916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.256916 (E_RNA) where: Base-Base interactions energy: -177.691 where: short stacking energy: -71.064 Base-Backbone interact. energy: -0.718 local terms energy: -64.847606 where: bonds (distance) C4'-P energy: -12.514 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -11.774 flat angles P-C4'-P energy: -6.972 tors. eta vs tors. theta energy: -18.655 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: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -234.495835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.495835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.495835 (E_RNA) where: Base-Base interactions energy: -168.355 where: short stacking energy: -65.192 Base-Backbone interact. energy: -0.321 local terms energy: -65.820387 where: bonds (distance) C4'-P energy: -13.141 bonds (distance) P-C4' energy: -13.964 flat angles C4'-P-C4' energy: -13.447 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -15.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -217.382690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.382690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.382690 (E_RNA) where: Base-Base interactions energy: -155.735 where: short stacking energy: -68.865 Base-Backbone interact. energy: 0.449 local terms energy: -62.096285 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -14.982 flat angles C4'-P-C4' energy: -12.862 flat angles P-C4'-P energy: -2.224 tors. eta vs tors. theta energy: -15.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -75.923437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.923437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.923437 (E_RNA) where: Base-Base interactions energy: -25.438 where: short stacking energy: -21.056 Base-Backbone interact. energy: -0.116 local terms energy: -50.369259 where: bonds (distance) C4'-P energy: -15.560 bonds (distance) P-C4' energy: -12.573 flat angles C4'-P-C4' energy: -10.023 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -1.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -273.534211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.534211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.534211 (E_RNA) where: Base-Base interactions energy: -204.171 where: short stacking energy: -79.291 Base-Backbone interact. energy: -0.008 local terms energy: -69.354999 where: bonds (distance) C4'-P energy: -10.881 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -13.269 flat angles P-C4'-P energy: -8.355 tors. eta vs tors. theta energy: -19.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -264.774899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.774899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.774899 (E_RNA) where: Base-Base interactions energy: -190.196 where: short stacking energy: -73.020 Base-Backbone interact. energy: -0.080 local terms energy: -74.498448 where: bonds (distance) C4'-P energy: -12.413 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: -20.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -253.717192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.717192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.717192 (E_RNA) where: Base-Base interactions energy: -177.021 where: short stacking energy: -75.294 Base-Backbone interact. energy: -0.006 local terms energy: -76.690240 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -15.368 flat angles C4'-P-C4' energy: -12.209 flat angles P-C4'-P energy: -11.789 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: 4, replica: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -262.062673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.062673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.062673 (E_RNA) where: Base-Base interactions energy: -190.163 where: short stacking energy: -73.823 Base-Backbone interact. energy: -0.572 local terms energy: -71.328344 where: bonds (distance) C4'-P energy: -10.810 bonds (distance) P-C4' energy: -15.070 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -7.305 tors. eta vs tors. theta energy: -23.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -245.970782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.970782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.970782 (E_RNA) where: Base-Base interactions energy: -175.031 where: short stacking energy: -62.203 Base-Backbone interact. energy: -0.192 local terms energy: -70.747479 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -14.831 flat angles C4'-P-C4' energy: -15.265 flat angles P-C4'-P energy: -10.648 tors. eta vs tors. theta energy: -13.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -245.845845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.845845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.845845 (E_RNA) where: Base-Base interactions energy: -173.628 where: short stacking energy: -70.038 Base-Backbone interact. energy: -0.000 local terms energy: -72.217510 where: bonds (distance) C4'-P energy: -14.603 bonds (distance) P-C4' energy: -14.596 flat angles C4'-P-C4' energy: -13.478 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: -20.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -237.433670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.433670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.433670 (E_RNA) where: Base-Base interactions energy: -168.956 where: short stacking energy: -72.326 Base-Backbone interact. energy: -0.009 local terms energy: -68.467985 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -10.078 flat angles P-C4'-P energy: -9.684 tors. eta vs tors. theta energy: -19.904 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: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -237.116752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.116752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.116752 (E_RNA) where: Base-Base interactions energy: -170.463 where: short stacking energy: -62.145 Base-Backbone interact. energy: -0.138 local terms energy: -66.515792 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -13.170 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -7.216 tors. eta vs tors. theta energy: -13.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -85.674973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.674973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.674973 (E_RNA) where: Base-Base interactions energy: -37.258 where: short stacking energy: -21.620 Base-Backbone interact. energy: -0.115 local terms energy: -48.302586 where: bonds (distance) C4'-P energy: -11.868 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -10.117 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: -0.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -203.097282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.097282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.097282 (E_RNA) where: Base-Base interactions energy: -147.278 where: short stacking energy: -60.239 Base-Backbone interact. energy: 0.163 local terms energy: -55.982084 where: bonds (distance) C4'-P energy: -9.302 bonds (distance) P-C4' energy: -11.249 flat angles C4'-P-C4' energy: -12.846 flat angles P-C4'-P energy: -8.506 tors. eta vs tors. theta energy: -14.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -262.088405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.088405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.088405 (E_RNA) where: Base-Base interactions energy: -185.852 where: short stacking energy: -72.683 Base-Backbone interact. energy: -0.076 local terms energy: -76.159910 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -15.377 flat angles P-C4'-P energy: -7.246 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: 2, replica: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -267.015002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.015002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.015002 (E_RNA) where: Base-Base interactions energy: -194.689 where: short stacking energy: -77.952 Base-Backbone interact. energy: -0.176 local terms energy: -72.149281 where: bonds (distance) C4'-P energy: -12.319 bonds (distance) P-C4' energy: -14.257 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -5.787 tors. eta vs tors. theta energy: -21.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -260.121602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.121602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.121602 (E_RNA) where: Base-Base interactions energy: -187.097 where: short stacking energy: -77.442 Base-Backbone interact. energy: -0.004 local terms energy: -73.019839 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -16.905 flat angles C4'-P-C4' energy: -13.111 flat angles P-C4'-P energy: -8.228 tors. eta vs tors. theta energy: -21.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -255.011810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.011810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.011810 (E_RNA) where: Base-Base interactions energy: -184.191 where: short stacking energy: -69.544 Base-Backbone interact. energy: -0.179 local terms energy: -70.642135 where: bonds (distance) C4'-P energy: -13.858 bonds (distance) P-C4' energy: -11.683 flat angles C4'-P-C4' energy: -17.716 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -13.632 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: 441 Temperature: 1.100000 Total energy: -262.200777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.200777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.200777 (E_RNA) where: Base-Base interactions energy: -187.521 where: short stacking energy: -75.691 Base-Backbone interact. energy: -0.022 local terms energy: -74.657237 where: bonds (distance) C4'-P energy: -14.545 bonds (distance) P-C4' energy: -15.620 flat angles C4'-P-C4' energy: -16.307 flat angles P-C4'-P energy: -7.698 tors. eta vs tors. theta energy: -20.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -250.668974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.668974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.668974 (E_RNA) where: Base-Base interactions energy: -176.201 where: short stacking energy: -75.778 Base-Backbone interact. energy: -0.214 local terms energy: -74.253768 where: bonds (distance) C4'-P energy: -13.188 bonds (distance) P-C4' energy: -13.655 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -12.138 tors. eta vs tors. theta energy: -19.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -241.879211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.879211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.879211 (E_RNA) where: Base-Base interactions energy: -170.838 where: short stacking energy: -67.157 Base-Backbone interact. energy: -0.004 local terms energy: -71.037253 where: bonds (distance) C4'-P energy: -13.863 bonds (distance) P-C4' energy: -12.323 flat angles C4'-P-C4' energy: -15.868 flat angles P-C4'-P energy: -10.900 tors. eta vs tors. theta energy: -18.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -247.666465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.666465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.666465 (E_RNA) where: Base-Base interactions energy: -182.520 where: short stacking energy: -70.253 Base-Backbone interact. energy: -0.002 local terms energy: -65.144129 where: bonds (distance) C4'-P energy: -11.929 bonds (distance) P-C4' energy: -14.260 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -6.038 tors. eta vs tors. theta energy: -17.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -89.402585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.402585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.402585 (E_RNA) where: Base-Base interactions energy: -40.447 where: short stacking energy: -35.475 Base-Backbone interact. energy: -0.874 local terms energy: -48.082351 where: bonds (distance) C4'-P energy: -10.476 bonds (distance) P-C4' energy: -11.468 flat angles C4'-P-C4' energy: -11.312 flat angles P-C4'-P energy: -7.501 tors. eta vs tors. theta energy: -7.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -195.210334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.210334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.210334 (E_RNA) where: Base-Base interactions energy: -134.201 where: short stacking energy: -45.248 Base-Backbone interact. energy: -0.285 local terms energy: -60.724742 where: bonds (distance) C4'-P energy: -10.250 bonds (distance) P-C4' energy: -11.899 flat angles C4'-P-C4' energy: -10.866 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -13.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -269.402030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.402030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.402030 (E_RNA) where: Base-Base interactions energy: -182.782 where: short stacking energy: -74.242 Base-Backbone interact. energy: -0.492 local terms energy: -86.127334 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -16.746 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -20.478 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: 10 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -268.172133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.172133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.172133 (E_RNA) where: Base-Base interactions energy: -199.225 where: short stacking energy: -78.641 Base-Backbone interact. energy: -0.590 local terms energy: -68.357035 where: bonds (distance) C4'-P energy: -12.420 bonds (distance) P-C4' energy: -13.956 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -5.242 tors. eta vs tors. theta energy: -20.727 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: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -256.486278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.486278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.486278 (E_RNA) where: Base-Base interactions energy: -181.406 where: short stacking energy: -70.812 Base-Backbone interact. energy: -0.057 local terms energy: -75.023084 where: bonds (distance) C4'-P energy: -11.917 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -17.510 flat angles P-C4'-P energy: -6.051 tors. eta vs tors. theta energy: -22.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -248.118327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.118327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.118327 (E_RNA) where: Base-Base interactions energy: -182.305 where: short stacking energy: -68.645 Base-Backbone interact. energy: -0.107 local terms energy: -65.706041 where: bonds (distance) C4'-P energy: -12.153 bonds (distance) P-C4' energy: -13.299 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -6.714 tors. eta vs tors. theta energy: -16.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -246.928053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.928053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.928053 (E_RNA) where: Base-Base interactions energy: -172.860 where: short stacking energy: -72.309 Base-Backbone interact. energy: 0.643 local terms energy: -74.711504 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -13.526 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -20.308 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: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -248.333750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.333750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.333750 (E_RNA) where: Base-Base interactions energy: -175.211 where: short stacking energy: -68.850 Base-Backbone interact. energy: 1.356 local terms energy: -74.478781 where: bonds (distance) C4'-P energy: -11.791 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -20.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -237.162919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.162919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.162919 (E_RNA) where: Base-Base interactions energy: -177.691 where: short stacking energy: -69.308 Base-Backbone interact. energy: -0.001 local terms energy: -59.470773 where: bonds (distance) C4'-P energy: -10.349 bonds (distance) P-C4' energy: -13.599 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: 0.013 tors. eta vs tors. theta energy: -18.176 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: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -224.626742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.626742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.626742 (E_RNA) where: Base-Base interactions energy: -164.650 where: short stacking energy: -53.557 Base-Backbone interact. energy: 1.587 local terms energy: -61.564306 where: bonds (distance) C4'-P energy: -12.924 bonds (distance) P-C4' energy: -12.287 flat angles C4'-P-C4' energy: -9.156 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -15.501 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: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -235.235804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.235804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.235804 (E_RNA) where: Base-Base interactions energy: -168.670 where: short stacking energy: -63.709 Base-Backbone interact. energy: -0.012 local terms energy: -66.554063 where: bonds (distance) C4'-P energy: -10.407 bonds (distance) P-C4' energy: -13.891 flat angles C4'-P-C4' energy: -12.784 flat angles P-C4'-P energy: -12.190 tors. eta vs tors. theta energy: -17.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -83.207543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.207543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.207543 (E_RNA) where: Base-Base interactions energy: -32.092 where: short stacking energy: -32.092 Base-Backbone interact. energy: 0.638 local terms energy: -51.753517 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -13.474 flat angles C4'-P-C4' energy: -9.382 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -0.873 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: 4 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -258.657170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.657170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.657170 (E_RNA) where: Base-Base interactions energy: -184.212 where: short stacking energy: -78.261 Base-Backbone interact. energy: -0.098 local terms energy: -74.346997 where: bonds (distance) C4'-P energy: -11.847 bonds (distance) P-C4' energy: -15.163 flat angles C4'-P-C4' energy: -14.382 flat angles P-C4'-P energy: -13.020 tors. eta vs tors. theta energy: -19.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -264.017869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.017869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.017869 (E_RNA) where: Base-Base interactions energy: -193.415 where: short stacking energy: -72.139 Base-Backbone interact. energy: -0.597 local terms energy: -70.005052 where: bonds (distance) C4'-P energy: -13.163 bonds (distance) P-C4' energy: -13.881 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -7.542 tors. eta vs tors. theta energy: -20.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -261.822188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.822188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.822188 (E_RNA) where: Base-Base interactions energy: -187.842 where: short stacking energy: -74.930 Base-Backbone interact. energy: -0.299 local terms energy: -73.681961 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -13.690 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -4.543 tors. eta vs tors. theta energy: -21.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -251.913343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.913343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.913343 (E_RNA) where: Base-Base interactions energy: -175.488 where: short stacking energy: -66.657 Base-Backbone interact. energy: -0.028 local terms energy: -76.397529 where: bonds (distance) C4'-P energy: -17.460 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: -15.493 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: 1 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -240.448214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.448214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.448214 (E_RNA) where: Base-Base interactions energy: -170.689 where: short stacking energy: -68.618 Base-Backbone interact. energy: -0.086 local terms energy: -69.673517 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -16.676 flat angles C4'-P-C4' energy: -11.826 flat angles P-C4'-P energy: -8.387 tors. eta vs tors. theta energy: -20.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -237.370645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.370645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.370645 (E_RNA) where: Base-Base interactions energy: -162.891 where: short stacking energy: -66.014 Base-Backbone interact. energy: -0.568 local terms energy: -73.911045 where: bonds (distance) C4'-P energy: -13.509 bonds (distance) P-C4' energy: -13.813 flat angles C4'-P-C4' energy: -13.909 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -19.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -238.928673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.928673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.928673 (E_RNA) where: Base-Base interactions energy: -168.580 where: short stacking energy: -75.587 Base-Backbone interact. energy: -0.043 local terms energy: -70.305818 where: bonds (distance) C4'-P energy: -13.309 bonds (distance) P-C4' energy: -11.404 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -16.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -234.573822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.573822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.573822 (E_RNA) where: Base-Base interactions energy: -167.162 where: short stacking energy: -64.709 Base-Backbone interact. energy: -0.003 local terms energy: -67.408600 where: bonds (distance) C4'-P energy: -14.947 bonds (distance) P-C4' energy: -14.795 flat angles C4'-P-C4' energy: -13.853 flat angles P-C4'-P energy: -2.958 tors. eta vs tors. theta energy: -20.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -232.861353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.861353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.861353 (E_RNA) where: Base-Base interactions energy: -167.186 where: short stacking energy: -64.699 Base-Backbone interact. energy: -0.062 local terms energy: -65.613064 where: bonds (distance) C4'-P energy: -12.207 bonds (distance) P-C4' energy: -14.893 flat angles C4'-P-C4' energy: -13.676 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -14.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -82.195711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.195711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.195711 (E_RNA) where: Base-Base interactions energy: -32.655 where: short stacking energy: -32.655 Base-Backbone interact. energy: -0.091 local terms energy: -49.450522 where: bonds (distance) C4'-P energy: -10.120 bonds (distance) P-C4' energy: -14.477 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -3.254 tors. eta vs tors. theta energy: -5.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -261.471969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.471969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.471969 (E_RNA) where: Base-Base interactions energy: -184.582 where: short stacking energy: -78.536 Base-Backbone interact. energy: -0.005 local terms energy: -76.885352 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -15.568 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -10.142 tors. eta vs tors. theta energy: -21.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -266.055218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.055218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.055218 (E_RNA) where: Base-Base interactions energy: -182.108 where: short stacking energy: -73.485 Base-Backbone interact. energy: -0.100 local terms energy: -83.847081 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -21.074 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: 10 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -250.071252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.071252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.071252 (E_RNA) where: Base-Base interactions energy: -169.881 where: short stacking energy: -75.832 Base-Backbone interact. energy: -0.000 local terms energy: -80.190327 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -15.338 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -19.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -251.409433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.409433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.409433 (E_RNA) where: Base-Base interactions energy: -183.280 where: short stacking energy: -65.569 Base-Backbone interact. energy: -0.191 local terms energy: -67.938990 where: bonds (distance) C4'-P energy: -14.412 bonds (distance) P-C4' energy: -12.455 flat angles C4'-P-C4' energy: -13.009 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -15.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -241.497644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.497644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.497644 (E_RNA) where: Base-Base interactions energy: -168.038 where: short stacking energy: -71.800 Base-Backbone interact. energy: -0.047 local terms energy: -73.412741 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -14.484 flat angles P-C4'-P energy: -7.087 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: 6, replica: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -252.295136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.295136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.295136 (E_RNA) where: Base-Base interactions energy: -177.328 where: short stacking energy: -76.810 Base-Backbone interact. energy: -0.279 local terms energy: -74.688185 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -16.166 flat angles P-C4'-P energy: -7.807 tors. eta vs tors. theta energy: -21.972 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: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -238.198536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.198536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.198536 (E_RNA) where: Base-Base interactions energy: -162.706 where: short stacking energy: -63.747 Base-Backbone interact. energy: -0.013 local terms energy: -75.479297 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -12.927 flat angles P-C4'-P energy: -11.142 tors. eta vs tors. theta energy: -17.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -225.411727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.411727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.411727 (E_RNA) where: Base-Base interactions energy: -159.277 where: short stacking energy: -62.798 Base-Backbone interact. energy: -0.004 local terms energy: -66.130930 where: bonds (distance) C4'-P energy: -12.563 bonds (distance) P-C4' energy: -12.519 flat angles C4'-P-C4' energy: -15.021 flat angles P-C4'-P energy: -8.223 tors. eta vs tors. theta energy: -17.805 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: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -222.531162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.531162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.531162 (E_RNA) where: Base-Base interactions energy: -158.984 where: short stacking energy: -66.951 Base-Backbone interact. energy: -0.074 local terms energy: -63.472998 where: bonds (distance) C4'-P energy: -9.390 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -14.874 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -14.439 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: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -93.189532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.189532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.189532 (E_RNA) where: Base-Base interactions energy: -39.106 where: short stacking energy: -39.106 Base-Backbone interact. energy: -0.082 local terms energy: -54.001581 where: bonds (distance) C4'-P energy: -11.151 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -4.373 tors. eta vs tors. theta energy: -5.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -263.312984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.312984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.312984 (E_RNA) where: Base-Base interactions energy: -186.388 where: short stacking energy: -76.401 Base-Backbone interact. energy: -0.482 local terms energy: -76.443174 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -13.673 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -12.659 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: 2, replica: 10 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -258.164430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.164430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.164430 (E_RNA) where: Base-Base interactions energy: -177.515 where: short stacking energy: -76.472 Base-Backbone interact. energy: -0.124 local terms energy: -80.525495 where: bonds (distance) C4'-P energy: -15.216 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -13.680 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -21.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -255.351150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.351150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.351150 (E_RNA) where: Base-Base interactions energy: -176.241 where: short stacking energy: -73.421 Base-Backbone interact. energy: -0.010 local terms energy: -79.100718 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -18.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -247.780119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.780119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.780119 (E_RNA) where: Base-Base interactions energy: -172.431 where: short stacking energy: -68.756 Base-Backbone interact. energy: -0.097 local terms energy: -75.252453 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -16.437 flat angles P-C4'-P energy: -6.669 tors. eta vs tors. theta energy: -21.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -239.053716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.053716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.053716 (E_RNA) where: Base-Base interactions energy: -166.675 where: short stacking energy: -72.221 Base-Backbone interact. energy: -0.292 local terms energy: -72.086834 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -9.505 flat angles C4'-P-C4' energy: -16.411 flat angles P-C4'-P energy: -10.342 tors. eta vs tors. theta energy: -20.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -237.127978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.127978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.127978 (E_RNA) where: Base-Base interactions energy: -167.655 where: short stacking energy: -66.029 Base-Backbone interact. energy: -0.073 local terms energy: -69.400133 where: bonds (distance) C4'-P energy: -12.367 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -15.619 flat angles P-C4'-P energy: -8.212 tors. eta vs tors. theta energy: -19.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -257.971925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.971925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.971925 (E_RNA) where: Base-Base interactions energy: -189.577 where: short stacking energy: -67.992 Base-Backbone interact. energy: -0.100 local terms energy: -68.294805 where: bonds (distance) C4'-P energy: -10.302 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -17.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -227.585903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.585903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.585903 (E_RNA) where: Base-Base interactions energy: -165.626 where: short stacking energy: -66.975 Base-Backbone interact. energy: -0.268 local terms energy: -61.692700 where: bonds (distance) C4'-P energy: -11.100 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -7.707 flat angles P-C4'-P energy: -12.333 tors. eta vs tors. theta energy: -15.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -236.069641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.069641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.069641 (E_RNA) where: Base-Base interactions energy: -163.785 where: short stacking energy: -66.758 Base-Backbone interact. energy: -0.830 local terms energy: -71.455172 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -14.642 flat angles C4'-P-C4' energy: -14.455 flat angles P-C4'-P energy: -4.036 tors. eta vs tors. theta energy: -21.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -74.991476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.991476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.991476 (E_RNA) where: Base-Base interactions energy: -21.853 where: short stacking energy: -21.763 Base-Backbone interact. energy: -0.689 local terms energy: -52.449162 where: bonds (distance) C4'-P energy: -15.182 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -16.667 flat angles P-C4'-P energy: -7.270 tors. eta vs tors. theta energy: 2.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -261.672147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.672147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.672147 (E_RNA) where: Base-Base interactions energy: -180.231 where: short stacking energy: -69.938 Base-Backbone interact. energy: -0.255 local terms energy: -81.186174 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -12.963 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: 2, replica: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -259.718952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.718952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.718952 (E_RNA) where: Base-Base interactions energy: -191.763 where: short stacking energy: -69.002 Base-Backbone interact. energy: -0.010 local terms energy: -67.946779 where: bonds (distance) C4'-P energy: -8.607 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -15.119 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -16.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -256.593933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.593933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.593933 (E_RNA) where: Base-Base interactions energy: -183.707 where: short stacking energy: -81.615 Base-Backbone interact. energy: -0.012 local terms energy: -72.874307 where: bonds (distance) C4'-P energy: -10.270 bonds (distance) P-C4' energy: -15.324 flat angles C4'-P-C4' energy: -15.352 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: -21.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -257.044592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.044592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.044592 (E_RNA) where: Base-Base interactions energy: -182.304 where: short stacking energy: -76.986 Base-Backbone interact. energy: -0.142 local terms energy: -74.599351 where: bonds (distance) C4'-P energy: -12.533 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -13.246 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -20.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -251.099403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.099403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.099403 (E_RNA) where: Base-Base interactions energy: -175.609 where: short stacking energy: -75.015 Base-Backbone interact. energy: -0.011 local terms energy: -75.478771 where: bonds (distance) C4'-P energy: -13.079 bonds (distance) P-C4' energy: -14.821 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -19.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -247.937484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.937484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.937484 (E_RNA) where: Base-Base interactions energy: -167.603 where: short stacking energy: -68.702 Base-Backbone interact. energy: -0.213 local terms energy: -80.121515 where: bonds (distance) C4'-P energy: -13.551 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -17.013 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -19.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -239.637890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.637890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.637890 (E_RNA) where: Base-Base interactions energy: -166.773 where: short stacking energy: -69.075 Base-Backbone interact. energy: -0.051 local terms energy: -72.814103 where: bonds (distance) C4'-P energy: -11.167 bonds (distance) P-C4' energy: -12.696 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -11.293 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: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -233.830729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.830729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.830729 (E_RNA) where: Base-Base interactions energy: -168.586 where: short stacking energy: -59.529 Base-Backbone interact. energy: -0.349 local terms energy: -64.895987 where: bonds (distance) C4'-P energy: -6.779 bonds (distance) P-C4' energy: -12.992 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -15.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -227.691024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.691024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.691024 (E_RNA) where: Base-Base interactions energy: -161.433 where: short stacking energy: -59.437 Base-Backbone interact. energy: -0.071 local terms energy: -66.187198 where: bonds (distance) C4'-P energy: -14.913 bonds (distance) P-C4' energy: -12.312 flat angles C4'-P-C4' energy: -13.195 flat angles P-C4'-P energy: -10.461 tors. eta vs tors. theta energy: -15.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -75.863421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.863421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.863421 (E_RNA) where: Base-Base interactions energy: -27.435 where: short stacking energy: -21.239 Base-Backbone interact. energy: -0.569 local terms energy: -47.858912 where: bonds (distance) C4'-P energy: -13.908 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -13.340 flat angles P-C4'-P energy: -2.170 tors. eta vs tors. theta energy: -2.992 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: 1, replica: 10 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -260.233737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.233737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.233737 (E_RNA) where: Base-Base interactions energy: -182.216 where: short stacking energy: -67.493 Base-Backbone interact. energy: -0.100 local terms energy: -77.917303 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -13.656 flat angles C4'-P-C4' energy: -17.003 flat angles P-C4'-P energy: -12.574 tors. eta vs tors. theta energy: -20.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -256.649083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.649083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.649083 (E_RNA) where: Base-Base interactions energy: -177.502 where: short stacking energy: -77.404 Base-Backbone interact. energy: -0.087 local terms energy: -79.059805 where: bonds (distance) C4'-P energy: -16.500 bonds (distance) P-C4' energy: -15.260 flat angles C4'-P-C4' energy: -13.798 flat angles P-C4'-P energy: -11.255 tors. eta vs tors. theta energy: -22.247 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: 447 Temperature: 1.000000 Total energy: -259.507183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.507183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.507183 (E_RNA) where: Base-Base interactions energy: -189.789 where: short stacking energy: -66.574 Base-Backbone interact. energy: -0.173 local terms energy: -69.545188 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -14.787 flat angles C4'-P-C4' energy: -14.611 flat angles P-C4'-P energy: -7.242 tors. eta vs tors. theta energy: -15.594 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: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -249.748883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.748883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.748883 (E_RNA) where: Base-Base interactions energy: -170.590 where: short stacking energy: -78.110 Base-Backbone interact. energy: -0.079 local terms energy: -79.079758 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -15.205 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -20.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -252.422697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.422697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.422697 (E_RNA) where: Base-Base interactions energy: -176.894 where: short stacking energy: -76.260 Base-Backbone interact. energy: -0.617 local terms energy: -74.912204 where: bonds (distance) C4'-P energy: -11.172 bonds (distance) P-C4' energy: -14.102 flat angles C4'-P-C4' energy: -15.919 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -21.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -245.382973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.382973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.382973 (E_RNA) where: Base-Base interactions energy: -175.002 where: short stacking energy: -69.710 Base-Backbone interact. energy: 2.635 local terms energy: -73.016081 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -12.073 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -18.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -247.872968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.872968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.872968 (E_RNA) where: Base-Base interactions energy: -176.381 where: short stacking energy: -73.588 Base-Backbone interact. energy: -0.078 local terms energy: -71.413309 where: bonds (distance) C4'-P energy: -13.942 bonds (distance) P-C4' energy: -16.191 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -7.485 tors. eta vs tors. theta energy: -19.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -232.263257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.263257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.263257 (E_RNA) where: Base-Base interactions energy: -165.674 where: short stacking energy: -60.258 Base-Backbone interact. energy: -0.249 local terms energy: -66.340231 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -15.047 flat angles C4'-P-C4' energy: -13.458 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -15.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -223.479632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.479632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.479632 (E_RNA) where: Base-Base interactions energy: -153.991 where: short stacking energy: -61.626 Base-Backbone interact. energy: 0.032 local terms energy: -69.521240 where: bonds (distance) C4'-P energy: -15.675 bonds (distance) P-C4' energy: -11.446 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -7.843 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: 10, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -75.287339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.287339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.287339 (E_RNA) where: Base-Base interactions energy: -29.861 where: short stacking energy: -25.420 Base-Backbone interact. energy: -0.167 local terms energy: -45.258980 where: bonds (distance) C4'-P energy: -12.301 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -12.492 flat angles P-C4'-P energy: -2.350 tors. eta vs tors. theta energy: -2.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -259.806504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.806504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.806504 (E_RNA) where: Base-Base interactions energy: -181.672 where: short stacking energy: -76.488 Base-Backbone interact. energy: -0.121 local terms energy: -78.013426 where: bonds (distance) C4'-P energy: -14.657 bonds (distance) P-C4' energy: -16.242 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -20.143 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: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -252.367227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.367227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.367227 (E_RNA) where: Base-Base interactions energy: -172.388 where: short stacking energy: -79.511 Base-Backbone interact. energy: -0.006 local terms energy: -79.973390 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -23.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -271.051205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.051205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.051205 (E_RNA) where: Base-Base interactions energy: -201.484 where: short stacking energy: -78.972 Base-Backbone interact. energy: -0.080 local terms energy: -69.487414 where: bonds (distance) C4'-P energy: -9.098 bonds (distance) P-C4' energy: -13.448 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -7.532 tors. eta vs tors. theta energy: -23.502 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: 6 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -251.001057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.001057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.001057 (E_RNA) where: Base-Base interactions energy: -176.007 where: short stacking energy: -71.665 Base-Backbone interact. energy: -0.007 local terms energy: -74.987186 where: bonds (distance) C4'-P energy: -13.653 bonds (distance) P-C4' energy: -14.740 flat angles C4'-P-C4' energy: -15.341 flat angles P-C4'-P energy: -10.681 tors. eta vs tors. theta energy: -20.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -250.982349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.982349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.982349 (E_RNA) where: Base-Base interactions energy: -178.749 where: short stacking energy: -73.439 Base-Backbone interact. energy: -0.121 local terms energy: -72.112437 where: bonds (distance) C4'-P energy: -12.820 bonds (distance) P-C4' energy: -13.067 flat angles C4'-P-C4' energy: -16.535 flat angles P-C4'-P energy: -9.293 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: 6, replica: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -253.887279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.887279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.887279 (E_RNA) where: Base-Base interactions energy: -184.219 where: short stacking energy: -67.735 Base-Backbone interact. energy: -0.244 local terms energy: -69.424002 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -15.236 flat angles P-C4'-P energy: -5.593 tors. eta vs tors. theta energy: -18.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -236.598129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.598129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.598129 (E_RNA) where: Base-Base interactions energy: -174.662 where: short stacking energy: -63.976 Base-Backbone interact. energy: -0.749 local terms energy: -61.188006 where: bonds (distance) C4'-P energy: -10.712 bonds (distance) P-C4' energy: -10.918 flat angles C4'-P-C4' energy: -10.949 flat angles P-C4'-P energy: -12.710 tors. eta vs tors. theta energy: -15.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -246.532321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.532321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.532321 (E_RNA) where: Base-Base interactions energy: -169.612 where: short stacking energy: -68.791 Base-Backbone interact. energy: -0.013 local terms energy: -76.907356 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -14.358 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -20.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -220.914069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.914069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.914069 (E_RNA) where: Base-Base interactions energy: -150.144 where: short stacking energy: -64.053 Base-Backbone interact. energy: 0.141 local terms energy: -70.910783 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -12.972 flat angles P-C4'-P energy: -8.276 tors. eta vs tors. theta energy: -18.305 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: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -83.909621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.909621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.909621 (E_RNA) where: Base-Base interactions energy: -41.012 where: short stacking energy: -16.433 Base-Backbone interact. energy: -0.280 local terms energy: -42.617821 where: bonds (distance) C4'-P energy: -15.121 bonds (distance) P-C4' energy: -15.314 flat angles C4'-P-C4' energy: -6.904 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: 2.950 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: 10 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -259.728454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.728454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.728454 (E_RNA) where: Base-Base interactions energy: -180.033 where: short stacking energy: -79.729 Base-Backbone interact. energy: -0.002 local terms energy: -79.693484 where: bonds (distance) C4'-P energy: -13.676 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -10.376 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: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -272.497790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.497790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.497790 (E_RNA) where: Base-Base interactions energy: -200.257 where: short stacking energy: -80.123 Base-Backbone interact. energy: -0.181 local terms energy: -72.059860 where: bonds (distance) C4'-P energy: -14.628 bonds (distance) P-C4' energy: -13.756 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -6.264 tors. eta vs tors. theta energy: -21.064 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: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -257.901466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.901466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.901466 (E_RNA) where: Base-Base interactions energy: -189.464 where: short stacking energy: -74.672 Base-Backbone interact. energy: -0.004 local terms energy: -68.433465 where: bonds (distance) C4'-P energy: -10.724 bonds (distance) P-C4' energy: -15.282 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: -18.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -250.144746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.144746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.144746 (E_RNA) where: Base-Base interactions energy: -175.130 where: short stacking energy: -69.060 Base-Backbone interact. energy: -0.004 local terms energy: -75.011280 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -19.418 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: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -248.937622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.937622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.937622 (E_RNA) where: Base-Base interactions energy: -180.433 where: short stacking energy: -74.510 Base-Backbone interact. energy: -0.010 local terms energy: -68.494250 where: bonds (distance) C4'-P energy: -12.881 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -13.749 flat angles P-C4'-P energy: -6.589 tors. eta vs tors. theta energy: -19.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -242.296560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.296560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.296560 (E_RNA) where: Base-Base interactions energy: -180.083 where: short stacking energy: -65.636 Base-Backbone interact. energy: -0.103 local terms energy: -62.110230 where: bonds (distance) C4'-P energy: -11.113 bonds (distance) P-C4' energy: -9.244 flat angles C4'-P-C4' energy: -15.685 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -16.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -230.095735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.095735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.095735 (E_RNA) where: Base-Base interactions energy: -170.210 where: short stacking energy: -63.105 Base-Backbone interact. energy: -0.024 local terms energy: -59.861621 where: bonds (distance) C4'-P energy: -11.325 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -13.143 flat angles P-C4'-P energy: -4.353 tors. eta vs tors. theta energy: -16.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -242.728735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.728735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.728735 (E_RNA) where: Base-Base interactions energy: -173.765 where: short stacking energy: -74.214 Base-Backbone interact. energy: -0.035 local terms energy: -68.928577 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -12.821 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -4.422 tors. eta vs tors. theta energy: -21.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -213.562104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.562104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.562104 (E_RNA) where: Base-Base interactions energy: -141.433 where: short stacking energy: -53.732 Base-Backbone interact. energy: -0.005 local terms energy: -72.124033 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -14.155 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -14.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -79.794277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.794277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.794277 (E_RNA) where: Base-Base interactions energy: -32.196 where: short stacking energy: -32.196 Base-Backbone interact. energy: -0.252 local terms energy: -47.345623 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -10.427 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -0.873 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: 4 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -265.434331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.434331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.434331 (E_RNA) where: Base-Base interactions energy: -180.714 where: short stacking energy: -72.103 Base-Backbone interact. energy: -0.054 local terms energy: -84.665683 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -21.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -273.975968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.975968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.975968 (E_RNA) where: Base-Base interactions energy: -197.071 where: short stacking energy: -77.866 Base-Backbone interact. energy: -0.006 local terms energy: -76.898239 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -16.035 flat angles C4'-P-C4' energy: -16.869 flat angles P-C4'-P energy: -5.102 tors. eta vs tors. theta energy: -23.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -258.905910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.905910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.905910 (E_RNA) where: Base-Base interactions energy: -184.143 where: short stacking energy: -73.259 Base-Backbone interact. energy: -0.074 local terms energy: -74.688070 where: bonds (distance) C4'-P energy: -14.972 bonds (distance) P-C4' energy: -15.238 flat angles C4'-P-C4' energy: -14.709 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -18.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -258.853677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.853677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.853677 (E_RNA) where: Base-Base interactions energy: -181.942 where: short stacking energy: -73.057 Base-Backbone interact. energy: -0.002 local terms energy: -76.909414 where: bonds (distance) C4'-P energy: -13.147 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -8.645 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: 5, replica: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -249.108645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.108645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.108645 (E_RNA) where: Base-Base interactions energy: -182.117 where: short stacking energy: -65.000 Base-Backbone interact. energy: -0.174 local terms energy: -66.817425 where: bonds (distance) C4'-P energy: -12.547 bonds (distance) P-C4' energy: -12.630 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: -15.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -248.282748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.282748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.282748 (E_RNA) where: Base-Base interactions energy: -174.610 where: short stacking energy: -66.032 Base-Backbone interact. energy: -0.051 local terms energy: -73.621860 where: bonds (distance) C4'-P energy: -13.193 bonds (distance) P-C4' energy: -16.823 flat angles C4'-P-C4' energy: -14.312 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -19.312 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: 450 Temperature: 1.200000 Total energy: -234.971375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.971375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.971375 (E_RNA) where: Base-Base interactions energy: -170.347 where: short stacking energy: -67.487 Base-Backbone interact. energy: -0.773 local terms energy: -63.851182 where: bonds (distance) C4'-P energy: -15.013 bonds (distance) P-C4' energy: -11.478 flat angles C4'-P-C4' energy: -11.200 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -14.597 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: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -233.887382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.887382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.887382 (E_RNA) where: Base-Base interactions energy: -172.618 where: short stacking energy: -62.463 Base-Backbone interact. energy: -0.170 local terms energy: -61.098947 where: bonds (distance) C4'-P energy: -9.454 bonds (distance) P-C4' energy: -15.302 flat angles C4'-P-C4' energy: -13.378 flat angles P-C4'-P energy: -8.295 tors. eta vs tors. theta energy: -14.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -240.060586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.060586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.060586 (E_RNA) where: Base-Base interactions energy: -169.366 where: short stacking energy: -68.769 Base-Backbone interact. energy: -0.135 local terms energy: -70.558953 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -12.436 flat angles P-C4'-P energy: -9.319 tors. eta vs tors. theta energy: -20.286 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: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -80.695575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.695575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.695575 (E_RNA) where: Base-Base interactions energy: -20.359 where: short stacking energy: -18.987 Base-Backbone interact. energy: -1.062 local terms energy: -59.274835 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -15.328 flat angles C4'-P-C4' energy: -13.760 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -2.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -263.338989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.338989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.338989 (E_RNA) where: Base-Base interactions energy: -186.722 where: short stacking energy: -75.185 Base-Backbone interact. energy: -0.165 local terms energy: -76.451980 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -15.017 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -8.986 tors. eta vs tors. theta energy: -20.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -254.339083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.339083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.339083 (E_RNA) where: Base-Base interactions energy: -178.681 where: short stacking energy: -71.606 Base-Backbone interact. energy: -0.002 local terms energy: -75.655660 where: bonds (distance) C4'-P energy: -11.536 bonds (distance) P-C4' energy: -14.418 flat angles C4'-P-C4' energy: -15.836 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -20.092 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: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -257.210615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.210615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.210615 (E_RNA) where: Base-Base interactions energy: -182.476 where: short stacking energy: -71.781 Base-Backbone interact. energy: -0.139 local terms energy: -74.594904 where: bonds (distance) C4'-P energy: -15.017 bonds (distance) P-C4' energy: -11.827 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -19.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -251.996972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.996972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.996972 (E_RNA) where: Base-Base interactions energy: -173.313 where: short stacking energy: -74.192 Base-Backbone interact. energy: -0.003 local terms energy: -78.681414 where: bonds (distance) C4'-P energy: -16.371 bonds (distance) P-C4' energy: -14.690 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -19.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -251.349485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.349485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.349485 (E_RNA) where: Base-Base interactions energy: -176.432 where: short stacking energy: -64.491 Base-Backbone interact. energy: -0.221 local terms energy: -74.696345 where: bonds (distance) C4'-P energy: -11.773 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -17.274 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -16.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -244.402255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.402255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.402255 (E_RNA) where: Base-Base interactions energy: -183.923 where: short stacking energy: -66.910 Base-Backbone interact. energy: -0.182 local terms energy: -60.297494 where: bonds (distance) C4'-P energy: -3.931 bonds (distance) P-C4' energy: -15.948 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -13.298 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: 7, replica: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -244.839216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.839216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.839216 (E_RNA) where: Base-Base interactions energy: -170.677 where: short stacking energy: -76.740 Base-Backbone interact. energy: -0.008 local terms energy: -74.154547 where: bonds (distance) C4'-P energy: -10.947 bonds (distance) P-C4' energy: -14.695 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -21.029 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: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -241.655756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.655756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.655756 (E_RNA) where: Base-Base interactions energy: -179.946 where: short stacking energy: -74.121 Base-Backbone interact. energy: -0.121 local terms energy: -61.589341 where: bonds (distance) C4'-P energy: -9.229 bonds (distance) P-C4' energy: -13.422 flat angles C4'-P-C4' energy: -10.618 flat angles P-C4'-P energy: -7.075 tors. eta vs tors. theta energy: -21.246 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: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -220.212961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.212961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.212961 (E_RNA) where: Base-Base interactions energy: -160.454 where: short stacking energy: -62.924 Base-Backbone interact. energy: 0.467 local terms energy: -60.225511 where: bonds (distance) C4'-P energy: -6.157 bonds (distance) P-C4' energy: -9.096 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -10.332 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: 10, replica: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -81.701194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -81.701194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -81.701194 (E_RNA) where: Base-Base interactions energy: -32.840 where: short stacking energy: -28.621 Base-Backbone interact. energy: -0.206 local terms energy: -48.655742 where: bonds (distance) C4'-P energy: -7.546 bonds (distance) P-C4' energy: -12.584 flat angles C4'-P-C4' energy: -14.176 flat angles P-C4'-P energy: -11.008 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: 1, replica: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -260.605815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.605815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.605815 (E_RNA) where: Base-Base interactions energy: -181.876 where: short stacking energy: -68.719 Base-Backbone interact. energy: -0.015 local terms energy: -78.714550 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -16.487 flat angles C4'-P-C4' energy: -13.745 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -19.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -261.552251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.552251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.552251 (E_RNA) where: Base-Base interactions energy: -181.812 where: short stacking energy: -73.633 Base-Backbone interact. energy: -0.086 local terms energy: -79.654272 where: bonds (distance) C4'-P energy: -17.216 bonds (distance) P-C4' energy: -15.149 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -11.333 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: 3, replica: 1 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -254.467568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.467568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.467568 (E_RNA) where: Base-Base interactions energy: -181.326 where: short stacking energy: -72.890 Base-Backbone interact. energy: -0.008 local terms energy: -73.133509 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -11.105 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -8.655 tors. eta vs tors. theta energy: -21.353 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: 10 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -256.843026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.843026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.843026 (E_RNA) where: Base-Base interactions energy: -180.108 where: short stacking energy: -72.113 Base-Backbone interact. energy: -0.001 local terms energy: -76.734766 where: bonds (distance) C4'-P energy: -15.874 bonds (distance) P-C4' energy: -12.770 flat angles C4'-P-C4' energy: -14.585 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -22.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -252.174894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.174894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.174894 (E_RNA) where: Base-Base interactions energy: -189.100 where: short stacking energy: -66.489 Base-Backbone interact. energy: -0.110 local terms energy: -62.964971 where: bonds (distance) C4'-P energy: -9.743 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -7.600 tors. eta vs tors. theta energy: -15.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -242.748175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.748175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.748175 (E_RNA) where: Base-Base interactions energy: -172.248 where: short stacking energy: -73.952 Base-Backbone interact. energy: -0.003 local terms energy: -70.497067 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -10.377 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -8.327 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: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -248.516958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.516958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.516958 (E_RNA) where: Base-Base interactions energy: -179.188 where: short stacking energy: -71.458 Base-Backbone interact. energy: -0.051 local terms energy: -69.277575 where: bonds (distance) C4'-P energy: -11.204 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -6.701 tors. eta vs tors. theta energy: -22.727 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: 5 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -227.699293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.699293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.699293 (E_RNA) where: Base-Base interactions energy: -159.043 where: short stacking energy: -69.007 Base-Backbone interact. energy: 1.083 local terms energy: -69.739520 where: bonds (distance) C4'-P energy: -11.580 bonds (distance) P-C4' energy: -14.819 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -11.514 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: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -227.455206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.455206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.455206 (E_RNA) where: Base-Base interactions energy: -165.740 where: short stacking energy: -66.283 Base-Backbone interact. energy: -0.044 local terms energy: -61.671146 where: bonds (distance) C4'-P energy: -11.452 bonds (distance) P-C4' energy: -9.841 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -8.667 tors. eta vs tors. theta energy: -18.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -80.312804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.312804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.312804 (E_RNA) where: Base-Base interactions energy: -30.669 where: short stacking energy: -30.669 Base-Backbone interact. energy: -0.119 local terms energy: -49.525166 where: bonds (distance) C4'-P energy: -11.743 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -7.651 flat angles P-C4'-P energy: -10.897 tors. eta vs tors. theta energy: -4.434 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: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -262.419200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.419200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.419200 (E_RNA) where: Base-Base interactions energy: -185.431 where: short stacking energy: -75.522 Base-Backbone interact. energy: -0.017 local terms energy: -76.971247 where: bonds (distance) C4'-P energy: -10.994 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -17.072 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -20.278 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: 1 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -263.738353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.738353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.738353 (E_RNA) where: Base-Base interactions energy: -196.205 where: short stacking energy: -78.422 Base-Backbone interact. energy: -0.002 local terms energy: -67.531356 where: bonds (distance) C4'-P energy: -13.300 bonds (distance) P-C4' energy: -11.260 flat angles C4'-P-C4' energy: -14.792 flat angles P-C4'-P energy: -6.206 tors. eta vs tors. theta energy: -21.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -260.242807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.242807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.242807 (E_RNA) where: Base-Base interactions energy: -183.822 where: short stacking energy: -81.538 Base-Backbone interact. energy: -0.131 local terms energy: -76.289615 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -12.451 flat angles C4'-P-C4' energy: -14.922 flat angles P-C4'-P energy: -12.247 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: 4, replica: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -250.332082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.332082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.332082 (E_RNA) where: Base-Base interactions energy: -182.356 where: short stacking energy: -66.564 Base-Backbone interact. energy: -0.053 local terms energy: -67.922778 where: bonds (distance) C4'-P energy: -11.281 bonds (distance) P-C4' energy: -14.368 flat angles C4'-P-C4' energy: -15.244 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -15.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -249.823896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.823896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.823896 (E_RNA) where: Base-Base interactions energy: -183.885 where: short stacking energy: -59.450 Base-Backbone interact. energy: 1.089 local terms energy: -67.027880 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -11.004 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: -14.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -254.262551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.262551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.262551 (E_RNA) where: Base-Base interactions energy: -177.911 where: short stacking energy: -68.636 Base-Backbone interact. energy: -0.142 local terms energy: -76.210255 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -15.969 flat angles P-C4'-P energy: -11.048 tors. eta vs tors. theta energy: -16.480 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: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -244.236075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.236075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.236075 (E_RNA) where: Base-Base interactions energy: -172.508 where: short stacking energy: -61.474 Base-Backbone interact. energy: -0.233 local terms energy: -71.494863 where: bonds (distance) C4'-P energy: -17.862 bonds (distance) P-C4' energy: -13.890 flat angles C4'-P-C4' energy: -14.270 flat angles P-C4'-P energy: -9.919 tors. eta vs tors. theta energy: -15.553 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: 453 Temperature: 1.250000 Total energy: -226.000965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.000965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.000965 (E_RNA) where: Base-Base interactions energy: -159.932 where: short stacking energy: -66.475 Base-Backbone interact. energy: -0.090 local terms energy: -65.979229 where: bonds (distance) C4'-P energy: -11.486 bonds (distance) P-C4' energy: -13.583 flat angles C4'-P-C4' energy: -11.225 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -18.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -238.541222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.541222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.541222 (E_RNA) where: Base-Base interactions energy: -170.398 where: short stacking energy: -66.625 Base-Backbone interact. energy: -0.949 local terms energy: -67.194019 where: bonds (distance) C4'-P energy: -11.225 bonds (distance) P-C4' energy: -11.529 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -15.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -77.887201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -77.887201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -77.887201 (E_RNA) where: Base-Base interactions energy: -26.682 where: short stacking energy: -26.682 Base-Backbone interact. energy: -0.125 local terms energy: -51.080141 where: bonds (distance) C4'-P energy: -10.059 bonds (distance) P-C4' energy: -11.580 flat angles C4'-P-C4' energy: -14.581 flat angles P-C4'-P energy: -12.109 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: 1, replica: 1 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -273.099852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.099852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.099852 (E_RNA) where: Base-Base interactions energy: -198.152 where: short stacking energy: -76.802 Base-Backbone interact. energy: -0.501 local terms energy: -74.447435 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -13.921 flat angles C4'-P-C4' energy: -17.146 flat angles P-C4'-P energy: -8.151 tors. eta vs tors. theta energy: -20.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -255.483208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.483208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.483208 (E_RNA) where: Base-Base interactions energy: -177.432 where: short stacking energy: -81.416 Base-Backbone interact. energy: -0.002 local terms energy: -78.049609 where: bonds (distance) C4'-P energy: -14.956 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -8.019 tors. eta vs tors. theta energy: -20.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -264.128511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.128511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.128511 (E_RNA) where: Base-Base interactions energy: -181.553 where: short stacking energy: -69.590 Base-Backbone interact. energy: -0.100 local terms energy: -82.475449 where: bonds (distance) C4'-P energy: -16.152 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -17.654 flat angles P-C4'-P energy: -12.603 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: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -249.179814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.179814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.179814 (E_RNA) where: Base-Base interactions energy: -191.901 where: short stacking energy: -70.386 Base-Backbone interact. energy: -0.103 local terms energy: -57.176147 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -11.448 flat angles P-C4'-P energy: -0.297 tors. eta vs tors. theta energy: -14.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -249.602495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.602495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.602495 (E_RNA) where: Base-Base interactions energy: -174.114 where: short stacking energy: -69.606 Base-Backbone interact. energy: -0.867 local terms energy: -74.621366 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -14.492 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -18.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -239.376147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.376147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.376147 (E_RNA) where: Base-Base interactions energy: -170.485 where: short stacking energy: -63.843 Base-Backbone interact. energy: 1.584 local terms energy: -70.474975 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -13.969 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -9.149 tors. eta vs tors. theta energy: -17.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -246.838879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.838879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.838879 (E_RNA) where: Base-Base interactions energy: -170.740 where: short stacking energy: -72.948 Base-Backbone interact. energy: 0.114 local terms energy: -76.213707 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -13.832 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -19.495 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: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -229.749818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.749818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.749818 (E_RNA) where: Base-Base interactions energy: -165.854 where: short stacking energy: -69.838 Base-Backbone interact. energy: -0.126 local terms energy: -63.769542 where: bonds (distance) C4'-P energy: -8.344 bonds (distance) P-C4' energy: -13.688 flat angles C4'-P-C4' energy: -13.769 flat angles P-C4'-P energy: -8.186 tors. eta vs tors. theta energy: -19.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -236.411608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.411608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.411608 (E_RNA) where: Base-Base interactions energy: -167.318 where: short stacking energy: -60.693 Base-Backbone interact. energy: -0.056 local terms energy: -69.037115 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -9.452 flat angles C4'-P-C4' energy: -12.301 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -20.402 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: 10, replica: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -89.432923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -89.432923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -89.432923 (E_RNA) where: Base-Base interactions energy: -51.512 where: short stacking energy: -26.141 Base-Backbone interact. energy: -0.553 local terms energy: -37.367919 where: bonds (distance) C4'-P energy: -11.341 bonds (distance) P-C4' energy: -9.907 flat angles C4'-P-C4' energy: -10.998 flat angles P-C4'-P energy: -4.658 tors. eta vs tors. theta energy: -0.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -277.346775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.346775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.346775 (E_RNA) where: Base-Base interactions energy: -199.510 where: short stacking energy: -79.496 Base-Backbone interact. energy: -0.002 local terms energy: -77.835489 where: bonds (distance) C4'-P energy: -12.921 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -8.746 tors. eta vs tors. theta energy: -21.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -271.055078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.055078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.055078 (E_RNA) where: Base-Base interactions energy: -197.545 where: short stacking energy: -75.739 Base-Backbone interact. energy: -0.616 local terms energy: -72.893851 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -14.118 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -4.068 tors. eta vs tors. theta energy: -21.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -258.706839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.706839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.706839 (E_RNA) where: Base-Base interactions energy: -175.201 where: short stacking energy: -74.485 Base-Backbone interact. energy: -0.027 local terms energy: -83.478487 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -17.264 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -21.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -248.893252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.893252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.893252 (E_RNA) where: Base-Base interactions energy: -181.696 where: short stacking energy: -64.175 Base-Backbone interact. energy: -0.010 local terms energy: -67.186692 where: bonds (distance) C4'-P energy: -7.218 bonds (distance) P-C4' energy: -15.558 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -16.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -249.817623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.817623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.817623 (E_RNA) where: Base-Base interactions energy: -179.630 where: short stacking energy: -76.713 Base-Backbone interact. energy: -0.951 local terms energy: -69.236290 where: bonds (distance) C4'-P energy: -10.476 bonds (distance) P-C4' energy: -9.338 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -11.516 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: 6, replica: 8 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -252.431263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.431263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.431263 (E_RNA) where: Base-Base interactions energy: -182.716 where: short stacking energy: -77.865 Base-Backbone interact. energy: -0.099 local terms energy: -69.616808 where: bonds (distance) C4'-P energy: -11.312 bonds (distance) P-C4' energy: -11.739 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -19.221 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: 10 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -246.533548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.533548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.533548 (E_RNA) where: Base-Base interactions energy: -173.982 where: short stacking energy: -65.850 Base-Backbone interact. energy: -0.050 local terms energy: -72.501131 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -14.195 flat angles C4'-P-C4' energy: -12.644 flat angles P-C4'-P energy: -8.725 tors. eta vs tors. theta energy: -19.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -233.432180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.432180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.432180 (E_RNA) where: Base-Base interactions energy: -172.403 where: short stacking energy: -64.022 Base-Backbone interact. energy: -0.162 local terms energy: -60.866859 where: bonds (distance) C4'-P energy: -11.896 bonds (distance) P-C4' energy: -13.902 flat angles C4'-P-C4' energy: -12.981 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -13.076 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: 9, replica: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -215.138954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.138954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.138954 (E_RNA) where: Base-Base interactions energy: -145.409 where: short stacking energy: -68.137 Base-Backbone interact. energy: 2.115 local terms energy: -71.844634 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -12.780 flat angles P-C4'-P energy: -11.689 tors. eta vs tors. theta energy: -18.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -84.733041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.733041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.733041 (E_RNA) where: Base-Base interactions energy: -33.807 where: short stacking energy: -33.807 Base-Backbone interact. energy: -0.127 local terms energy: -50.798588 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -13.512 flat angles C4'-P-C4' energy: -9.472 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -4.254 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: 456 Temperature: 0.900000 Total energy: -275.867198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.867198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.867198 (E_RNA) where: Base-Base interactions energy: -199.465 where: short stacking energy: -77.527 Base-Backbone interact. energy: -0.177 local terms energy: -76.225641 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -7.308 tors. eta vs tors. theta energy: -19.129 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: 456 Temperature: 0.950000 Total energy: -268.036451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.036451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.036451 (E_RNA) where: Base-Base interactions energy: -197.037 where: short stacking energy: -77.760 Base-Backbone interact. energy: -0.030 local terms energy: -70.969676 where: bonds (distance) C4'-P energy: -13.743 bonds (distance) P-C4' energy: -13.314 flat angles C4'-P-C4' energy: -14.583 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: -21.876 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: 6 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -263.046749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.046749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.046749 (E_RNA) where: Base-Base interactions energy: -179.559 where: short stacking energy: -65.979 Base-Backbone interact. energy: -0.077 local terms energy: -83.410895 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -21.040 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: 2 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -252.724983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.724983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.724983 (E_RNA) where: Base-Base interactions energy: -175.841 where: short stacking energy: -75.852 Base-Backbone interact. energy: -0.115 local terms energy: -76.768283 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -14.701 flat angles C4'-P-C4' energy: -15.164 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -19.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -247.679337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.679337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.679337 (E_RNA) where: Base-Base interactions energy: -175.234 where: short stacking energy: -58.946 Base-Backbone interact. energy: -0.112 local terms energy: -72.333020 where: bonds (distance) C4'-P energy: -12.558 bonds (distance) P-C4' energy: -18.246 flat angles C4'-P-C4' energy: -15.109 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -15.327 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: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -238.535410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.535410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.535410 (E_RNA) where: Base-Base interactions energy: -169.238 where: short stacking energy: -70.598 Base-Backbone interact. energy: 0.076 local terms energy: -69.373490 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -10.454 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -14.028 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: 10 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -256.257110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.257110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.257110 (E_RNA) where: Base-Base interactions energy: -185.930 where: short stacking energy: -69.482 Base-Backbone interact. energy: -0.945 local terms energy: -69.382117 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -10.852 flat angles C4'-P-C4' energy: -14.693 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -20.684 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: 9 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -242.939277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.939277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.939277 (E_RNA) where: Base-Base interactions energy: -179.779 where: short stacking energy: -66.120 Base-Backbone interact. energy: -0.031 local terms energy: -63.128907 where: bonds (distance) C4'-P energy: -14.331 bonds (distance) P-C4' energy: -15.504 flat angles C4'-P-C4' energy: -14.945 flat angles P-C4'-P energy: -3.706 tors. eta vs tors. theta energy: -14.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -232.129297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.129297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.129297 (E_RNA) where: Base-Base interactions energy: -178.364 where: short stacking energy: -63.728 Base-Backbone interact. energy: -0.022 local terms energy: -53.743492 where: bonds (distance) C4'-P energy: -12.584 bonds (distance) P-C4' energy: -14.851 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: 5.301 tors. eta vs tors. theta energy: -17.866 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: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -107.426806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.426806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.426806 (E_RNA) where: Base-Base interactions energy: -55.446 where: short stacking energy: -22.676 Base-Backbone interact. energy: 2.502 local terms energy: -54.483052 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -16.742 flat angles P-C4'-P energy: -11.288 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: 4 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -264.681913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.681913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.681913 (E_RNA) where: Base-Base interactions energy: -186.163 where: short stacking energy: -71.531 Base-Backbone interact. energy: -0.011 local terms energy: -78.507765 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -14.094 flat angles P-C4'-P energy: -11.647 tors. eta vs tors. theta energy: -21.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -257.620008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.620008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.620008 (E_RNA) where: Base-Base interactions energy: -183.682 where: short stacking energy: -81.895 Base-Backbone interact. energy: -0.001 local terms energy: -73.936827 where: bonds (distance) C4'-P energy: -12.538 bonds (distance) P-C4' energy: -14.011 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -8.817 tors. eta vs tors. theta energy: -22.094 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: 1 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -271.897958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.897958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.897958 (E_RNA) where: Base-Base interactions energy: -197.672 where: short stacking energy: -78.611 Base-Backbone interact. energy: -0.005 local terms energy: -74.220969 where: bonds (distance) C4'-P energy: -14.770 bonds (distance) P-C4' energy: -13.425 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -7.638 tors. eta vs tors. theta energy: -22.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -262.760392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.760392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.760392 (E_RNA) where: Base-Base interactions energy: -196.323 where: short stacking energy: -76.585 Base-Backbone interact. energy: -0.127 local terms energy: -66.309556 where: bonds (distance) C4'-P energy: -14.193 bonds (distance) P-C4' energy: -8.479 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -5.558 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: 5, replica: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -247.665647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.665647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.665647 (E_RNA) where: Base-Base interactions energy: -175.755 where: short stacking energy: -76.089 Base-Backbone interact. energy: -0.673 local terms energy: -71.236674 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -9.678 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -9.282 tors. eta vs tors. theta energy: -19.118 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: 6, replica: 10 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -246.849034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.849034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.849034 (E_RNA) where: Base-Base interactions energy: -176.909 where: short stacking energy: -73.820 Base-Backbone interact. energy: -0.086 local terms energy: -69.854132 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -14.238 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -18.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -232.963266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.963266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.963266 (E_RNA) where: Base-Base interactions energy: -156.844 where: short stacking energy: -69.769 Base-Backbone interact. energy: -0.105 local terms energy: -76.014619 where: bonds (distance) C4'-P energy: -13.746 bonds (distance) P-C4' energy: -12.857 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -10.613 tors. eta vs tors. theta energy: -23.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -232.513491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.513491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.513491 (E_RNA) where: Base-Base interactions energy: -159.548 where: short stacking energy: -64.483 Base-Backbone interact. energy: -0.242 local terms energy: -72.723781 where: bonds (distance) C4'-P energy: -12.528 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -20.370 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: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -242.299096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.299096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.299096 (E_RNA) where: Base-Base interactions energy: -173.114 where: short stacking energy: -67.025 Base-Backbone interact. energy: -0.705 local terms energy: -68.480243 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -11.262 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -18.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -82.705770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.705770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.705770 (E_RNA) where: Base-Base interactions energy: -43.124 where: short stacking energy: -33.052 Base-Backbone interact. energy: -0.157 local terms energy: -39.424862 where: bonds (distance) C4'-P energy: -9.093 bonds (distance) P-C4' energy: -12.828 flat angles C4'-P-C4' energy: -7.422 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: -2.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -270.005556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.005556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.005556 (E_RNA) where: Base-Base interactions energy: -191.288 where: short stacking energy: -70.622 Base-Backbone interact. energy: -0.026 local terms energy: -78.692136 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -16.399 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -5.057 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: 2, replica: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -257.489231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.489231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.489231 (E_RNA) where: Base-Base interactions energy: -176.120 where: short stacking energy: -74.365 Base-Backbone interact. energy: -0.154 local terms energy: -81.214821 where: bonds (distance) C4'-P energy: -13.085 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -12.563 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: 3, replica: 1 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -256.183948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.183948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.183948 (E_RNA) where: Base-Base interactions energy: -183.591 where: short stacking energy: -75.675 Base-Backbone interact. energy: -0.011 local terms energy: -72.582166 where: bonds (distance) C4'-P energy: -13.319 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -19.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -256.471829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.471829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.471829 (E_RNA) where: Base-Base interactions energy: -184.922 where: short stacking energy: -71.399 Base-Backbone interact. energy: -0.016 local terms energy: -71.533629 where: bonds (distance) C4'-P energy: -10.968 bonds (distance) P-C4' energy: -14.902 flat angles C4'-P-C4' energy: -15.203 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -19.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -243.081708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.081708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.081708 (E_RNA) where: Base-Base interactions energy: -174.824 where: short stacking energy: -70.634 Base-Backbone interact. energy: -0.083 local terms energy: -68.174706 where: bonds (distance) C4'-P energy: -12.621 bonds (distance) P-C4' energy: -14.565 flat angles C4'-P-C4' energy: -11.038 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -19.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -253.730249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.730249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.730249 (E_RNA) where: Base-Base interactions energy: -188.052 where: short stacking energy: -69.451 Base-Backbone interact. energy: -0.049 local terms energy: -65.628938 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -12.557 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -16.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -240.520752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.520752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.520752 (E_RNA) where: Base-Base interactions energy: -172.634 where: short stacking energy: -70.545 Base-Backbone interact. energy: -0.167 local terms energy: -67.719527 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -10.516 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -17.763 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: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -229.440189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.440189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.440189 (E_RNA) where: Base-Base interactions energy: -164.939 where: short stacking energy: -69.138 Base-Backbone interact. energy: -0.019 local terms energy: -64.481689 where: bonds (distance) C4'-P energy: -7.449 bonds (distance) P-C4' energy: -11.284 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -7.996 tors. eta vs tors. theta energy: -21.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -222.226471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.226471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.226471 (E_RNA) where: Base-Base interactions energy: -167.400 where: short stacking energy: -61.586 Base-Backbone interact. energy: -0.066 local terms energy: -54.760238 where: bonds (distance) C4'-P energy: -6.701 bonds (distance) P-C4' energy: -11.405 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -3.559 tors. eta vs tors. theta energy: -16.044 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: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -118.940307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.940307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.940307 (E_RNA) where: Base-Base interactions energy: -79.528 where: short stacking energy: -36.583 Base-Backbone interact. energy: -0.115 local terms energy: -39.296392 where: bonds (distance) C4'-P energy: -12.953 bonds (distance) P-C4' energy: -15.100 flat angles C4'-P-C4' energy: -7.006 flat angles P-C4'-P energy: -4.344 tors. eta vs tors. theta energy: 0.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -273.275848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.275848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.275848 (E_RNA) where: Base-Base interactions energy: -199.084 where: short stacking energy: -78.702 Base-Backbone interact. energy: -0.012 local terms energy: -74.179830 where: bonds (distance) C4'-P energy: -14.910 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -5.609 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: 2, replica: 1 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -258.064947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.064947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.064947 (E_RNA) where: Base-Base interactions energy: -173.794 where: short stacking energy: -74.656 Base-Backbone interact. energy: -0.002 local terms energy: -84.268418 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -23.894 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: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -255.122171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.122171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.122171 (E_RNA) where: Base-Base interactions energy: -182.183 where: short stacking energy: -70.536 Base-Backbone interact. energy: -0.063 local terms energy: -72.875612 where: bonds (distance) C4'-P energy: -10.268 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -8.633 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: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -257.528956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.528956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.528956 (E_RNA) where: Base-Base interactions energy: -176.637 where: short stacking energy: -72.428 Base-Backbone interact. energy: -0.109 local terms energy: -80.783278 where: bonds (distance) C4'-P energy: -15.349 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -16.299 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -20.724 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: 2 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -247.708262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.708262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.708262 (E_RNA) where: Base-Base interactions energy: -174.182 where: short stacking energy: -65.823 Base-Backbone interact. energy: -0.006 local terms energy: -73.520377 where: bonds (distance) C4'-P energy: -15.506 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -13.446 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -20.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -241.745565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.745565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.745565 (E_RNA) where: Base-Base interactions energy: -167.581 where: short stacking energy: -66.651 Base-Backbone interact. energy: -0.052 local terms energy: -74.111768 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -14.249 flat angles C4'-P-C4' energy: -14.212 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -17.591 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: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -226.635534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.635534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.635534 (E_RNA) where: Base-Base interactions energy: -162.730 where: short stacking energy: -66.343 Base-Backbone interact. energy: -0.289 local terms energy: -63.616697 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -12.746 flat angles C4'-P-C4' energy: -11.732 flat angles P-C4'-P energy: -10.678 tors. eta vs tors. theta energy: -15.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -240.314976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.314976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.314976 (E_RNA) where: Base-Base interactions energy: -169.404 where: short stacking energy: -66.638 Base-Backbone interact. energy: -0.233 local terms energy: -70.677778 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -14.213 flat angles C4'-P-C4' energy: -16.325 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: -14.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -223.272123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.272123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.272123 (E_RNA) where: Base-Base interactions energy: -160.752 where: short stacking energy: -63.586 Base-Backbone interact. energy: -0.008 local terms energy: -62.511923 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -14.672 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -6.557 tors. eta vs tors. theta energy: -11.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -137.224873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.224873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.224873 (E_RNA) where: Base-Base interactions energy: -84.901 where: short stacking energy: -40.312 Base-Backbone interact. energy: -0.164 local terms energy: -52.160533 where: bonds (distance) C4'-P energy: -12.833 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -13.883 flat angles P-C4'-P energy: -7.215 tors. eta vs tors. theta energy: -0.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -265.640092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.640092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.640092 (E_RNA) where: Base-Base interactions energy: -195.335 where: short stacking energy: -74.980 Base-Backbone interact. energy: -0.136 local terms energy: -70.168812 where: bonds (distance) C4'-P energy: -10.890 bonds (distance) P-C4' energy: -13.700 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -7.408 tors. eta vs tors. theta energy: -21.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -256.669811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.669811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.669811 (E_RNA) where: Base-Base interactions energy: -183.990 where: short stacking energy: -74.319 Base-Backbone interact. energy: -0.197 local terms energy: -72.483155 where: bonds (distance) C4'-P energy: -10.837 bonds (distance) P-C4' energy: -11.413 flat angles C4'-P-C4' energy: -16.865 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -20.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -254.628560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.628560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.628560 (E_RNA) where: Base-Base interactions energy: -175.490 where: short stacking energy: -73.261 Base-Backbone interact. energy: -0.025 local terms energy: -79.113811 where: bonds (distance) C4'-P energy: -17.675 bonds (distance) P-C4' energy: -15.315 flat angles C4'-P-C4' energy: -14.357 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -19.094 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: 6 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -251.094574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.094574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.094574 (E_RNA) where: Base-Base interactions energy: -175.790 where: short stacking energy: -70.548 Base-Backbone interact. energy: -0.024 local terms energy: -75.280868 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -15.276 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -9.195 tors. eta vs tors. theta energy: -22.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -248.503722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.503722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.503722 (E_RNA) where: Base-Base interactions energy: -175.632 where: short stacking energy: -69.141 Base-Backbone interact. energy: -0.104 local terms energy: -72.768075 where: bonds (distance) C4'-P energy: -14.434 bonds (distance) P-C4' energy: -13.740 flat angles C4'-P-C4' energy: -17.397 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -13.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -248.492840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.492840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.492840 (E_RNA) where: Base-Base interactions energy: -175.200 where: short stacking energy: -61.753 Base-Backbone interact. energy: -0.016 local terms energy: -73.277026 where: bonds (distance) C4'-P energy: -15.054 bonds (distance) P-C4' energy: -16.172 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -9.826 tors. eta vs tors. theta energy: -17.287 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: 460 Temperature: 1.200000 Total energy: -229.097009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.097009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.097009 (E_RNA) where: Base-Base interactions energy: -166.225 where: short stacking energy: -55.944 Base-Backbone interact. energy: -0.633 local terms energy: -62.239301 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -11.114 flat angles C4'-P-C4' energy: -14.367 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -14.729 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: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -230.975604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.975604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.975604 (E_RNA) where: Base-Base interactions energy: -155.140 where: short stacking energy: -64.144 Base-Backbone interact. energy: -0.239 local terms energy: -75.597396 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -13.399 flat angles C4'-P-C4' energy: -15.444 flat angles P-C4'-P energy: -13.059 tors. eta vs tors. theta energy: -19.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -223.736199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.736199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.736199 (E_RNA) where: Base-Base interactions energy: -158.915 where: short stacking energy: -71.023 Base-Backbone interact. energy: -0.019 local terms energy: -64.802469 where: bonds (distance) C4'-P energy: -8.384 bonds (distance) P-C4' energy: -13.395 flat angles C4'-P-C4' energy: -14.134 flat angles P-C4'-P energy: -9.398 tors. eta vs tors. theta energy: -19.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -129.742613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.742613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.742613 (E_RNA) where: Base-Base interactions energy: -81.855 where: short stacking energy: -38.403 Base-Backbone interact. energy: -0.177 local terms energy: -47.711070 where: bonds (distance) C4'-P energy: -9.213 bonds (distance) P-C4' energy: -13.305 flat angles C4'-P-C4' energy: -9.075 flat angles P-C4'-P energy: -6.687 tors. eta vs tors. theta energy: -9.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -269.461145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.461145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.461145 (E_RNA) where: Base-Base interactions energy: -199.476 where: short stacking energy: -78.824 Base-Backbone interact. energy: -0.124 local terms energy: -69.861827 where: bonds (distance) C4'-P energy: -13.538 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -3.757 tors. eta vs tors. theta energy: -18.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -262.989290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.989290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.989290 (E_RNA) where: Base-Base interactions energy: -182.625 where: short stacking energy: -74.503 Base-Backbone interact. energy: -0.008 local terms energy: -80.356661 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -17.771 flat angles C4'-P-C4' energy: -13.795 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -20.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -265.370108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.370108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.370108 (E_RNA) where: Base-Base interactions energy: -192.075 where: short stacking energy: -71.610 Base-Backbone interact. energy: -0.026 local terms energy: -73.269160 where: bonds (distance) C4'-P energy: -14.308 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -15.797 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -17.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -258.766579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.766579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.766579 (E_RNA) where: Base-Base interactions energy: -186.138 where: short stacking energy: -71.446 Base-Backbone interact. energy: -0.141 local terms energy: -72.488061 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -15.823 flat angles P-C4'-P energy: -8.798 tors. eta vs tors. theta energy: -16.512 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: 6 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -250.117347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.117347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.117347 (E_RNA) where: Base-Base interactions energy: -171.811 where: short stacking energy: -64.107 Base-Backbone interact. energy: -0.000 local terms energy: -78.306267 where: bonds (distance) C4'-P energy: -14.359 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -21.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -246.560614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.560614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.560614 (E_RNA) where: Base-Base interactions energy: -171.138 where: short stacking energy: -62.514 Base-Backbone interact. energy: -0.047 local terms energy: -75.375486 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -16.064 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -16.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -206.501239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.501239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.501239 (E_RNA) where: Base-Base interactions energy: -140.536 where: short stacking energy: -54.946 Base-Backbone interact. energy: -0.305 local terms energy: -65.660299 where: bonds (distance) C4'-P energy: -13.522 bonds (distance) P-C4' energy: -12.417 flat angles C4'-P-C4' energy: -13.284 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: -15.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -233.208514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.208514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.208514 (E_RNA) where: Base-Base interactions energy: -168.567 where: short stacking energy: -60.167 Base-Backbone interact. energy: -1.165 local terms energy: -63.476131 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -12.437 flat angles C4'-P-C4' energy: -11.926 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -14.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -227.525434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.525434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.525434 (E_RNA) where: Base-Base interactions energy: -158.824 where: short stacking energy: -70.833 Base-Backbone interact. energy: -0.042 local terms energy: -68.659048 where: bonds (distance) C4'-P energy: -12.810 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -6.636 tors. eta vs tors. theta energy: -16.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -83.400806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.400806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.400806 (E_RNA) where: Base-Base interactions energy: -35.265 where: short stacking energy: -33.703 Base-Backbone interact. energy: -0.279 local terms energy: -47.856789 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -9.587 flat angles C4'-P-C4' energy: -10.987 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -3.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -264.868828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.868828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.868828 (E_RNA) where: Base-Base interactions energy: -188.889 where: short stacking energy: -73.877 Base-Backbone interact. energy: -0.127 local terms energy: -75.852497 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -10.159 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -20.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -261.390127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.390127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.390127 (E_RNA) where: Base-Base interactions energy: -187.782 where: short stacking energy: -77.676 Base-Backbone interact. energy: -0.073 local terms energy: -73.535411 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -10.084 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -8.776 tors. eta vs tors. theta energy: -23.439 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: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -256.016351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.016351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.016351 (E_RNA) where: Base-Base interactions energy: -182.133 where: short stacking energy: -64.985 Base-Backbone interact. energy: 1.207 local terms energy: -75.091073 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -15.859 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -7.833 tors. eta vs tors. theta energy: -18.394 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: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -247.365789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.365789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.365789 (E_RNA) where: Base-Base interactions energy: -178.696 where: short stacking energy: -72.258 Base-Backbone interact. energy: -0.448 local terms energy: -68.221323 where: bonds (distance) C4'-P energy: -12.028 bonds (distance) P-C4' energy: -12.371 flat angles C4'-P-C4' energy: -14.853 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -17.401 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: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -243.228872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.228872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.228872 (E_RNA) where: Base-Base interactions energy: -172.763 where: short stacking energy: -71.160 Base-Backbone interact. energy: -0.002 local terms energy: -70.463907 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -8.243 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -20.238 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: 6 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -247.846633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.846633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.846633 (E_RNA) where: Base-Base interactions energy: -173.604 where: short stacking energy: -71.646 Base-Backbone interact. energy: -0.066 local terms energy: -74.176429 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -12.475 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -9.544 tors. eta vs tors. theta energy: -20.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -236.756970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.756970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.756970 (E_RNA) where: Base-Base interactions energy: -166.508 where: short stacking energy: -65.893 Base-Backbone interact. energy: -0.013 local terms energy: -70.236162 where: bonds (distance) C4'-P energy: -15.195 bonds (distance) P-C4' energy: -12.772 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -9.258 tors. eta vs tors. theta energy: -15.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -235.971332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.971332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.971332 (E_RNA) where: Base-Base interactions energy: -163.401 where: short stacking energy: -68.952 Base-Backbone interact. energy: -0.009 local terms energy: -72.560866 where: bonds (distance) C4'-P energy: -13.021 bonds (distance) P-C4' energy: -14.171 flat angles C4'-P-C4' energy: -16.472 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -19.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -200.823585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.823585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.823585 (E_RNA) where: Base-Base interactions energy: -144.414 where: short stacking energy: -56.989 Base-Backbone interact. energy: 1.408 local terms energy: -57.817630 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -10.704 flat angles C4'-P-C4' energy: -6.918 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: -17.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -85.049939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.049939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.049939 (E_RNA) where: Base-Base interactions energy: -35.920 where: short stacking energy: -24.800 Base-Backbone interact. energy: -0.051 local terms energy: -49.078564 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -11.139 flat angles P-C4'-P energy: -5.391 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: 463 Temperature: 0.900000 Total energy: -273.667388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.667388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.667388 (E_RNA) where: Base-Base interactions energy: -194.606 where: short stacking energy: -77.431 Base-Backbone interact. energy: -0.228 local terms energy: -78.832673 where: bonds (distance) C4'-P energy: -18.209 bonds (distance) P-C4' energy: -14.474 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -9.132 tors. eta vs tors. theta energy: -22.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -258.418804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.418804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.418804 (E_RNA) where: Base-Base interactions energy: -178.777 where: short stacking energy: -77.344 Base-Backbone interact. energy: -0.243 local terms energy: -79.398993 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -10.650 tors. eta vs tors. theta energy: -22.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -255.457226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.457226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.457226 (E_RNA) where: Base-Base interactions energy: -180.488 where: short stacking energy: -75.369 Base-Backbone interact. energy: -0.020 local terms energy: -74.949156 where: bonds (distance) C4'-P energy: -10.687 bonds (distance) P-C4' energy: -14.961 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -10.452 tors. eta vs tors. theta energy: -22.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -251.441972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.441972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.441972 (E_RNA) where: Base-Base interactions energy: -179.490 where: short stacking energy: -67.065 Base-Backbone interact. energy: -0.122 local terms energy: -71.829883 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -14.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -244.028415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.028415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.028415 (E_RNA) where: Base-Base interactions energy: -175.980 where: short stacking energy: -64.872 Base-Backbone interact. energy: -1.507 local terms energy: -66.542007 where: bonds (distance) C4'-P energy: -11.793 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -12.129 flat angles P-C4'-P energy: -8.721 tors. eta vs tors. theta energy: -18.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -243.895527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.895527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.895527 (E_RNA) where: Base-Base interactions energy: -169.713 where: short stacking energy: -64.536 Base-Backbone interact. energy: -0.220 local terms energy: -73.962415 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -13.981 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -19.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -241.650224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.650224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.650224 (E_RNA) where: Base-Base interactions energy: -161.063 where: short stacking energy: -73.173 Base-Backbone interact. energy: -0.001 local terms energy: -80.586478 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -22.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -241.027128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.027128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.027128 (E_RNA) where: Base-Base interactions energy: -159.705 where: short stacking energy: -70.964 Base-Backbone interact. energy: -0.008 local terms energy: -81.313865 where: bonds (distance) C4'-P energy: -14.115 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -16.149 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -21.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -195.321314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.321314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.321314 (E_RNA) where: Base-Base interactions energy: -128.057 where: short stacking energy: -52.562 Base-Backbone interact. energy: -0.280 local terms energy: -66.984347 where: bonds (distance) C4'-P energy: -14.719 bonds (distance) P-C4' energy: -14.177 flat angles C4'-P-C4' energy: -13.038 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -13.852 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: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -85.878148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.878148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.878148 (E_RNA) where: Base-Base interactions energy: -38.006 where: short stacking energy: -26.788 Base-Backbone interact. energy: 0.018 local terms energy: -47.889678 where: bonds (distance) C4'-P energy: -13.065 bonds (distance) P-C4' energy: -10.129 flat angles C4'-P-C4' energy: -8.756 flat angles P-C4'-P energy: -8.591 tors. eta vs tors. theta energy: -7.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -259.482872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.482872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.482872 (E_RNA) where: Base-Base interactions energy: -186.480 where: short stacking energy: -78.926 Base-Backbone interact. energy: -0.351 local terms energy: -72.652452 where: bonds (distance) C4'-P energy: -12.338 bonds (distance) P-C4' energy: -15.998 flat angles C4'-P-C4' energy: -12.726 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -19.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -268.317006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.317006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.317006 (E_RNA) where: Base-Base interactions energy: -190.897 where: short stacking energy: -76.401 Base-Backbone interact. energy: -0.025 local terms energy: -77.394869 where: bonds (distance) C4'-P energy: -16.636 bonds (distance) P-C4' energy: -14.084 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -8.172 tors. eta vs tors. theta energy: -20.961 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: 10 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -250.699682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.699682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.699682 (E_RNA) where: Base-Base interactions energy: -184.253 where: short stacking energy: -61.345 Base-Backbone interact. energy: -0.072 local terms energy: -66.375334 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -14.182 flat angles P-C4'-P energy: -7.892 tors. eta vs tors. theta energy: -14.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -248.399259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.399259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.399259 (E_RNA) where: Base-Base interactions energy: -168.530 where: short stacking energy: -74.834 Base-Backbone interact. energy: -0.034 local terms energy: -79.835264 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -14.218 flat angles C4'-P-C4' energy: -15.553 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -19.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -256.722371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.722371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.722371 (E_RNA) where: Base-Base interactions energy: -179.289 where: short stacking energy: -74.149 Base-Backbone interact. energy: -0.051 local terms energy: -77.382674 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -16.833 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -19.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -246.587493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.587493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.587493 (E_RNA) where: Base-Base interactions energy: -176.053 where: short stacking energy: -77.801 Base-Backbone interact. energy: -0.023 local terms energy: -70.510999 where: bonds (distance) C4'-P energy: -11.837 bonds (distance) P-C4' energy: -10.648 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -22.261 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: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -222.311934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.311934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.311934 (E_RNA) where: Base-Base interactions energy: -154.947 where: short stacking energy: -65.180 Base-Backbone interact. energy: -0.190 local terms energy: -67.175050 where: bonds (distance) C4'-P energy: -13.547 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -9.110 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -19.256 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: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -239.316459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.316459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.316459 (E_RNA) where: Base-Base interactions energy: -170.425 where: short stacking energy: -70.492 Base-Backbone interact. energy: -0.042 local terms energy: -68.849657 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -14.455 flat angles C4'-P-C4' energy: -13.804 flat angles P-C4'-P energy: -5.492 tors. eta vs tors. theta energy: -20.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -189.850877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.850877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.850877 (E_RNA) where: Base-Base interactions energy: -130.869 where: short stacking energy: -53.663 Base-Backbone interact. energy: 0.009 local terms energy: -58.990837 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -11.558 flat angles C4'-P-C4' energy: -17.220 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -9.313 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: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -134.281181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.281181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.281181 (E_RNA) where: Base-Base interactions energy: -74.116 where: short stacking energy: -39.929 Base-Backbone interact. energy: -0.261 local terms energy: -59.903704 where: bonds (distance) C4'-P energy: -11.793 bonds (distance) P-C4' energy: -12.580 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -7.344 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: 1, replica: 4 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -258.870891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.870891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.870891 (E_RNA) where: Base-Base interactions energy: -180.044 where: short stacking energy: -71.864 Base-Backbone interact. energy: -0.010 local terms energy: -78.816743 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -11.066 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: 2, replica: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -257.898711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.898711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.898711 (E_RNA) where: Base-Base interactions energy: -179.591 where: short stacking energy: -69.163 Base-Backbone interact. energy: -0.042 local terms energy: -78.265828 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -17.513 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -16.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -262.515927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.515927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.515927 (E_RNA) where: Base-Base interactions energy: -184.537 where: short stacking energy: -77.053 Base-Backbone interact. energy: -0.032 local terms energy: -77.946249 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -14.437 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: -20.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -250.564143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.564143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.564143 (E_RNA) where: Base-Base interactions energy: -178.523 where: short stacking energy: -68.977 Base-Backbone interact. energy: 2.565 local terms energy: -74.606040 where: bonds (distance) C4'-P energy: -14.148 bonds (distance) P-C4' energy: -15.461 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -9.498 tors. eta vs tors. theta energy: -19.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -259.234409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.234409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.234409 (E_RNA) where: Base-Base interactions energy: -189.364 where: short stacking energy: -72.701 Base-Backbone interact. energy: -0.087 local terms energy: -69.783780 where: bonds (distance) C4'-P energy: -12.231 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -16.969 flat angles P-C4'-P energy: -4.967 tors. eta vs tors. theta energy: -21.387 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: 465 Temperature: 1.150000 Total energy: -244.912128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.912128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.912128 (E_RNA) where: Base-Base interactions energy: -171.417 where: short stacking energy: -65.750 Base-Backbone interact. energy: -0.117 local terms energy: -73.377546 where: bonds (distance) C4'-P energy: -15.312 bonds (distance) P-C4' energy: -15.262 flat angles C4'-P-C4' energy: -15.010 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -18.384 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: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -234.525826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.525826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.525826 (E_RNA) where: Base-Base interactions energy: -172.818 where: short stacking energy: -73.765 Base-Backbone interact. energy: -0.041 local terms energy: -61.667267 where: bonds (distance) C4'-P energy: -8.591 bonds (distance) P-C4' energy: -11.012 flat angles C4'-P-C4' energy: -15.284 flat angles P-C4'-P energy: -7.678 tors. eta vs tors. theta energy: -19.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -240.959259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.959259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.959259 (E_RNA) where: Base-Base interactions energy: -171.163 where: short stacking energy: -71.313 Base-Backbone interact. energy: -0.075 local terms energy: -69.721822 where: bonds (distance) C4'-P energy: -13.458 bonds (distance) P-C4' energy: -12.025 flat angles C4'-P-C4' energy: -15.858 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -19.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -202.239306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.239306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.239306 (E_RNA) where: Base-Base interactions energy: -138.023 where: short stacking energy: -55.535 Base-Backbone interact. energy: -0.077 local terms energy: -64.138814 where: bonds (distance) C4'-P energy: -9.470 bonds (distance) P-C4' energy: -14.623 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -15.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -158.957321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.957321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.957321 (E_RNA) where: Base-Base interactions energy: -107.910 where: short stacking energy: -41.002 Base-Backbone interact. energy: -0.169 local terms energy: -50.878112 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -14.237 flat angles C4'-P-C4' energy: -6.308 flat angles P-C4'-P energy: -7.590 tors. eta vs tors. theta energy: -9.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -255.224518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.224518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.224518 (E_RNA) where: Base-Base interactions energy: -177.724 where: short stacking energy: -69.805 Base-Backbone interact. energy: -0.015 local terms energy: -77.485299 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -15.133 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -17.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -259.362969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.362969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.362969 (E_RNA) where: Base-Base interactions energy: -180.013 where: short stacking energy: -79.095 Base-Backbone interact. energy: -0.323 local terms energy: -79.027034 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -12.857 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -21.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -261.852088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.852088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.852088 (E_RNA) where: Base-Base interactions energy: -180.529 where: short stacking energy: -74.389 Base-Backbone interact. energy: -0.128 local terms energy: -81.195157 where: bonds (distance) C4'-P energy: -14.086 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -21.353 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: 466 Temperature: 1.050000 Total energy: -267.172260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.172260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.172260 (E_RNA) where: Base-Base interactions energy: -196.698 where: short stacking energy: -77.154 Base-Backbone interact. energy: -0.171 local terms energy: -70.302497 where: bonds (distance) C4'-P energy: -9.065 bonds (distance) P-C4' energy: -13.528 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -7.353 tors. eta vs tors. theta energy: -23.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -242.892648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.892648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.892648 (E_RNA) where: Base-Base interactions energy: -167.317 where: short stacking energy: -70.506 Base-Backbone interact. energy: -0.080 local terms energy: -75.496102 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -15.122 flat angles C4'-P-C4' energy: -14.852 flat angles P-C4'-P energy: -8.235 tors. eta vs tors. theta energy: -21.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -249.136978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.136978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.136978 (E_RNA) where: Base-Base interactions energy: -179.261 where: short stacking energy: -74.803 Base-Backbone interact. energy: -0.330 local terms energy: -69.546112 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -10.816 flat angles C4'-P-C4' energy: -12.294 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -22.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -240.041153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.041153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.041153 (E_RNA) where: Base-Base interactions energy: -174.712 where: short stacking energy: -71.487 Base-Backbone interact. energy: -0.112 local terms energy: -65.216837 where: bonds (distance) C4'-P energy: -11.834 bonds (distance) P-C4' energy: -10.658 flat angles C4'-P-C4' energy: -12.172 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -19.303 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: 8, replica: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -234.052339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.052339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.052339 (E_RNA) where: Base-Base interactions energy: -164.935 where: short stacking energy: -67.374 Base-Backbone interact. energy: -0.023 local terms energy: -69.094263 where: bonds (distance) C4'-P energy: -12.154 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -11.795 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -17.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -228.738561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.738561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.738561 (E_RNA) where: Base-Base interactions energy: -160.767 where: short stacking energy: -70.573 Base-Backbone interact. energy: -0.027 local terms energy: -67.943896 where: bonds (distance) C4'-P energy: -8.274 bonds (distance) P-C4' energy: -11.198 flat angles C4'-P-C4' energy: -14.528 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -22.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -210.618086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.618086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.618086 (E_RNA) where: Base-Base interactions energy: -142.442 where: short stacking energy: -56.914 Base-Backbone interact. energy: -0.057 local terms energy: -68.119078 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -13.312 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -5.932 tors. eta vs tors. theta energy: -16.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -254.881589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.881589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.881589 (E_RNA) where: Base-Base interactions energy: -182.393 where: short stacking energy: -70.277 Base-Backbone interact. energy: -0.084 local terms energy: -72.405019 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -14.421 flat angles P-C4'-P energy: -9.508 tors. eta vs tors. theta energy: -15.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -261.294969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.294969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.294969 (E_RNA) where: Base-Base interactions energy: -191.539 where: short stacking energy: -73.729 Base-Backbone interact. energy: -0.137 local terms energy: -69.618833 where: bonds (distance) C4'-P energy: -13.311 bonds (distance) P-C4' energy: -12.828 flat angles C4'-P-C4' energy: -12.904 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -19.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -256.959889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.959889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.959889 (E_RNA) where: Base-Base interactions energy: -184.340 where: short stacking energy: -76.501 Base-Backbone interact. energy: -0.069 local terms energy: -72.551667 where: bonds (distance) C4'-P energy: -12.526 bonds (distance) P-C4' energy: -12.277 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -9.223 tors. eta vs tors. theta energy: -22.834 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: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -254.391491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.391491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.391491 (E_RNA) where: Base-Base interactions energy: -182.617 where: short stacking energy: -80.062 Base-Backbone interact. energy: -0.633 local terms energy: -71.141325 where: bonds (distance) C4'-P energy: -15.684 bonds (distance) P-C4' energy: -10.572 flat angles C4'-P-C4' energy: -13.762 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -21.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -255.841865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.841865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.841865 (E_RNA) where: Base-Base interactions energy: -186.668 where: short stacking energy: -71.095 Base-Backbone interact. energy: -0.053 local terms energy: -69.121153 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -12.574 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -4.037 tors. eta vs tors. theta energy: -19.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -254.581815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.581815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.581815 (E_RNA) where: Base-Base interactions energy: -180.653 where: short stacking energy: -70.141 Base-Backbone interact. energy: -0.064 local terms energy: -73.864612 where: bonds (distance) C4'-P energy: -14.967 bonds (distance) P-C4' energy: -16.737 flat angles C4'-P-C4' energy: -14.133 flat angles P-C4'-P energy: -6.484 tors. eta vs tors. theta energy: -21.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -237.854562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.854562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.854562 (E_RNA) where: Base-Base interactions energy: -167.257 where: short stacking energy: -72.030 Base-Backbone interact. energy: -0.026 local terms energy: -70.571667 where: bonds (distance) C4'-P energy: -11.265 bonds (distance) P-C4' energy: -13.187 flat angles C4'-P-C4' energy: -16.112 flat angles P-C4'-P energy: -11.661 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: 8, replica: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -240.608863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.608863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.608863 (E_RNA) where: Base-Base interactions energy: -167.068 where: short stacking energy: -65.217 Base-Backbone interact. energy: -0.063 local terms energy: -73.478176 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -10.449 flat angles C4'-P-C4' energy: -14.160 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -23.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -228.601519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.601519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.601519 (E_RNA) where: Base-Base interactions energy: -162.634 where: short stacking energy: -56.683 Base-Backbone interact. energy: 0.220 local terms energy: -66.187872 where: bonds (distance) C4'-P energy: -10.686 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -10.593 tors. eta vs tors. theta energy: -12.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -230.865875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.865875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.865875 (E_RNA) where: Base-Base interactions energy: -159.227 where: short stacking energy: -62.057 Base-Backbone interact. energy: -0.084 local terms energy: -71.554546 where: bonds (distance) C4'-P energy: -11.287 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -16.605 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -14.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -278.027248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.027248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.027248 (E_RNA) where: Base-Base interactions energy: -200.350 where: short stacking energy: -80.034 Base-Backbone interact. energy: -0.128 local terms energy: -77.549108 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -6.888 tors. eta vs tors. theta energy: -21.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -247.991965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.991965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.991965 (E_RNA) where: Base-Base interactions energy: -177.550 where: short stacking energy: -69.581 Base-Backbone interact. energy: -0.054 local terms energy: -70.387987 where: bonds (distance) C4'-P energy: -10.099 bonds (distance) P-C4' energy: -15.927 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -15.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -256.542135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.542135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.542135 (E_RNA) where: Base-Base interactions energy: -179.298 where: short stacking energy: -69.563 Base-Backbone interact. energy: -1.056 local terms energy: -76.188437 where: bonds (distance) C4'-P energy: -12.956 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -15.356 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -21.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -254.787944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.787944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.787944 (E_RNA) where: Base-Base interactions energy: -187.906 where: short stacking energy: -74.239 Base-Backbone interact. energy: -0.241 local terms energy: -66.641108 where: bonds (distance) C4'-P energy: -7.536 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -14.079 flat angles P-C4'-P energy: -6.016 tors. eta vs tors. theta energy: -23.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -256.117659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.117659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.117659 (E_RNA) where: Base-Base interactions energy: -182.647 where: short stacking energy: -72.754 Base-Backbone interact. energy: -0.112 local terms energy: -73.358498 where: bonds (distance) C4'-P energy: -12.476 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -8.625 tors. eta vs tors. theta energy: -21.446 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: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -245.233507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.233507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.233507 (E_RNA) where: Base-Base interactions energy: -174.825 where: short stacking energy: -72.848 Base-Backbone interact. energy: -0.024 local terms energy: -70.383888 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -12.256 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -6.252 tors. eta vs tors. theta energy: -20.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -238.777866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.777866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.777866 (E_RNA) where: Base-Base interactions energy: -169.280 where: short stacking energy: -68.090 Base-Backbone interact. energy: -0.005 local terms energy: -69.492377 where: bonds (distance) C4'-P energy: -14.261 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -12.121 flat angles P-C4'-P energy: -7.818 tors. eta vs tors. theta energy: -20.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -231.301917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.301917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.301917 (E_RNA) where: Base-Base interactions energy: -160.695 where: short stacking energy: -67.928 Base-Backbone interact. energy: -0.002 local terms energy: -70.605119 where: bonds (distance) C4'-P energy: -10.563 bonds (distance) P-C4' energy: -11.948 flat angles C4'-P-C4' energy: -15.441 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -19.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -235.337572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.337572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.337572 (E_RNA) where: Base-Base interactions energy: -173.703 where: short stacking energy: -59.147 Base-Backbone interact. energy: -0.176 local terms energy: -61.458619 where: bonds (distance) C4'-P energy: -10.302 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -8.135 tors. eta vs tors. theta energy: -11.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -214.508583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.508583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.508583 (E_RNA) where: Base-Base interactions energy: -151.584 where: short stacking energy: -64.910 Base-Backbone interact. energy: -0.022 local terms energy: -62.902297 where: bonds (distance) C4'-P energy: -10.749 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -13.510 flat angles P-C4'-P energy: -5.641 tors. eta vs tors. theta energy: -14.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -262.147669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.147669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.147669 (E_RNA) where: Base-Base interactions energy: -178.278 where: short stacking energy: -70.868 Base-Backbone interact. energy: -0.007 local terms energy: -83.861965 where: bonds (distance) C4'-P energy: -13.212 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -22.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -254.413948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.413948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.413948 (E_RNA) where: Base-Base interactions energy: -184.390 where: short stacking energy: -70.716 Base-Backbone interact. energy: 0.340 local terms energy: -70.364237 where: bonds (distance) C4'-P energy: -12.658 bonds (distance) P-C4' energy: -13.676 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -9.504 tors. eta vs tors. theta energy: -17.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -260.496547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.496547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.496547 (E_RNA) where: Base-Base interactions energy: -186.029 where: short stacking energy: -77.205 Base-Backbone interact. energy: -0.119 local terms energy: -74.348486 where: bonds (distance) C4'-P energy: -9.329 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -14.671 flat angles P-C4'-P energy: -10.379 tors. eta vs tors. theta energy: -23.706 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: 1 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -249.510854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.510854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.510854 (E_RNA) where: Base-Base interactions energy: -172.007 where: short stacking energy: -74.243 Base-Backbone interact. energy: -0.006 local terms energy: -77.498393 where: bonds (distance) C4'-P energy: -14.298 bonds (distance) P-C4' energy: -14.206 flat angles C4'-P-C4' energy: -15.503 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -20.934 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: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -250.341029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.341029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.341029 (E_RNA) where: Base-Base interactions energy: -178.783 where: short stacking energy: -72.742 Base-Backbone interact. energy: -0.213 local terms energy: -71.345323 where: bonds (distance) C4'-P energy: -12.522 bonds (distance) P-C4' energy: -12.346 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -21.208 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: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -244.614158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.614158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.614158 (E_RNA) where: Base-Base interactions energy: -170.147 where: short stacking energy: -69.046 Base-Backbone interact. energy: -0.002 local terms energy: -74.465177 where: bonds (distance) C4'-P energy: -10.906 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -10.032 tors. eta vs tors. theta energy: -21.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -237.334569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.334569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.334569 (E_RNA) where: Base-Base interactions energy: -175.662 where: short stacking energy: -75.015 Base-Backbone interact. energy: -0.229 local terms energy: -61.443544 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -8.030 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -7.138 tors. eta vs tors. theta energy: -15.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -232.983683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.983683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.983683 (E_RNA) where: Base-Base interactions energy: -157.366 where: short stacking energy: -70.730 Base-Backbone interact. energy: -0.000 local terms energy: -75.617802 where: bonds (distance) C4'-P energy: -11.123 bonds (distance) P-C4' energy: -15.021 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -22.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -170.450885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.450885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.450885 (E_RNA) where: Base-Base interactions energy: -112.444 where: short stacking energy: -49.343 Base-Backbone interact. energy: -1.173 local terms energy: -56.834534 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -10.111 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -5.458 tors. eta vs tors. theta energy: -11.767 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: 10, replica: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -214.810744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.810744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.810744 (E_RNA) where: Base-Base interactions energy: -153.591 where: short stacking energy: -56.558 Base-Backbone interact. energy: -0.088 local terms energy: -61.131659 where: bonds (distance) C4'-P energy: -12.762 bonds (distance) P-C4' energy: -12.062 flat angles C4'-P-C4' energy: -13.854 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -11.231 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: 10 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -259.234750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.234750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.234750 (E_RNA) where: Base-Base interactions energy: -189.977 where: short stacking energy: -71.227 Base-Backbone interact. energy: -0.680 local terms energy: -68.577989 where: bonds (distance) C4'-P energy: -14.504 bonds (distance) P-C4' energy: -13.223 flat angles C4'-P-C4' energy: -16.528 flat angles P-C4'-P energy: -9.138 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: 2, replica: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -251.864935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.864935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.864935 (E_RNA) where: Base-Base interactions energy: -175.749 where: short stacking energy: -73.102 Base-Backbone interact. energy: -0.001 local terms energy: -76.114819 where: bonds (distance) C4'-P energy: -15.630 bonds (distance) P-C4' energy: -11.529 flat angles C4'-P-C4' energy: -14.739 flat angles P-C4'-P energy: -10.884 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: 3, replica: 3 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -260.029198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.029198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.029198 (E_RNA) where: Base-Base interactions energy: -187.913 where: short stacking energy: -65.586 Base-Backbone interact. energy: -0.155 local terms energy: -71.961518 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -14.099 flat angles C4'-P-C4' energy: -17.224 flat angles P-C4'-P energy: -7.901 tors. eta vs tors. theta energy: -18.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -251.616417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.616417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.616417 (E_RNA) where: Base-Base interactions energy: -175.564 where: short stacking energy: -68.733 Base-Backbone interact. energy: -0.468 local terms energy: -75.583925 where: bonds (distance) C4'-P energy: -11.887 bonds (distance) P-C4' energy: -16.357 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -22.236 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: 470 Temperature: 1.100000 Total energy: -248.966622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.966622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.966622 (E_RNA) where: Base-Base interactions energy: -175.843 where: short stacking energy: -74.588 Base-Backbone interact. energy: -0.002 local terms energy: -73.121942 where: bonds (distance) C4'-P energy: -12.100 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -6.921 tors. eta vs tors. theta energy: -23.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -248.090479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.090479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.090479 (E_RNA) where: Base-Base interactions energy: -174.081 where: short stacking energy: -66.680 Base-Backbone interact. energy: -0.117 local terms energy: -73.892482 where: bonds (distance) C4'-P energy: -11.262 bonds (distance) P-C4' energy: -14.958 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -10.052 tors. eta vs tors. theta energy: -21.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -249.219187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.219187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.219187 (E_RNA) where: Base-Base interactions energy: -176.990 where: short stacking energy: -74.612 Base-Backbone interact. energy: -0.095 local terms energy: -72.133901 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -16.402 flat angles C4'-P-C4' energy: -13.307 flat angles P-C4'-P energy: -7.099 tors. eta vs tors. theta energy: -21.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -242.033602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.033602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.033602 (E_RNA) where: Base-Base interactions energy: -161.829 where: short stacking energy: -70.482 Base-Backbone interact. energy: -0.579 local terms energy: -79.625405 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -19.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -222.181680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.181680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.181680 (E_RNA) where: Base-Base interactions energy: -158.125 where: short stacking energy: -63.772 Base-Backbone interact. energy: -0.496 local terms energy: -63.561444 where: bonds (distance) C4'-P energy: -14.936 bonds (distance) P-C4' energy: -11.995 flat angles C4'-P-C4' energy: -13.343 flat angles P-C4'-P energy: -5.623 tors. eta vs tors. theta energy: -17.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -122.094058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.094058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.094058 (E_RNA) where: Base-Base interactions energy: -76.771 where: short stacking energy: -41.435 Base-Backbone interact. energy: -0.114 local terms energy: -45.208950 where: bonds (distance) C4'-P energy: -7.850 bonds (distance) P-C4' energy: -16.256 flat angles C4'-P-C4' energy: -7.130 flat angles P-C4'-P energy: -6.240 tors. eta vs tors. theta energy: -7.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -270.511069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.511069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.511069 (E_RNA) where: Base-Base interactions energy: -199.192 where: short stacking energy: -70.401 Base-Backbone interact. energy: -0.067 local terms energy: -71.252694 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -16.567 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -8.753 tors. eta vs tors. theta energy: -14.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -255.381058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.381058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.381058 (E_RNA) where: Base-Base interactions energy: -185.702 where: short stacking energy: -66.000 Base-Backbone interact. energy: -0.319 local terms energy: -69.360154 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -13.424 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -16.920 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: 3, replica: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -254.082881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.082881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.082881 (E_RNA) where: Base-Base interactions energy: -179.110 where: short stacking energy: -74.579 Base-Backbone interact. energy: -0.175 local terms energy: -74.798011 where: bonds (distance) C4'-P energy: -13.730 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -14.229 flat angles P-C4'-P energy: -11.503 tors. eta vs tors. theta energy: -19.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -253.166357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.166357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.166357 (E_RNA) where: Base-Base interactions energy: -182.598 where: short stacking energy: -82.219 Base-Backbone interact. energy: 0.924 local terms energy: -71.492175 where: bonds (distance) C4'-P energy: -6.544 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -21.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -249.886128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.886128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.886128 (E_RNA) where: Base-Base interactions energy: -174.799 where: short stacking energy: -76.888 Base-Backbone interact. energy: -0.144 local terms energy: -74.942413 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -9.865 flat angles C4'-P-C4' energy: -15.986 flat angles P-C4'-P energy: -10.383 tors. eta vs tors. theta energy: -22.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -238.704570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.704570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.704570 (E_RNA) where: Base-Base interactions energy: -167.471 where: short stacking energy: -72.755 Base-Backbone interact. energy: 0.475 local terms energy: -71.708741 where: bonds (distance) C4'-P energy: -11.417 bonds (distance) P-C4' energy: -12.437 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -9.782 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: 7, replica: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -241.363916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.363916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.363916 (E_RNA) where: Base-Base interactions energy: -170.281 where: short stacking energy: -68.554 Base-Backbone interact. energy: 0.057 local terms energy: -71.139177 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -9.090 flat angles C4'-P-C4' energy: -16.218 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -21.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -240.172548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.172548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.172548 (E_RNA) where: Base-Base interactions energy: -169.149 where: short stacking energy: -71.276 Base-Backbone interact. energy: -0.005 local terms energy: -71.019311 where: bonds (distance) C4'-P energy: -8.803 bonds (distance) P-C4' energy: -13.052 flat angles C4'-P-C4' energy: -14.491 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: -20.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -237.774503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.774503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.774503 (E_RNA) where: Base-Base interactions energy: -163.520 where: short stacking energy: -69.265 Base-Backbone interact. energy: -0.049 local terms energy: -74.206126 where: bonds (distance) C4'-P energy: -12.320 bonds (distance) P-C4' energy: -15.945 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -18.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -71.574602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.574602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.574602 (E_RNA) where: Base-Base interactions energy: -23.800 where: short stacking energy: -23.800 Base-Backbone interact. energy: -0.317 local terms energy: -47.457389 where: bonds (distance) C4'-P energy: -11.490 bonds (distance) P-C4' energy: -13.598 flat angles C4'-P-C4' energy: -11.336 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: 1.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -257.449898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.449898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.449898 (E_RNA) where: Base-Base interactions energy: -177.798 where: short stacking energy: -74.715 Base-Backbone interact. energy: -0.010 local terms energy: -79.641479 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -16.424 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -17.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -267.213626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.213626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.213626 (E_RNA) where: Base-Base interactions energy: -198.756 where: short stacking energy: -68.279 Base-Backbone interact. energy: -0.072 local terms energy: -68.385464 where: bonds (distance) C4'-P energy: -12.727 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -4.305 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: 3, replica: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -261.288159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.288159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.288159 (E_RNA) where: Base-Base interactions energy: -190.427 where: short stacking energy: -78.535 Base-Backbone interact. energy: -0.220 local terms energy: -70.641347 where: bonds (distance) C4'-P energy: -15.800 bonds (distance) P-C4' energy: -14.001 flat angles C4'-P-C4' energy: -13.724 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: -18.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -254.700493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.700493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.700493 (E_RNA) where: Base-Base interactions energy: -177.055 where: short stacking energy: -74.397 Base-Backbone interact. energy: -0.248 local terms energy: -77.398090 where: bonds (distance) C4'-P energy: -12.956 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -13.861 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -19.984 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: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -250.348690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.348690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.348690 (E_RNA) where: Base-Base interactions energy: -178.967 where: short stacking energy: -70.993 Base-Backbone interact. energy: -0.118 local terms energy: -71.264103 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -13.132 flat angles C4'-P-C4' energy: -15.448 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -19.038 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: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -239.082795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.082795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.082795 (E_RNA) where: Base-Base interactions energy: -167.193 where: short stacking energy: -71.861 Base-Backbone interact. energy: -0.193 local terms energy: -71.696761 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -10.424 flat angles C4'-P-C4' energy: -15.269 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -20.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -248.889107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.889107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.889107 (E_RNA) where: Base-Base interactions energy: -182.402 where: short stacking energy: -70.188 Base-Backbone interact. energy: -0.461 local terms energy: -66.025671 where: bonds (distance) C4'-P energy: -6.653 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -17.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -236.492655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.492655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.492655 (E_RNA) where: Base-Base interactions energy: -168.187 where: short stacking energy: -64.302 Base-Backbone interact. energy: -0.115 local terms energy: -68.190819 where: bonds (distance) C4'-P energy: -10.178 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -13.605 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -17.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -230.618116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.618116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.618116 (E_RNA) where: Base-Base interactions energy: -158.647 where: short stacking energy: -74.448 Base-Backbone interact. energy: -0.536 local terms energy: -71.435337 where: bonds (distance) C4'-P energy: -11.585 bonds (distance) P-C4' energy: -15.991 flat angles C4'-P-C4' energy: -15.145 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -18.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -74.705937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.705937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.705937 (E_RNA) where: Base-Base interactions energy: -37.651 where: short stacking energy: -17.478 Base-Backbone interact. energy: 0.327 local terms energy: -37.382135 where: bonds (distance) C4'-P energy: -6.513 bonds (distance) P-C4' energy: -12.930 flat angles C4'-P-C4' energy: -8.823 flat angles P-C4'-P energy: -7.430 tors. eta vs tors. theta energy: -1.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -263.657199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.657199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.657199 (E_RNA) where: Base-Base interactions energy: -181.230 where: short stacking energy: -68.355 Base-Backbone interact. energy: -0.075 local terms energy: -82.352816 where: bonds (distance) C4'-P energy: -15.122 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -11.064 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: 2, replica: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -260.294251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.294251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.294251 (E_RNA) where: Base-Base interactions energy: -188.008 where: short stacking energy: -74.031 Base-Backbone interact. energy: -0.383 local terms energy: -71.903678 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -15.422 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -5.562 tors. eta vs tors. theta energy: -18.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -262.985803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.985803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.985803 (E_RNA) where: Base-Base interactions energy: -194.475 where: short stacking energy: -70.264 Base-Backbone interact. energy: -0.146 local terms energy: -68.365092 where: bonds (distance) C4'-P energy: -12.331 bonds (distance) P-C4' energy: -16.886 flat angles C4'-P-C4' energy: -13.775 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -16.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -253.448004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.448004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.448004 (E_RNA) where: Base-Base interactions energy: -172.863 where: short stacking energy: -73.254 Base-Backbone interact. energy: -0.000 local terms energy: -80.584675 where: bonds (distance) C4'-P energy: -14.218 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -15.014 flat angles P-C4'-P energy: -13.237 tors. eta vs tors. theta energy: -21.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -247.460112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.460112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.460112 (E_RNA) where: Base-Base interactions energy: -177.883 where: short stacking energy: -73.315 Base-Backbone interact. energy: -0.093 local terms energy: -69.484186 where: bonds (distance) C4'-P energy: -7.789 bonds (distance) P-C4' energy: -14.654 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -17.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -238.720212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.720212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.720212 (E_RNA) where: Base-Base interactions energy: -165.351 where: short stacking energy: -59.671 Base-Backbone interact. energy: -0.007 local terms energy: -73.361841 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -13.947 flat angles P-C4'-P energy: -10.722 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: 2 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -241.396927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.396927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.396927 (E_RNA) where: Base-Base interactions energy: -169.912 where: short stacking energy: -69.547 Base-Backbone interact. energy: 1.727 local terms energy: -73.211411 where: bonds (distance) C4'-P energy: -12.302 bonds (distance) P-C4' energy: -11.077 flat angles C4'-P-C4' energy: -17.475 flat angles P-C4'-P energy: -12.540 tors. eta vs tors. theta energy: -19.818 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: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -237.911114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.911114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.911114 (E_RNA) where: Base-Base interactions energy: -170.400 where: short stacking energy: -68.641 Base-Backbone interact. energy: -0.027 local terms energy: -67.483993 where: bonds (distance) C4'-P energy: -13.234 bonds (distance) P-C4' energy: -13.027 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -7.642 tors. eta vs tors. theta energy: -16.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -228.105861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.105861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.105861 (E_RNA) where: Base-Base interactions energy: -163.545 where: short stacking energy: -62.951 Base-Backbone interact. energy: -0.926 local terms energy: -63.634578 where: bonds (distance) C4'-P energy: -7.181 bonds (distance) P-C4' energy: -13.567 flat angles C4'-P-C4' energy: -12.069 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -22.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -88.070100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.070100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.070100 (E_RNA) where: Base-Base interactions energy: -41.840 where: short stacking energy: -34.696 Base-Backbone interact. energy: -0.083 local terms energy: -46.147871 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -13.952 flat angles C4'-P-C4' energy: -6.066 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -1.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -273.566540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.566540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.566540 (E_RNA) where: Base-Base interactions energy: -199.004 where: short stacking energy: -81.372 Base-Backbone interact. energy: -0.018 local terms energy: -74.544466 where: bonds (distance) C4'-P energy: -12.562 bonds (distance) P-C4' energy: -15.843 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -5.257 tors. eta vs tors. theta energy: -23.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -256.966188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.966188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.966188 (E_RNA) where: Base-Base interactions energy: -184.992 where: short stacking energy: -77.113 Base-Backbone interact. energy: -0.010 local terms energy: -71.964231 where: bonds (distance) C4'-P energy: -9.852 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -14.869 flat angles P-C4'-P energy: -9.285 tors. eta vs tors. theta energy: -20.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -258.732367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.732367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.732367 (E_RNA) where: Base-Base interactions energy: -183.289 where: short stacking energy: -71.680 Base-Backbone interact. energy: -0.085 local terms energy: -75.358745 where: bonds (distance) C4'-P energy: -11.671 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -10.629 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: 4, replica: 10 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -258.038586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.038586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.038586 (E_RNA) where: Base-Base interactions energy: -193.122 where: short stacking energy: -69.263 Base-Backbone interact. energy: -0.115 local terms energy: -64.801994 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -12.498 flat angles C4'-P-C4' energy: -12.300 flat angles P-C4'-P energy: -8.459 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: 5, replica: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -251.328853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.328853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.328853 (E_RNA) where: Base-Base interactions energy: -175.706 where: short stacking energy: -70.848 Base-Backbone interact. energy: 0.243 local terms energy: -75.865302 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -14.426 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -17.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -243.583742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.583742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.583742 (E_RNA) where: Base-Base interactions energy: -180.949 where: short stacking energy: -64.620 Base-Backbone interact. energy: -0.209 local terms energy: -62.426297 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -11.365 flat angles P-C4'-P energy: -4.789 tors. eta vs tors. theta energy: -14.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -237.737715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.737715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.737715 (E_RNA) where: Base-Base interactions energy: -164.049 where: short stacking energy: -75.403 Base-Backbone interact. energy: -0.064 local terms energy: -73.625397 where: bonds (distance) C4'-P energy: -15.357 bonds (distance) P-C4' energy: -13.557 flat angles C4'-P-C4' energy: -13.706 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -21.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -237.845264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.845264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.845264 (E_RNA) where: Base-Base interactions energy: -169.375 where: short stacking energy: -65.198 Base-Backbone interact. energy: -0.057 local terms energy: -68.412717 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -13.063 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -8.768 tors. eta vs tors. theta energy: -17.599 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: 474 Temperature: 1.300000 Total energy: -244.469224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.469224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.469224 (E_RNA) where: Base-Base interactions energy: -175.213 where: short stacking energy: -62.947 Base-Backbone interact. energy: -0.132 local terms energy: -69.124467 where: bonds (distance) C4'-P energy: -14.293 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -11.727 flat angles P-C4'-P energy: -4.142 tors. eta vs tors. theta energy: -21.367 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: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -88.101128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.101128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.101128 (E_RNA) where: Base-Base interactions energy: -33.284 where: short stacking energy: -29.738 Base-Backbone interact. energy: -0.015 local terms energy: -54.802103 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -14.085 flat angles C4'-P-C4' energy: -9.760 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -6.423 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: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -280.598248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.598248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.598248 (E_RNA) where: Base-Base interactions energy: -201.292 where: short stacking energy: -73.260 Base-Backbone interact. energy: -0.112 local terms energy: -79.194245 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -17.233 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -17.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -254.197825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.197825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.197825 (E_RNA) where: Base-Base interactions energy: -180.777 where: short stacking energy: -77.765 Base-Backbone interact. energy: -0.173 local terms energy: -73.248440 where: bonds (distance) C4'-P energy: -12.257 bonds (distance) P-C4' energy: -14.489 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -11.309 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: 3, replica: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -262.199505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.199505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.199505 (E_RNA) where: Base-Base interactions energy: -185.328 where: short stacking energy: -72.437 Base-Backbone interact. energy: -0.429 local terms energy: -76.442127 where: bonds (distance) C4'-P energy: -15.439 bonds (distance) P-C4' energy: -14.792 flat angles C4'-P-C4' energy: -14.017 flat angles P-C4'-P energy: -11.033 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: 4, replica: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -249.317736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.317736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.317736 (E_RNA) where: Base-Base interactions energy: -175.536 where: short stacking energy: -69.629 Base-Backbone interact. energy: -0.094 local terms energy: -73.687953 where: bonds (distance) C4'-P energy: -9.094 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -20.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -230.039365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.039365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.039365 (E_RNA) where: Base-Base interactions energy: -160.710 where: short stacking energy: -63.437 Base-Backbone interact. energy: -0.313 local terms energy: -69.016403 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -11.961 flat angles C4'-P-C4' energy: -11.716 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -17.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -243.764229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.764229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.764229 (E_RNA) where: Base-Base interactions energy: -170.299 where: short stacking energy: -70.708 Base-Backbone interact. energy: -0.016 local terms energy: -73.449224 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -14.267 flat angles P-C4'-P energy: -10.599 tors. eta vs tors. theta energy: -19.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -245.206434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.206434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.206434 (E_RNA) where: Base-Base interactions energy: -183.874 where: short stacking energy: -69.310 Base-Backbone interact. energy: 0.097 local terms energy: -61.429880 where: bonds (distance) C4'-P energy: -10.009 bonds (distance) P-C4' energy: -12.252 flat angles C4'-P-C4' energy: -14.375 flat angles P-C4'-P energy: -7.344 tors. eta vs tors. theta energy: -17.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -236.819372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.819372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.819372 (E_RNA) where: Base-Base interactions energy: -173.796 where: short stacking energy: -68.884 Base-Backbone interact. energy: -0.305 local terms energy: -62.718387 where: bonds (distance) C4'-P energy: -9.007 bonds (distance) P-C4' energy: -12.634 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -7.870 tors. eta vs tors. theta energy: -18.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -226.056172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.056172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.056172 (E_RNA) where: Base-Base interactions energy: -153.343 where: short stacking energy: -58.542 Base-Backbone interact. energy: -0.113 local terms energy: -72.600279 where: bonds (distance) C4'-P energy: -10.236 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -10.751 tors. eta vs tors. theta energy: -18.001 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: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -85.529944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.529944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.529944 (E_RNA) where: Base-Base interactions energy: -37.861 where: short stacking energy: -37.861 Base-Backbone interact. energy: -0.081 local terms energy: -47.587820 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -10.442 flat angles C4'-P-C4' energy: -5.927 flat angles P-C4'-P energy: -6.323 tors. eta vs tors. theta energy: -10.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -278.845968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.845968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.845968 (E_RNA) where: Base-Base interactions energy: -211.508 where: short stacking energy: -72.278 Base-Backbone interact. energy: -0.119 local terms energy: -67.219028 where: bonds (distance) C4'-P energy: -11.172 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -3.299 tors. eta vs tors. theta energy: -20.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -269.331826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.331826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.331826 (E_RNA) where: Base-Base interactions energy: -193.124 where: short stacking energy: -78.479 Base-Backbone interact. energy: -0.006 local terms energy: -76.201517 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -17.340 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -3.390 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: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -256.108188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.108188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.108188 (E_RNA) where: Base-Base interactions energy: -177.270 where: short stacking energy: -74.234 Base-Backbone interact. energy: -0.589 local terms energy: -78.250036 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -12.561 flat angles C4'-P-C4' energy: -18.231 flat angles P-C4'-P energy: -10.509 tors. eta vs tors. theta energy: -20.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -253.782490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.782490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.782490 (E_RNA) where: Base-Base interactions energy: -180.801 where: short stacking energy: -75.073 Base-Backbone interact. energy: -0.001 local terms energy: -72.980676 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -14.500 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -7.855 tors. eta vs tors. theta energy: -20.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -228.751042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.751042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.751042 (E_RNA) where: Base-Base interactions energy: -161.932 where: short stacking energy: -60.403 Base-Backbone interact. energy: -0.040 local terms energy: -66.778931 where: bonds (distance) C4'-P energy: -14.138 bonds (distance) P-C4' energy: -14.640 flat angles C4'-P-C4' energy: -13.632 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -14.533 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: 6 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -245.549704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.549704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.549704 (E_RNA) where: Base-Base interactions energy: -176.436 where: short stacking energy: -62.513 Base-Backbone interact. energy: -0.159 local terms energy: -68.954012 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -11.746 flat angles C4'-P-C4' energy: -14.151 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -14.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -247.852391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.852391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.852391 (E_RNA) where: Base-Base interactions energy: -175.403 where: short stacking energy: -68.616 Base-Backbone interact. energy: -0.059 local terms energy: -72.390775 where: bonds (distance) C4'-P energy: -11.302 bonds (distance) P-C4' energy: -16.400 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -18.173 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: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -231.576192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.576192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.576192 (E_RNA) where: Base-Base interactions energy: -164.922 where: short stacking energy: -57.546 Base-Backbone interact. energy: -0.108 local terms energy: -66.546462 where: bonds (distance) C4'-P energy: -13.734 bonds (distance) P-C4' energy: -8.817 flat angles C4'-P-C4' energy: -16.784 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -15.421 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: 476 Temperature: 1.300000 Total energy: -225.622874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.622874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.622874 (E_RNA) where: Base-Base interactions energy: -162.585 where: short stacking energy: -59.929 Base-Backbone interact. energy: -0.110 local terms energy: -62.928303 where: bonds (distance) C4'-P energy: -11.507 bonds (distance) P-C4' energy: -13.006 flat angles C4'-P-C4' energy: -13.097 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -13.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -83.304831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -83.304831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -83.304831 (E_RNA) where: Base-Base interactions energy: -34.502 where: short stacking energy: -31.494 Base-Backbone interact. energy: -0.079 local terms energy: -48.724178 where: bonds (distance) C4'-P energy: -15.899 bonds (distance) P-C4' energy: -14.063 flat angles C4'-P-C4' energy: -7.023 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -3.399 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: 1, replica: 1 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -280.897948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.897948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.897948 (E_RNA) where: Base-Base interactions energy: -207.188 where: short stacking energy: -72.508 Base-Backbone interact. energy: -0.083 local terms energy: -73.626686 where: bonds (distance) C4'-P energy: -15.239 bonds (distance) P-C4' energy: -14.661 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -16.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -256.395451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.395451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.395451 (E_RNA) where: Base-Base interactions energy: -172.717 where: short stacking energy: -73.112 Base-Backbone interact. energy: 0.160 local terms energy: -83.838335 where: bonds (distance) C4'-P energy: -14.226 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -21.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -254.496624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.496624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.496624 (E_RNA) where: Base-Base interactions energy: -176.532 where: short stacking energy: -74.370 Base-Backbone interact. energy: -0.077 local terms energy: -77.887591 where: bonds (distance) C4'-P energy: -11.993 bonds (distance) P-C4' energy: -15.872 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -10.909 tors. eta vs tors. theta energy: -20.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -240.938724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.938724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.938724 (E_RNA) where: Base-Base interactions energy: -174.770 where: short stacking energy: -63.750 Base-Backbone interact. energy: -0.056 local terms energy: -66.112679 where: bonds (distance) C4'-P energy: -11.946 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -15.237 flat angles P-C4'-P energy: -11.436 tors. eta vs tors. theta energy: -12.627 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: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -245.824241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.824241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.824241 (E_RNA) where: Base-Base interactions energy: -175.643 where: short stacking energy: -71.114 Base-Backbone interact. energy: -0.068 local terms energy: -70.112989 where: bonds (distance) C4'-P energy: -14.762 bonds (distance) P-C4' energy: -15.734 flat angles C4'-P-C4' energy: -11.984 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -17.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -253.048205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.048205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.048205 (E_RNA) where: Base-Base interactions energy: -173.804 where: short stacking energy: -73.786 Base-Backbone interact. energy: -0.054 local terms energy: -79.190418 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -16.171 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -11.168 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: 7, replica: 6 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -248.540452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.540452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.540452 (E_RNA) where: Base-Base interactions energy: -175.424 where: short stacking energy: -63.978 Base-Backbone interact. energy: -0.081 local terms energy: -73.034795 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -12.337 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -10.585 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: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -244.756783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.756783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.756783 (E_RNA) where: Base-Base interactions energy: -189.591 where: short stacking energy: -59.957 Base-Backbone interact. energy: -0.155 local terms energy: -55.011067 where: bonds (distance) C4'-P energy: -12.557 bonds (distance) P-C4' energy: -7.626 flat angles C4'-P-C4' energy: -13.444 flat angles P-C4'-P energy: -5.467 tors. eta vs tors. theta energy: -15.916 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: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -228.709365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.709365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.709365 (E_RNA) where: Base-Base interactions energy: -166.906 where: short stacking energy: -61.540 Base-Backbone interact. energy: -0.164 local terms energy: -61.638751 where: bonds (distance) C4'-P energy: -11.156 bonds (distance) P-C4' energy: -11.767 flat angles C4'-P-C4' energy: -14.129 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -14.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -69.075146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -69.075146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -69.075146 (E_RNA) where: Base-Base interactions energy: -25.090 where: short stacking energy: -14.016 Base-Backbone interact. energy: -0.155 local terms energy: -43.829672 where: bonds (distance) C4'-P energy: -11.064 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -11.948 flat angles P-C4'-P energy: -5.108 tors. eta vs tors. theta energy: -0.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -278.665011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.665011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.665011 (E_RNA) where: Base-Base interactions energy: -209.253 where: short stacking energy: -71.286 Base-Backbone interact. energy: -0.087 local terms energy: -69.324500 where: bonds (distance) C4'-P energy: -16.031 bonds (distance) P-C4' energy: -15.324 flat angles C4'-P-C4' energy: -14.911 flat angles P-C4'-P energy: -6.857 tors. eta vs tors. theta energy: -16.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -267.432471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.432471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.432471 (E_RNA) where: Base-Base interactions energy: -190.604 where: short stacking energy: -74.994 Base-Backbone interact. energy: -0.023 local terms energy: -76.805312 where: bonds (distance) C4'-P energy: -15.426 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -12.206 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -22.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -244.908130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.908130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.908130 (E_RNA) where: Base-Base interactions energy: -180.631 where: short stacking energy: -68.993 Base-Backbone interact. energy: -0.177 local terms energy: -64.100194 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -6.588 flat angles C4'-P-C4' energy: -15.777 flat angles P-C4'-P energy: -7.735 tors. eta vs tors. theta energy: -18.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -260.139803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.139803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.139803 (E_RNA) where: Base-Base interactions energy: -182.349 where: short stacking energy: -75.173 Base-Backbone interact. energy: -0.447 local terms energy: -77.343544 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -12.865 flat angles C4'-P-C4' energy: -15.376 flat angles P-C4'-P energy: -10.904 tors. eta vs tors. theta energy: -21.973 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: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -252.862038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.862038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.862038 (E_RNA) where: Base-Base interactions energy: -177.813 where: short stacking energy: -76.028 Base-Backbone interact. energy: -0.001 local terms energy: -75.047813 where: bonds (distance) C4'-P energy: -12.161 bonds (distance) P-C4' energy: -14.382 flat angles C4'-P-C4' energy: -14.249 flat angles P-C4'-P energy: -11.306 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: 6, replica: 2 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -234.093623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.093623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.093623 (E_RNA) where: Base-Base interactions energy: -165.913 where: short stacking energy: -71.144 Base-Backbone interact. energy: -0.121 local terms energy: -68.058948 where: bonds (distance) C4'-P energy: -13.664 bonds (distance) P-C4' energy: -13.654 flat angles C4'-P-C4' energy: -14.020 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -15.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -239.851120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.851120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.851120 (E_RNA) where: Base-Base interactions energy: -181.503 where: short stacking energy: -60.892 Base-Backbone interact. energy: -0.076 local terms energy: -58.272387 where: bonds (distance) C4'-P energy: -14.822 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -15.351 flat angles P-C4'-P energy: 0.976 tors. eta vs tors. theta energy: -13.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -226.344631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.344631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.344631 (E_RNA) where: Base-Base interactions energy: -163.805 where: short stacking energy: -63.680 Base-Backbone interact. energy: -0.062 local terms energy: -62.478099 where: bonds (distance) C4'-P energy: -13.907 bonds (distance) P-C4' energy: -11.374 flat angles C4'-P-C4' energy: -8.782 flat angles P-C4'-P energy: -11.904 tors. eta vs tors. theta energy: -16.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -216.560595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.560595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.560595 (E_RNA) where: Base-Base interactions energy: -158.336 where: short stacking energy: -65.962 Base-Backbone interact. energy: -0.379 local terms energy: -57.845469 where: bonds (distance) C4'-P energy: -11.698 bonds (distance) P-C4' energy: -8.409 flat angles C4'-P-C4' energy: -12.173 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -17.009 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: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -80.854731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.854731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.854731 (E_RNA) where: Base-Base interactions energy: -34.389 where: short stacking energy: -34.389 Base-Backbone interact. energy: -0.009 local terms energy: -46.457064 where: bonds (distance) C4'-P energy: -12.263 bonds (distance) P-C4' energy: -12.492 flat angles C4'-P-C4' energy: -8.572 flat angles P-C4'-P energy: -8.190 tors. eta vs tors. theta energy: -4.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -266.783570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.783570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.783570 (E_RNA) where: Base-Base interactions energy: -188.994 where: short stacking energy: -62.890 Base-Backbone interact. energy: 0.141 local terms energy: -77.931132 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: -18.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -261.173582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.173582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.173582 (E_RNA) where: Base-Base interactions energy: -184.530 where: short stacking energy: -70.760 Base-Backbone interact. energy: -0.111 local terms energy: -76.532091 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -12.541 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -18.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -244.336243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.336243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.336243 (E_RNA) where: Base-Base interactions energy: -169.706 where: short stacking energy: -65.071 Base-Backbone interact. energy: -0.896 local terms energy: -73.734419 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -13.593 flat angles C4'-P-C4' energy: -14.526 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -16.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -252.506536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.506536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.506536 (E_RNA) where: Base-Base interactions energy: -176.736 where: short stacking energy: -70.075 Base-Backbone interact. energy: -0.631 local terms energy: -75.139152 where: bonds (distance) C4'-P energy: -14.033 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -17.071 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: 3 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -251.023324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.023324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.023324 (E_RNA) where: Base-Base interactions energy: -177.581 where: short stacking energy: -72.207 Base-Backbone interact. energy: -0.002 local terms energy: -73.439917 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -13.024 flat angles C4'-P-C4' energy: -15.130 flat angles P-C4'-P energy: -8.277 tors. eta vs tors. theta energy: -21.557 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: 6, replica: 2 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -243.118497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.118497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.118497 (E_RNA) where: Base-Base interactions energy: -176.102 where: short stacking energy: -67.317 Base-Backbone interact. energy: -0.155 local terms energy: -66.862318 where: bonds (distance) C4'-P energy: -11.193 bonds (distance) P-C4' energy: -14.179 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -7.883 tors. eta vs tors. theta energy: -18.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -238.648089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.648089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.648089 (E_RNA) where: Base-Base interactions energy: -176.496 where: short stacking energy: -71.421 Base-Backbone interact. energy: -0.560 local terms energy: -61.591823 where: bonds (distance) C4'-P energy: -13.138 bonds (distance) P-C4' energy: -11.090 flat angles C4'-P-C4' energy: -13.142 flat angles P-C4'-P energy: -5.738 tors. eta vs tors. theta energy: -18.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -236.522439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.522439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.522439 (E_RNA) where: Base-Base interactions energy: -165.390 where: short stacking energy: -65.783 Base-Backbone interact. energy: -0.099 local terms energy: -71.033291 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -14.661 flat angles C4'-P-C4' energy: -15.009 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -18.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -227.139331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.139331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.139331 (E_RNA) where: Base-Base interactions energy: -157.830 where: short stacking energy: -60.455 Base-Backbone interact. energy: -0.028 local terms energy: -69.281698 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -12.693 flat angles P-C4'-P energy: -6.372 tors. eta vs tors. theta energy: -20.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -79.589046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.589046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.589046 (E_RNA) where: Base-Base interactions energy: -24.380 where: short stacking energy: -19.920 Base-Backbone interact. energy: -0.318 local terms energy: -54.890433 where: bonds (distance) C4'-P energy: -12.976 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -10.269 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -3.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -264.672676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.672676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.672676 (E_RNA) where: Base-Base interactions energy: -189.352 where: short stacking energy: -79.752 Base-Backbone interact. energy: -0.212 local terms energy: -75.108358 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -12.601 flat angles C4'-P-C4' energy: -14.097 flat angles P-C4'-P energy: -9.035 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: 2, replica: 1 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -262.786868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.786868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.786868 (E_RNA) where: Base-Base interactions energy: -187.989 where: short stacking energy: -66.441 Base-Backbone interact. energy: -0.118 local terms energy: -74.679189 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -13.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -253.212358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.212358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.212358 (E_RNA) where: Base-Base interactions energy: -165.538 where: short stacking energy: -77.814 Base-Backbone interact. energy: -0.002 local terms energy: -87.671802 where: bonds (distance) C4'-P energy: -16.128 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -15.635 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: 4, replica: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -243.915548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.915548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.915548 (E_RNA) where: Base-Base interactions energy: -175.803 where: short stacking energy: -63.006 Base-Backbone interact. energy: -0.368 local terms energy: -67.744945 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -10.950 flat angles C4'-P-C4' energy: -14.183 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -15.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -247.125728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.125728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.125728 (E_RNA) where: Base-Base interactions energy: -186.781 where: short stacking energy: -62.751 Base-Backbone interact. energy: 0.489 local terms energy: -60.833676 where: bonds (distance) C4'-P energy: -8.356 bonds (distance) P-C4' energy: -14.755 flat angles C4'-P-C4' energy: -13.727 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: -15.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -244.067594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.067594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.067594 (E_RNA) where: Base-Base interactions energy: -174.549 where: short stacking energy: -66.601 Base-Backbone interact. energy: -0.089 local terms energy: -69.429877 where: bonds (distance) C4'-P energy: -10.383 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -13.097 flat angles P-C4'-P energy: -9.646 tors. eta vs tors. theta energy: -19.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -234.916064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.916064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.916064 (E_RNA) where: Base-Base interactions energy: -167.541 where: short stacking energy: -73.860 Base-Backbone interact. energy: -0.000 local terms energy: -67.374480 where: bonds (distance) C4'-P energy: -8.815 bonds (distance) P-C4' energy: -11.089 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -8.056 tors. eta vs tors. theta energy: -21.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -229.252075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.252075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.252075 (E_RNA) where: Base-Base interactions energy: -165.807 where: short stacking energy: -73.115 Base-Backbone interact. energy: -0.095 local terms energy: -63.350580 where: bonds (distance) C4'-P energy: -11.105 bonds (distance) P-C4' energy: -9.914 flat angles C4'-P-C4' energy: -14.413 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -19.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -177.273892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.273892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.273892 (E_RNA) where: Base-Base interactions energy: -117.854 where: short stacking energy: -47.343 Base-Backbone interact. energy: -0.023 local terms energy: -59.397180 where: bonds (distance) C4'-P energy: -12.191 bonds (distance) P-C4' energy: -14.653 flat angles C4'-P-C4' energy: -12.662 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: -11.071 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: 5 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -71.876066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -71.876066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -71.876066 (E_RNA) where: Base-Base interactions energy: -21.879 where: short stacking energy: -21.879 Base-Backbone interact. energy: -0.051 local terms energy: -49.946627 where: bonds (distance) C4'-P energy: -9.122 bonds (distance) P-C4' energy: -14.856 flat angles C4'-P-C4' energy: -14.213 flat angles P-C4'-P energy: -8.407 tors. eta vs tors. theta energy: -3.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -264.675120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.675120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.675120 (E_RNA) where: Base-Base interactions energy: -190.625 where: short stacking energy: -71.354 Base-Backbone interact. energy: -0.084 local terms energy: -73.965964 where: bonds (distance) C4'-P energy: -15.290 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -5.513 tors. eta vs tors. theta energy: -21.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -260.276356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.276356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.276356 (E_RNA) where: Base-Base interactions energy: -180.613 where: short stacking energy: -73.302 Base-Backbone interact. energy: -0.003 local terms energy: -79.660853 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -17.794 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: 1 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -260.395340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.395340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.395340 (E_RNA) where: Base-Base interactions energy: -184.147 where: short stacking energy: -65.334 Base-Backbone interact. energy: -0.137 local terms energy: -76.111364 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -17.414 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -17.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -254.522660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.522660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.522660 (E_RNA) where: Base-Base interactions energy: -179.944 where: short stacking energy: -69.896 Base-Backbone interact. energy: -0.000 local terms energy: -74.578064 where: bonds (distance) C4'-P energy: -11.929 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -21.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -243.828683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.828683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.828683 (E_RNA) where: Base-Base interactions energy: -172.800 where: short stacking energy: -64.082 Base-Backbone interact. energy: -0.276 local terms energy: -70.752517 where: bonds (distance) C4'-P energy: -9.038 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -16.945 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: -14.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -244.893382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.893382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.893382 (E_RNA) where: Base-Base interactions energy: -177.214 where: short stacking energy: -67.180 Base-Backbone interact. energy: -0.009 local terms energy: -67.669519 where: bonds (distance) C4'-P energy: -11.829 bonds (distance) P-C4' energy: -13.165 flat angles C4'-P-C4' energy: -16.971 flat angles P-C4'-P energy: -7.604 tors. eta vs tors. theta energy: -18.101 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: 7, replica: 6 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -244.725938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.725938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.725938 (E_RNA) where: Base-Base interactions energy: -182.596 where: short stacking energy: -63.852 Base-Backbone interact. energy: -0.127 local terms energy: -62.003410 where: bonds (distance) C4'-P energy: -12.479 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -12.661 flat angles P-C4'-P energy: -6.570 tors. eta vs tors. theta energy: -14.299 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: 8, replica: 8 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -238.836351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.836351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.836351 (E_RNA) where: Base-Base interactions energy: -168.703 where: short stacking energy: -74.227 Base-Backbone interact. energy: 1.047 local terms energy: -71.180300 where: bonds (distance) C4'-P energy: -16.467 bonds (distance) P-C4' energy: -8.179 flat angles C4'-P-C4' energy: -16.093 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -20.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -172.276842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.276842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.276842 (E_RNA) where: Base-Base interactions energy: -115.653 where: short stacking energy: -56.723 Base-Backbone interact. energy: -0.010 local terms energy: -56.613914 where: bonds (distance) C4'-P energy: -13.510 bonds (distance) P-C4' energy: -10.504 flat angles C4'-P-C4' energy: -12.680 flat angles P-C4'-P energy: -4.820 tors. eta vs tors. theta energy: -15.100 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: 5 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -78.379530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.379530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.379530 (E_RNA) where: Base-Base interactions energy: -43.554 where: short stacking energy: -20.745 Base-Backbone interact. energy: 0.634 local terms energy: -35.459324 where: bonds (distance) C4'-P energy: -8.718 bonds (distance) P-C4' energy: -11.733 flat angles C4'-P-C4' energy: -13.301 flat angles P-C4'-P energy: -6.153 tors. eta vs tors. theta energy: 4.445 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: 1, replica: 7 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -269.169211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.169211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.169211 (E_RNA) where: Base-Base interactions energy: -193.236 where: short stacking energy: -77.836 Base-Backbone interact. energy: -0.037 local terms energy: -75.895987 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -6.665 tors. eta vs tors. theta energy: -22.352 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: 4 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -256.371934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.371934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.371934 (E_RNA) where: Base-Base interactions energy: -182.361 where: short stacking energy: -74.787 Base-Backbone interact. energy: -0.086 local terms energy: -73.925507 where: bonds (distance) C4'-P energy: -13.460 bonds (distance) P-C4' energy: -15.399 flat angles C4'-P-C4' energy: -17.107 flat angles P-C4'-P energy: -11.007 tors. eta vs tors. theta energy: -16.952 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: 482 Temperature: 1.000000 Total energy: -257.466837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.466837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.466837 (E_RNA) where: Base-Base interactions energy: -183.329 where: short stacking energy: -72.718 Base-Backbone interact. energy: -0.018 local terms energy: -74.119547 where: bonds (distance) C4'-P energy: -15.916 bonds (distance) P-C4' energy: -14.666 flat angles C4'-P-C4' energy: -16.393 flat angles P-C4'-P energy: -6.775 tors. eta vs tors. theta energy: -20.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -251.945680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.945680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.945680 (E_RNA) where: Base-Base interactions energy: -181.940 where: short stacking energy: -70.672 Base-Backbone interact. energy: -0.026 local terms energy: -69.979397 where: bonds (distance) C4'-P energy: -8.876 bonds (distance) P-C4' energy: -11.971 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -14.017 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: 5, replica: 3 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -248.123293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.123293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.123293 (E_RNA) where: Base-Base interactions energy: -182.417 where: short stacking energy: -74.145 Base-Backbone interact. energy: -0.002 local terms energy: -65.704512 where: bonds (distance) C4'-P energy: -9.245 bonds (distance) P-C4' energy: -11.474 flat angles C4'-P-C4' energy: -15.374 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -18.056 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: 10 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -207.960438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.960438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.960438 (E_RNA) where: Base-Base interactions energy: -142.127 where: short stacking energy: -62.463 Base-Backbone interact. energy: -0.017 local terms energy: -65.815862 where: bonds (distance) C4'-P energy: -7.956 bonds (distance) P-C4' energy: -14.243 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -16.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -242.783556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.783556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.783556 (E_RNA) where: Base-Base interactions energy: -175.831 where: short stacking energy: -71.391 Base-Backbone interact. energy: -0.041 local terms energy: -66.911655 where: bonds (distance) C4'-P energy: -10.240 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -4.002 tors. eta vs tors. theta energy: -21.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -237.914605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.914605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.914605 (E_RNA) where: Base-Base interactions energy: -173.955 where: short stacking energy: -71.736 Base-Backbone interact. energy: -0.136 local terms energy: -63.823039 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -12.756 flat angles C4'-P-C4' energy: -13.782 flat angles P-C4'-P energy: -6.096 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: 9, replica: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -230.562499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.562499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.562499 (E_RNA) where: Base-Base interactions energy: -161.854 where: short stacking energy: -67.614 Base-Backbone interact. energy: -0.188 local terms energy: -68.519873 where: bonds (distance) C4'-P energy: -13.172 bonds (distance) P-C4' energy: -13.784 flat angles C4'-P-C4' energy: -14.287 flat angles P-C4'-P energy: -8.533 tors. eta vs tors. theta energy: -18.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -74.231645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.231645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.231645 (E_RNA) where: Base-Base interactions energy: -28.900 where: short stacking energy: -20.825 Base-Backbone interact. energy: -0.293 local terms energy: -45.038527 where: bonds (distance) C4'-P energy: -9.702 bonds (distance) P-C4' energy: -14.192 flat angles C4'-P-C4' energy: -11.393 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: 0.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -261.955255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.955255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.955255 (E_RNA) where: Base-Base interactions energy: -178.197 where: short stacking energy: -75.513 Base-Backbone interact. energy: 0.752 local terms energy: -84.510742 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -12.515 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: 2, replica: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -263.776830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.776830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.776830 (E_RNA) where: Base-Base interactions energy: -194.116 where: short stacking energy: -75.913 Base-Backbone interact. energy: -0.979 local terms energy: -68.681688 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -16.565 flat angles C4'-P-C4' energy: -16.890 flat angles P-C4'-P energy: -1.515 tors. eta vs tors. theta energy: -20.300 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: 3, replica: 4 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -266.724618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.724618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.724618 (E_RNA) where: Base-Base interactions energy: -198.803 where: short stacking energy: -66.798 Base-Backbone interact. energy: -0.039 local terms energy: -67.882118 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -14.885 flat angles P-C4'-P energy: -6.545 tors. eta vs tors. theta energy: -16.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -256.725679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.725679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.725679 (E_RNA) where: Base-Base interactions energy: -179.802 where: short stacking energy: -73.016 Base-Backbone interact. energy: -0.341 local terms energy: -76.582489 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -7.990 tors. eta vs tors. theta energy: -19.602 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: 483 Temperature: 1.100000 Total energy: -260.069388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.069388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.069388 (E_RNA) where: Base-Base interactions energy: -186.178 where: short stacking energy: -71.654 Base-Backbone interact. energy: -0.262 local terms energy: -73.629880 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -14.216 flat angles C4'-P-C4' energy: -14.123 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: -19.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -252.031701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.031701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.031701 (E_RNA) where: Base-Base interactions energy: -182.040 where: short stacking energy: -75.868 Base-Backbone interact. energy: -0.228 local terms energy: -69.764360 where: bonds (distance) C4'-P energy: -12.380 bonds (distance) P-C4' energy: -10.867 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -19.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -213.291168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.291168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.291168 (E_RNA) where: Base-Base interactions energy: -152.528 where: short stacking energy: -69.292 Base-Backbone interact. energy: -0.045 local terms energy: -60.717858 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -13.788 flat angles C4'-P-C4' energy: -10.157 flat angles P-C4'-P energy: -6.631 tors. eta vs tors. theta energy: -14.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -237.010403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.010403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.010403 (E_RNA) where: Base-Base interactions energy: -164.856 where: short stacking energy: -60.861 Base-Backbone interact. energy: -0.440 local terms energy: -71.714867 where: bonds (distance) C4'-P energy: -12.629 bonds (distance) P-C4' energy: -12.904 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -19.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -231.873037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.873037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.873037 (E_RNA) where: Base-Base interactions energy: -168.675 where: short stacking energy: -70.157 Base-Backbone interact. energy: -0.000 local terms energy: -63.198153 where: bonds (distance) C4'-P energy: -9.023 bonds (distance) P-C4' energy: -10.824 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -7.630 tors. eta vs tors. theta energy: -20.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -127.619982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.619982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.619982 (E_RNA) where: Base-Base interactions energy: -72.083 where: short stacking energy: -32.632 Base-Backbone interact. energy: -0.083 local terms energy: -55.454137 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -13.679 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -1.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -267.677958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.677958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.677958 (E_RNA) where: Base-Base interactions energy: -188.379 where: short stacking energy: -74.513 Base-Backbone interact. energy: -0.068 local terms energy: -79.230755 where: bonds (distance) C4'-P energy: -14.505 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -8.209 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: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -261.710628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.710628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.710628 (E_RNA) where: Base-Base interactions energy: -194.006 where: short stacking energy: -77.351 Base-Backbone interact. energy: -0.055 local terms energy: -67.650116 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -13.277 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -4.402 tors. eta vs tors. theta energy: -20.337 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: 4 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -255.950384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.950384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.950384 (E_RNA) where: Base-Base interactions energy: -181.061 where: short stacking energy: -72.209 Base-Backbone interact. energy: -0.072 local terms energy: -74.817093 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -12.464 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -8.068 tors. eta vs tors. theta energy: -19.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -247.884930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.884930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.884930 (E_RNA) where: Base-Base interactions energy: -175.477 where: short stacking energy: -73.110 Base-Backbone interact. energy: -0.995 local terms energy: -71.412913 where: bonds (distance) C4'-P energy: -11.726 bonds (distance) P-C4' energy: -14.705 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: -18.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -256.184868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.184868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.184868 (E_RNA) where: Base-Base interactions energy: -185.522 where: short stacking energy: -75.529 Base-Backbone interact. energy: -1.019 local terms energy: -69.643582 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -11.513 flat angles C4'-P-C4' energy: -14.129 flat angles P-C4'-P energy: -7.760 tors. eta vs tors. theta energy: -20.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -263.607173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.607173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.607173 (E_RNA) where: Base-Base interactions energy: -188.749 where: short stacking energy: -74.454 Base-Backbone interact. energy: -0.061 local terms energy: -74.797490 where: bonds (distance) C4'-P energy: -15.328 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -11.592 flat angles P-C4'-P energy: -8.135 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: 7, replica: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -246.607525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.607525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.607525 (E_RNA) where: Base-Base interactions energy: -177.368 where: short stacking energy: -67.400 Base-Backbone interact. energy: -0.069 local terms energy: -69.169921 where: bonds (distance) C4'-P energy: -14.679 bonds (distance) P-C4' energy: -11.600 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: -20.445 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: 10 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -214.265660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.265660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.265660 (E_RNA) where: Base-Base interactions energy: -151.557 where: short stacking energy: -62.352 Base-Backbone interact. energy: -0.125 local terms energy: -62.583541 where: bonds (distance) C4'-P energy: -10.413 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -10.677 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -16.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -239.322767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.322767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.322767 (E_RNA) where: Base-Base interactions energy: -173.148 where: short stacking energy: -68.421 Base-Backbone interact. energy: -0.014 local terms energy: -66.161711 where: bonds (distance) C4'-P energy: -15.791 bonds (distance) P-C4' energy: -10.980 flat angles C4'-P-C4' energy: -13.376 flat angles P-C4'-P energy: -7.577 tors. eta vs tors. theta energy: -18.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -92.414734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -92.414734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -92.414734 (E_RNA) where: Base-Base interactions energy: -47.140 where: short stacking energy: -25.587 Base-Backbone interact. energy: -0.059 local terms energy: -45.215823 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -11.650 flat angles C4'-P-C4' energy: -11.275 flat angles P-C4'-P energy: -5.615 tors. eta vs tors. theta energy: 0.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -255.777505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.777505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.777505 (E_RNA) where: Base-Base interactions energy: -187.442 where: short stacking energy: -71.832 Base-Backbone interact. energy: -0.162 local terms energy: -68.172954 where: bonds (distance) C4'-P energy: -11.014 bonds (distance) P-C4' energy: -14.148 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -13.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -263.323332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.323332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.323332 (E_RNA) where: Base-Base interactions energy: -185.799 where: short stacking energy: -73.111 Base-Backbone interact. energy: -0.284 local terms energy: -77.240743 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -17.442 flat angles P-C4'-P energy: -11.777 tors. eta vs tors. theta energy: -19.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -267.443231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.443231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.443231 (E_RNA) where: Base-Base interactions energy: -201.663 where: short stacking energy: -75.881 Base-Backbone interact. energy: -0.041 local terms energy: -65.740187 where: bonds (distance) C4'-P energy: -6.030 bonds (distance) P-C4' energy: -13.676 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -7.572 tors. eta vs tors. theta energy: -21.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -253.115510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.115510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.115510 (E_RNA) where: Base-Base interactions energy: -179.794 where: short stacking energy: -76.566 Base-Backbone interact. energy: 0.696 local terms energy: -74.016916 where: bonds (distance) C4'-P energy: -12.839 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -20.216 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: 1 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -254.400398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.400398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.400398 (E_RNA) where: Base-Base interactions energy: -177.291 where: short stacking energy: -74.888 Base-Backbone interact. energy: -0.011 local terms energy: -77.098508 where: bonds (distance) C4'-P energy: -15.499 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -11.916 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -18.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -250.235306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.235306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.235306 (E_RNA) where: Base-Base interactions energy: -173.935 where: short stacking energy: -65.885 Base-Backbone interact. energy: -0.259 local terms energy: -76.042105 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -10.238 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: 7, replica: 6 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -247.943303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.943303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.943303 (E_RNA) where: Base-Base interactions energy: -166.387 where: short stacking energy: -72.531 Base-Backbone interact. energy: -0.108 local terms energy: -81.448390 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -16.367 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -22.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -237.735368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.735368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.735368 (E_RNA) where: Base-Base interactions energy: -173.451 where: short stacking energy: -63.082 Base-Backbone interact. energy: -0.141 local terms energy: -64.143360 where: bonds (distance) C4'-P energy: -12.603 bonds (distance) P-C4' energy: -15.546 flat angles C4'-P-C4' energy: -13.150 flat angles P-C4'-P energy: -6.494 tors. eta vs tors. theta energy: -16.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -221.336486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.336486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.336486 (E_RNA) where: Base-Base interactions energy: -166.568 where: short stacking energy: -59.041 Base-Backbone interact. energy: -0.071 local terms energy: -54.697410 where: bonds (distance) C4'-P energy: -8.401 bonds (distance) P-C4' energy: -11.511 flat angles C4'-P-C4' energy: -12.226 flat angles P-C4'-P energy: -7.607 tors. eta vs tors. theta energy: -14.953 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: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -75.931979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.931979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.931979 (E_RNA) where: Base-Base interactions energy: -33.047 where: short stacking energy: -32.465 Base-Backbone interact. energy: -0.210 local terms energy: -42.675582 where: bonds (distance) C4'-P energy: -14.372 bonds (distance) P-C4' energy: -7.975 flat angles C4'-P-C4' energy: -10.805 flat angles P-C4'-P energy: -2.916 tors. eta vs tors. theta energy: -6.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -261.035211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.035211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.035211 (E_RNA) where: Base-Base interactions energy: -185.336 where: short stacking energy: -75.743 Base-Backbone interact. energy: -0.125 local terms energy: -75.573534 where: bonds (distance) C4'-P energy: -16.918 bonds (distance) P-C4' energy: -15.338 flat angles C4'-P-C4' energy: -13.877 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -18.831 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: 486 Temperature: 0.950000 Total energy: -274.724432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.724432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.724432 (E_RNA) where: Base-Base interactions energy: -205.160 where: short stacking energy: -73.581 Base-Backbone interact. energy: -0.112 local terms energy: -69.452068 where: bonds (distance) C4'-P energy: -10.391 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -5.520 tors. eta vs tors. theta energy: -19.247 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: 3 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -265.664453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.664453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.664453 (E_RNA) where: Base-Base interactions energy: -192.126 where: short stacking energy: -72.847 Base-Backbone interact. energy: -0.397 local terms energy: -73.141535 where: bonds (distance) C4'-P energy: -10.141 bonds (distance) P-C4' energy: -15.212 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -8.477 tors. eta vs tors. theta energy: -20.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -267.114161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.114161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.114161 (E_RNA) where: Base-Base interactions energy: -196.338 where: short stacking energy: -73.747 Base-Backbone interact. energy: -1.173 local terms energy: -69.603169 where: bonds (distance) C4'-P energy: -13.967 bonds (distance) P-C4' energy: -10.956 flat angles C4'-P-C4' energy: -13.329 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -20.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -251.480903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.480903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.480903 (E_RNA) where: Base-Base interactions energy: -183.173 where: short stacking energy: -77.333 Base-Backbone interact. energy: -0.003 local terms energy: -68.305791 where: bonds (distance) C4'-P energy: -10.475 bonds (distance) P-C4' energy: -10.827 flat angles C4'-P-C4' energy: -14.004 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -22.260 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: 1 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -244.350660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.350660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.350660 (E_RNA) where: Base-Base interactions energy: -170.966 where: short stacking energy: -72.477 Base-Backbone interact. energy: -0.053 local terms energy: -73.332546 where: bonds (distance) C4'-P energy: -12.532 bonds (distance) P-C4' energy: -14.526 flat angles C4'-P-C4' energy: -16.118 flat angles P-C4'-P energy: -11.313 tors. eta vs tors. theta energy: -18.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -241.979478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.979478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.979478 (E_RNA) where: Base-Base interactions energy: -173.852 where: short stacking energy: -66.600 Base-Backbone interact. energy: -0.769 local terms energy: -67.357836 where: bonds (distance) C4'-P energy: -13.077 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -8.096 tors. eta vs tors. theta energy: -16.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -241.720672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.720672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.720672 (E_RNA) where: Base-Base interactions energy: -169.320 where: short stacking energy: -70.613 Base-Backbone interact. energy: -0.015 local terms energy: -72.384913 where: bonds (distance) C4'-P energy: -14.611 bonds (distance) P-C4' energy: -10.942 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -10.619 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: 9, replica: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -239.807317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.807317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.807317 (E_RNA) where: Base-Base interactions energy: -174.205 where: short stacking energy: -65.299 Base-Backbone interact. energy: -0.093 local terms energy: -65.508853 where: bonds (distance) C4'-P energy: -12.500 bonds (distance) P-C4' energy: -11.043 flat angles C4'-P-C4' energy: -13.138 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -17.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -78.238845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -78.238845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -78.238845 (E_RNA) where: Base-Base interactions energy: -28.353 where: short stacking energy: -25.034 Base-Backbone interact. energy: -0.134 local terms energy: -49.752758 where: bonds (distance) C4'-P energy: -15.663 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -13.362 flat angles P-C4'-P energy: -8.448 tors. eta vs tors. theta energy: 2.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -250.426478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.426478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.426478 (E_RNA) where: Base-Base interactions energy: -176.874 where: short stacking energy: -75.343 Base-Backbone interact. energy: -0.246 local terms energy: -73.306404 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -11.903 flat angles P-C4'-P energy: -12.152 tors. eta vs tors. theta energy: -18.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -264.916723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.916723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.916723 (E_RNA) where: Base-Base interactions energy: -183.829 where: short stacking energy: -77.142 Base-Backbone interact. energy: -0.114 local terms energy: -80.973510 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -11.806 tors. eta vs tors. theta energy: -21.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -255.527712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.527712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.527712 (E_RNA) where: Base-Base interactions energy: -189.255 where: short stacking energy: -64.539 Base-Backbone interact. energy: -0.065 local terms energy: -66.207540 where: bonds (distance) C4'-P energy: -10.944 bonds (distance) P-C4' energy: -15.860 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -9.006 tors. eta vs tors. theta energy: -14.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -255.472814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.472814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.472814 (E_RNA) where: Base-Base interactions energy: -185.812 where: short stacking energy: -73.446 Base-Backbone interact. energy: -0.002 local terms energy: -69.658988 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -7.201 tors. eta vs tors. theta energy: -20.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -251.045499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.045499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.045499 (E_RNA) where: Base-Base interactions energy: -188.441 where: short stacking energy: -71.640 Base-Backbone interact. energy: -0.116 local terms energy: -62.488750 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -5.839 flat angles C4'-P-C4' energy: -14.767 flat angles P-C4'-P energy: -6.551 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: 6, replica: 1 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -241.686386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.686386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.686386 (E_RNA) where: Base-Base interactions energy: -163.623 where: short stacking energy: -63.446 Base-Backbone interact. energy: -0.378 local terms energy: -77.685624 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -14.851 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: 7, replica: 6 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -243.179947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.179947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.179947 (E_RNA) where: Base-Base interactions energy: -165.005 where: short stacking energy: -73.579 Base-Backbone interact. energy: 0.160 local terms energy: -78.334328 where: bonds (distance) C4'-P energy: -13.034 bonds (distance) P-C4' energy: -14.235 flat angles C4'-P-C4' energy: -16.088 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -20.033 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: 8, replica: 9 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -246.152586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.152586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.152586 (E_RNA) where: Base-Base interactions energy: -170.925 where: short stacking energy: -70.120 Base-Backbone interact. energy: -0.005 local terms energy: -75.223057 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -8.673 tors. eta vs tors. theta energy: -19.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -219.359498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.359498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.359498 (E_RNA) where: Base-Base interactions energy: -155.138 where: short stacking energy: -71.377 Base-Backbone interact. energy: -0.003 local terms energy: -64.218401 where: bonds (distance) C4'-P energy: -12.343 bonds (distance) P-C4' energy: -10.819 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -15.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -88.494686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -88.494686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -88.494686 (E_RNA) where: Base-Base interactions energy: -41.713 where: short stacking energy: -17.340 Base-Backbone interact. energy: -0.435 local terms energy: -46.347146 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -5.098 tors. eta vs tors. theta energy: 3.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -263.176860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.176860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.176860 (E_RNA) where: Base-Base interactions energy: -184.520 where: short stacking energy: -75.002 Base-Backbone interact. energy: -0.010 local terms energy: -78.646822 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -18.197 flat angles C4'-P-C4' energy: -14.752 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: -18.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -261.196551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.196551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.196551 (E_RNA) where: Base-Base interactions energy: -185.246 where: short stacking energy: -73.663 Base-Backbone interact. energy: -0.239 local terms energy: -75.712024 where: bonds (distance) C4'-P energy: -16.012 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -13.563 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -21.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -250.790410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.790410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.790410 (E_RNA) where: Base-Base interactions energy: -186.768 where: short stacking energy: -64.848 Base-Backbone interact. energy: -0.363 local terms energy: -63.659700 where: bonds (distance) C4'-P energy: -9.905 bonds (distance) P-C4' energy: -14.733 flat angles C4'-P-C4' energy: -16.339 flat angles P-C4'-P energy: -6.526 tors. eta vs tors. theta energy: -16.156 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: 4, replica: 2 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -248.008857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.008857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.008857 (E_RNA) where: Base-Base interactions energy: -182.661 where: short stacking energy: -67.099 Base-Backbone interact. energy: -0.133 local terms energy: -65.214180 where: bonds (distance) C4'-P energy: -12.550 bonds (distance) P-C4' energy: -13.316 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -14.240 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: 1 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -244.722638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.722638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.722638 (E_RNA) where: Base-Base interactions energy: -178.968 where: short stacking energy: -62.452 Base-Backbone interact. energy: -0.147 local terms energy: -65.607193 where: bonds (distance) C4'-P energy: -10.683 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -13.162 flat angles P-C4'-P energy: -9.401 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: 6, replica: 7 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -243.696923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.696923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.696923 (E_RNA) where: Base-Base interactions energy: -178.290 where: short stacking energy: -73.903 Base-Backbone interact. energy: 0.620 local terms energy: -66.027614 where: bonds (distance) C4'-P energy: -10.265 bonds (distance) P-C4' energy: -9.844 flat angles C4'-P-C4' energy: -13.935 flat angles P-C4'-P energy: -10.492 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: 7, replica: 9 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -236.282491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.282491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.282491 (E_RNA) where: Base-Base interactions energy: -171.144 where: short stacking energy: -66.870 Base-Backbone interact. energy: -0.120 local terms energy: -65.018653 where: bonds (distance) C4'-P energy: -8.593 bonds (distance) P-C4' energy: -14.038 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -7.735 tors. eta vs tors. theta energy: -17.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -230.969345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.969345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.969345 (E_RNA) where: Base-Base interactions energy: -167.066 where: short stacking energy: -67.238 Base-Backbone interact. energy: -0.099 local terms energy: -63.804774 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -12.884 flat angles C4'-P-C4' energy: -14.449 flat angles P-C4'-P energy: -6.901 tors. eta vs tors. theta energy: -17.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -215.251301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.251301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.251301 (E_RNA) where: Base-Base interactions energy: -152.039 where: short stacking energy: -65.845 Base-Backbone interact. energy: -0.042 local terms energy: -63.170755 where: bonds (distance) C4'-P energy: -11.222 bonds (distance) P-C4' energy: -14.457 flat angles C4'-P-C4' energy: -11.575 flat angles P-C4'-P energy: -12.435 tors. eta vs tors. theta energy: -13.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -91.219799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -91.219799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -91.219799 (E_RNA) where: Base-Base interactions energy: -37.219 where: short stacking energy: -28.222 Base-Backbone interact. energy: 1.387 local terms energy: -55.388288 where: bonds (distance) C4'-P energy: -13.756 bonds (distance) P-C4' energy: -15.322 flat angles C4'-P-C4' energy: -12.782 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -2.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -263.546284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.546284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.546284 (E_RNA) where: Base-Base interactions energy: -186.169 where: short stacking energy: -81.621 Base-Backbone interact. energy: -0.012 local terms energy: -77.364970 where: bonds (distance) C4'-P energy: -10.568 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -11.921 tors. eta vs tors. theta energy: -20.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -267.544238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.544238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.544238 (E_RNA) where: Base-Base interactions energy: -187.661 where: short stacking energy: -79.048 Base-Backbone interact. energy: -0.619 local terms energy: -79.264803 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -14.881 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -20.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -254.845254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.845254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.845254 (E_RNA) where: Base-Base interactions energy: -194.868 where: short stacking energy: -64.069 Base-Backbone interact. energy: -0.106 local terms energy: -59.871232 where: bonds (distance) C4'-P energy: -13.585 bonds (distance) P-C4' energy: -12.932 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -0.745 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: 4, replica: 1 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -250.823342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.823342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.823342 (E_RNA) where: Base-Base interactions energy: -181.435 where: short stacking energy: -65.465 Base-Backbone interact. energy: -0.592 local terms energy: -68.795997 where: bonds (distance) C4'-P energy: -13.308 bonds (distance) P-C4' energy: -12.438 flat angles C4'-P-C4' energy: -17.851 flat angles P-C4'-P energy: -9.844 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: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -242.752765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.752765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.752765 (E_RNA) where: Base-Base interactions energy: -174.160 where: short stacking energy: -59.122 Base-Backbone interact. energy: -0.049 local terms energy: -68.543790 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -12.945 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -10.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -255.741489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.741489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.741489 (E_RNA) where: Base-Base interactions energy: -188.000 where: short stacking energy: -67.924 Base-Backbone interact. energy: -0.398 local terms energy: -67.343296 where: bonds (distance) C4'-P energy: -9.562 bonds (distance) P-C4' energy: -15.765 flat angles C4'-P-C4' energy: -17.291 flat angles P-C4'-P energy: -9.487 tors. eta vs tors. theta energy: -15.238 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: 7 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -238.013893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.013893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.013893 (E_RNA) where: Base-Base interactions energy: -165.416 where: short stacking energy: -64.702 Base-Backbone interact. energy: -0.136 local terms energy: -72.461531 where: bonds (distance) C4'-P energy: -14.521 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -11.008 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -17.905 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: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -241.999084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.999084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.999084 (E_RNA) where: Base-Base interactions energy: -169.778 where: short stacking energy: -63.729 Base-Backbone interact. energy: -0.104 local terms energy: -72.117509 where: bonds (distance) C4'-P energy: -16.387 bonds (distance) P-C4' energy: -13.814 flat angles C4'-P-C4' energy: -11.834 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -18.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -199.051870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.051870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.051870 (E_RNA) where: Base-Base interactions energy: -138.344 where: short stacking energy: -52.495 Base-Backbone interact. energy: -0.142 local terms energy: -60.566130 where: bonds (distance) C4'-P energy: -10.741 bonds (distance) P-C4' energy: -12.376 flat angles C4'-P-C4' energy: -11.670 flat angles P-C4'-P energy: -11.233 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: 10, replica: 5 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -79.319910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.319910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.319910 (E_RNA) where: Base-Base interactions energy: -29.403 where: short stacking energy: -29.403 Base-Backbone interact. energy: -0.123 local terms energy: -49.794148 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -13.753 flat angles C4'-P-C4' energy: -7.680 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -5.067 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: 4 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -262.012024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.012024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.012024 (E_RNA) where: Base-Base interactions energy: -182.874 where: short stacking energy: -76.405 Base-Backbone interact. energy: -0.067 local terms energy: -79.071980 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -15.019 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -13.457 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: 2, replica: 3 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -259.585505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.585505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.585505 (E_RNA) where: Base-Base interactions energy: -187.174 where: short stacking energy: -78.098 Base-Backbone interact. energy: -0.006 local terms energy: -72.405911 where: bonds (distance) C4'-P energy: -13.071 bonds (distance) P-C4' energy: -14.355 flat angles C4'-P-C4' energy: -12.939 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -20.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -260.001869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.001869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.001869 (E_RNA) where: Base-Base interactions energy: -184.611 where: short stacking energy: -71.917 Base-Backbone interact. energy: -0.554 local terms energy: -74.837169 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -15.639 flat angles C4'-P-C4' energy: -15.884 flat angles P-C4'-P energy: -8.058 tors. eta vs tors. theta energy: -18.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -251.990015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.990015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.990015 (E_RNA) where: Base-Base interactions energy: -173.616 where: short stacking energy: -78.643 Base-Backbone interact. energy: -0.627 local terms energy: -77.746681 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -16.301 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: -18.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -256.735915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.735915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.735915 (E_RNA) where: Base-Base interactions energy: -181.256 where: short stacking energy: -64.865 Base-Backbone interact. energy: -0.099 local terms energy: -75.381127 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -13.350 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -18.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -247.254711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.254711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.254711 (E_RNA) where: Base-Base interactions energy: -178.069 where: short stacking energy: -59.015 Base-Backbone interact. energy: -0.019 local terms energy: -69.166352 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -13.544 flat angles C4'-P-C4' energy: -14.760 flat angles P-C4'-P energy: -6.657 tors. eta vs tors. theta energy: -19.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -240.188097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.188097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.188097 (E_RNA) where: Base-Base interactions energy: -166.933 where: short stacking energy: -67.640 Base-Backbone interact. energy: -0.006 local terms energy: -73.249073 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -12.807 flat angles C4'-P-C4' energy: -16.180 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -17.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -235.821221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.821221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.821221 (E_RNA) where: Base-Base interactions energy: -171.480 where: short stacking energy: -67.821 Base-Backbone interact. energy: -0.070 local terms energy: -64.271514 where: bonds (distance) C4'-P energy: -8.683 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -12.296 flat angles P-C4'-P energy: -9.186 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: 9, replica: 10 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -226.952936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.952936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.952936 (E_RNA) where: Base-Base interactions energy: -155.253 where: short stacking energy: -61.963 Base-Backbone interact. energy: 0.027 local terms energy: -71.726312 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -13.410 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -14.820 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: 10, replica: 5 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -80.287953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.287953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.287953 (E_RNA) where: Base-Base interactions energy: -33.157 where: short stacking energy: -24.636 Base-Backbone interact. energy: 0.072 local terms energy: -47.203233 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -15.185 flat angles C4'-P-C4' energy: -11.076 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: 1.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -261.475625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.475625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.475625 (E_RNA) where: Base-Base interactions energy: -185.754 where: short stacking energy: -74.060 Base-Backbone interact. energy: -0.359 local terms energy: -75.362587 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -18.153 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: 2, replica: 3 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -257.991448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.991448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.991448 (E_RNA) where: Base-Base interactions energy: -180.276 where: short stacking energy: -75.843 Base-Backbone interact. energy: -0.595 local terms energy: -77.120361 where: bonds (distance) C4'-P energy: -14.541 bonds (distance) P-C4' energy: -13.774 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -19.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -252.952633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.952633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.952633 (E_RNA) where: Base-Base interactions energy: -177.876 where: short stacking energy: -75.003 Base-Backbone interact. energy: -0.011 local terms energy: -75.065488 where: bonds (distance) C4'-P energy: -13.175 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -12.202 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -22.168 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: 9 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -252.777074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.777074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.777074 (E_RNA) where: Base-Base interactions energy: -185.963 where: short stacking energy: -68.901 Base-Backbone interact. energy: -0.226 local terms energy: -66.588283 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -14.461 flat angles P-C4'-P energy: -6.174 tors. eta vs tors. theta energy: -16.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -258.747880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.747880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.747880 (E_RNA) where: Base-Base interactions energy: -187.475 where: short stacking energy: -70.074 Base-Backbone interact. energy: -0.019 local terms energy: -71.253256 where: bonds (distance) C4'-P energy: -11.862 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -9.853 tors. eta vs tors. theta energy: -19.875 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: 7 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -251.641466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.641466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.641466 (E_RNA) where: Base-Base interactions energy: -177.090 where: short stacking energy: -74.906 Base-Backbone interact. energy: -0.089 local terms energy: -74.462245 where: bonds (distance) C4'-P energy: -14.735 bonds (distance) P-C4' energy: -13.796 flat angles C4'-P-C4' energy: -16.419 flat angles P-C4'-P energy: -11.394 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: 7, replica: 2 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -242.876603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.876603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.876603 (E_RNA) where: Base-Base interactions energy: -176.029 where: short stacking energy: -73.110 Base-Backbone interact. energy: -0.322 local terms energy: -66.525719 where: bonds (distance) C4'-P energy: -12.848 bonds (distance) P-C4' energy: -12.690 flat angles C4'-P-C4' energy: -9.650 flat angles P-C4'-P energy: -9.726 tors. eta vs tors. theta energy: -21.612 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: 10 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -239.282940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.282940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.282940 (E_RNA) where: Base-Base interactions energy: -173.581 where: short stacking energy: -59.343 Base-Backbone interact. energy: -0.222 local terms energy: -65.480543 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -8.649 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -15.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -227.269498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.269498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.269498 (E_RNA) where: Base-Base interactions energy: -161.198 where: short stacking energy: -58.423 Base-Backbone interact. energy: -0.150 local terms energy: -65.921794 where: bonds (distance) C4'-P energy: -11.485 bonds (distance) P-C4' energy: -15.117 flat angles C4'-P-C4' energy: -14.684 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -13.459 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: 5 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -79.532653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.532653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.532653 (E_RNA) where: Base-Base interactions energy: -32.313 where: short stacking energy: -27.577 Base-Backbone interact. energy: -0.048 local terms energy: -47.172149 where: bonds (distance) C4'-P energy: -8.741 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -11.198 flat angles P-C4'-P energy: -6.879 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: 3 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -265.516976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.516976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.516976 (E_RNA) where: Base-Base interactions energy: -188.321 where: short stacking energy: -71.791 Base-Backbone interact. energy: -0.311 local terms energy: -76.884531 where: bonds (distance) C4'-P energy: -10.228 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -19.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -263.083844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.083844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.083844 (E_RNA) where: Base-Base interactions energy: -184.338 where: short stacking energy: -73.018 Base-Backbone interact. energy: -0.112 local terms energy: -78.633435 where: bonds (distance) C4'-P energy: -14.403 bonds (distance) P-C4' energy: -15.691 flat angles C4'-P-C4' energy: -16.242 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -18.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -259.689831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.689831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.689831 (E_RNA) where: Base-Base interactions energy: -184.305 where: short stacking energy: -68.812 Base-Backbone interact. energy: -0.286 local terms energy: -75.098981 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -15.265 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -16.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -259.874937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.874937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.874937 (E_RNA) where: Base-Base interactions energy: -188.760 where: short stacking energy: -70.466 Base-Backbone interact. energy: -0.002 local terms energy: -71.112999 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -14.758 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -4.344 tors. eta vs tors. theta energy: -20.216 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: 492 Temperature: 1.100000 Total energy: -246.488953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.488953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.488953 (E_RNA) where: Base-Base interactions energy: -176.041 where: short stacking energy: -73.390 Base-Backbone interact. energy: -0.258 local terms energy: -70.190612 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -15.283 flat angles C4'-P-C4' energy: -13.040 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -19.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -251.781105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.781105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.781105 (E_RNA) where: Base-Base interactions energy: -178.831 where: short stacking energy: -72.033 Base-Backbone interact. energy: -0.301 local terms energy: -72.649460 where: bonds (distance) C4'-P energy: -14.566 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -9.244 tors. eta vs tors. theta energy: -18.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -238.735460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.735460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.735460 (E_RNA) where: Base-Base interactions energy: -166.031 where: short stacking energy: -59.579 Base-Backbone interact. energy: -0.507 local terms energy: -72.197482 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -13.608 flat angles C4'-P-C4' energy: -15.756 flat angles P-C4'-P energy: -8.420 tors. eta vs tors. theta energy: -18.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -236.943593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.943593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.943593 (E_RNA) where: Base-Base interactions energy: -171.536 where: short stacking energy: -66.739 Base-Backbone interact. energy: -0.397 local terms energy: -65.010425 where: bonds (distance) C4'-P energy: -16.193 bonds (distance) P-C4' energy: -12.115 flat angles C4'-P-C4' energy: -10.975 flat angles P-C4'-P energy: -3.839 tors. eta vs tors. theta energy: -21.887 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: 6 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -233.779315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.779315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.779315 (E_RNA) where: Base-Base interactions energy: -172.809 where: short stacking energy: -65.390 Base-Backbone interact. energy: -0.082 local terms energy: -60.888963 where: bonds (distance) C4'-P energy: -12.670 bonds (distance) P-C4' energy: -13.808 flat angles C4'-P-C4' energy: -13.763 flat angles P-C4'-P energy: -5.395 tors. eta vs tors. theta energy: -15.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -74.013618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -74.013618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -74.013618 (E_RNA) where: Base-Base interactions energy: -35.680 where: short stacking energy: -24.463 Base-Backbone interact. energy: -0.231 local terms energy: -38.103205 where: bonds (distance) C4'-P energy: -8.364 bonds (distance) P-C4' energy: -7.201 flat angles C4'-P-C4' energy: -14.064 flat angles P-C4'-P energy: -6.699 tors. eta vs tors. theta energy: -1.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -265.852700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.852700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.852700 (E_RNA) where: Base-Base interactions energy: -182.876 where: short stacking energy: -78.489 Base-Backbone interact. energy: -0.001 local terms energy: -82.975427 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -13.218 flat angles C4'-P-C4' energy: -15.189 flat angles P-C4'-P energy: -14.422 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: 2, replica: 9 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -261.611678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.611678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.611678 (E_RNA) where: Base-Base interactions energy: -182.655 where: short stacking energy: -63.585 Base-Backbone interact. energy: -0.105 local terms energy: -78.852476 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -15.814 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -19.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -255.108475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.108475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.108475 (E_RNA) where: Base-Base interactions energy: -182.123 where: short stacking energy: -75.750 Base-Backbone interact. energy: -0.003 local terms energy: -72.982515 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -15.026 flat angles C4'-P-C4' energy: -13.361 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -19.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -252.299569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.299569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.299569 (E_RNA) where: Base-Base interactions energy: -178.521 where: short stacking energy: -76.353 Base-Backbone interact. energy: -0.170 local terms energy: -73.608617 where: bonds (distance) C4'-P energy: -11.059 bonds (distance) P-C4' energy: -15.305 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -10.582 tors. eta vs tors. theta energy: -19.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -249.176407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.176407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.176407 (E_RNA) where: Base-Base interactions energy: -179.041 where: short stacking energy: -69.536 Base-Backbone interact. energy: -0.116 local terms energy: -70.019108 where: bonds (distance) C4'-P energy: -10.364 bonds (distance) P-C4' energy: -15.474 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: -19.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -244.554841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.554841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.554841 (E_RNA) where: Base-Base interactions energy: -174.187 where: short stacking energy: -72.879 Base-Backbone interact. energy: -0.027 local terms energy: -70.341136 where: bonds (distance) C4'-P energy: -12.467 bonds (distance) P-C4' energy: -12.741 flat angles C4'-P-C4' energy: -16.157 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -19.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -221.903054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.903054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.903054 (E_RNA) where: Base-Base interactions energy: -159.285 where: short stacking energy: -56.939 Base-Backbone interact. energy: -0.051 local terms energy: -62.567346 where: bonds (distance) C4'-P energy: -10.869 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -4.484 tors. eta vs tors. theta energy: -13.490 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: 6 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -223.089312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.089312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.089312 (E_RNA) where: Base-Base interactions energy: -161.405 where: short stacking energy: -63.186 Base-Backbone interact. energy: -0.087 local terms energy: -61.597384 where: bonds (distance) C4'-P energy: -6.239 bonds (distance) P-C4' energy: -14.669 flat angles C4'-P-C4' energy: -16.970 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: -13.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -228.377052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.377052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.377052 (E_RNA) where: Base-Base interactions energy: -155.923 where: short stacking energy: -62.196 Base-Backbone interact. energy: -0.212 local terms energy: -72.242211 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -10.549 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -21.175 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: 5 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -76.773707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -76.773707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -76.773707 (E_RNA) where: Base-Base interactions energy: -22.649 where: short stacking energy: -12.811 Base-Backbone interact. energy: -0.591 local terms energy: -53.533051 where: bonds (distance) C4'-P energy: -15.179 bonds (distance) P-C4' energy: -11.063 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: 0.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -258.915846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.915846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.915846 (E_RNA) where: Base-Base interactions energy: -184.337 where: short stacking energy: -68.680 Base-Backbone interact. energy: -0.250 local terms energy: -74.328362 where: bonds (distance) C4'-P energy: -12.504 bonds (distance) P-C4' energy: -15.409 flat angles C4'-P-C4' energy: -17.451 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -17.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -270.368601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.368601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.368601 (E_RNA) where: Base-Base interactions energy: -196.007 where: short stacking energy: -77.175 Base-Backbone interact. energy: -0.045 local terms energy: -74.317104 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -13.197 flat angles C4'-P-C4' energy: -15.841 flat angles P-C4'-P energy: -6.351 tors. eta vs tors. theta energy: -21.903 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: 494 Temperature: 1.000000 Total energy: -250.492026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.492026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.492026 (E_RNA) where: Base-Base interactions energy: -175.874 where: short stacking energy: -72.275 Base-Backbone interact. energy: -0.009 local terms energy: -74.608655 where: bonds (distance) C4'-P energy: -14.716 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -13.009 flat angles P-C4'-P energy: -8.803 tors. eta vs tors. theta energy: -21.190 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: 4, replica: 4 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -252.937271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.937271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.937271 (E_RNA) where: Base-Base interactions energy: -177.884 where: short stacking energy: -66.781 Base-Backbone interact. energy: -0.023 local terms energy: -75.030599 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -11.792 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -19.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -250.755966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.755966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.755966 (E_RNA) where: Base-Base interactions energy: -180.749 where: short stacking energy: -73.989 Base-Backbone interact. energy: -0.000 local terms energy: -70.006701 where: bonds (distance) C4'-P energy: -13.518 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -13.331 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: -19.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -238.533821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.533821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.533821 (E_RNA) where: Base-Base interactions energy: -165.862 where: short stacking energy: -65.430 Base-Backbone interact. energy: -0.000 local terms energy: -72.671598 where: bonds (distance) C4'-P energy: -11.366 bonds (distance) P-C4' energy: -15.932 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -8.381 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: 7, replica: 6 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -232.362677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.362677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.362677 (E_RNA) where: Base-Base interactions energy: -170.199 where: short stacking energy: -59.785 Base-Backbone interact. energy: -0.211 local terms energy: -61.952675 where: bonds (distance) C4'-P energy: -11.306 bonds (distance) P-C4' energy: -9.737 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -6.168 tors. eta vs tors. theta energy: -17.780 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: 10 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -227.941704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.941704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.941704 (E_RNA) where: Base-Base interactions energy: -157.593 where: short stacking energy: -70.200 Base-Backbone interact. energy: -0.014 local terms energy: -70.334613 where: bonds (distance) C4'-P energy: -14.333 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -13.832 flat angles P-C4'-P energy: -7.565 tors. eta vs tors. theta energy: -17.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -221.825170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.825170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.825170 (E_RNA) where: Base-Base interactions energy: -154.901 where: short stacking energy: -56.670 Base-Backbone interact. energy: -0.048 local terms energy: -66.876234 where: bonds (distance) C4'-P energy: -8.633 bonds (distance) P-C4' energy: -13.485 flat angles C4'-P-C4' energy: -14.145 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -16.131 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: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -75.332944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.332944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.332944 (E_RNA) where: Base-Base interactions energy: -41.285 where: short stacking energy: -29.898 Base-Backbone interact. energy: -0.130 local terms energy: -33.917680 where: bonds (distance) C4'-P energy: -12.062 bonds (distance) P-C4' energy: -12.633 flat angles C4'-P-C4' energy: -5.488 flat angles P-C4'-P energy: -3.219 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: 9 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -265.614377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.614377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.614377 (E_RNA) where: Base-Base interactions energy: -195.940 where: short stacking energy: -68.487 Base-Backbone interact. energy: -0.333 local terms energy: -69.341174 where: bonds (distance) C4'-P energy: -11.218 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -17.593 flat angles P-C4'-P energy: -6.795 tors. eta vs tors. theta energy: -18.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -269.641338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.641338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.641338 (E_RNA) where: Base-Base interactions energy: -194.095 where: short stacking energy: -74.957 Base-Backbone interact. energy: -0.040 local terms energy: -75.507218 where: bonds (distance) C4'-P energy: -13.829 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -5.369 tors. eta vs tors. theta energy: -21.662 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: 1 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -255.108324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.108324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.108324 (E_RNA) where: Base-Base interactions energy: -179.135 where: short stacking energy: -72.124 Base-Backbone interact. energy: -0.297 local terms energy: -75.676220 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -16.783 flat angles C4'-P-C4' energy: -12.491 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -19.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -249.049679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.049679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.049679 (E_RNA) where: Base-Base interactions energy: -178.826 where: short stacking energy: -71.940 Base-Backbone interact. energy: -0.003 local terms energy: -70.221021 where: bonds (distance) C4'-P energy: -14.966 bonds (distance) P-C4' energy: -11.527 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -5.856 tors. eta vs tors. theta energy: -19.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -250.965166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.965166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.965166 (E_RNA) where: Base-Base interactions energy: -179.772 where: short stacking energy: -66.982 Base-Backbone interact. energy: 0.170 local terms energy: -71.362906 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -13.789 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -8.405 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: 6, replica: 7 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -250.847746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.847746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.847746 (E_RNA) where: Base-Base interactions energy: -173.631 where: short stacking energy: -69.422 Base-Backbone interact. energy: -0.003 local terms energy: -77.213425 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -15.158 flat angles P-C4'-P energy: -11.492 tors. eta vs tors. theta energy: -20.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -242.927472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.927472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.927472 (E_RNA) where: Base-Base interactions energy: -173.077 where: short stacking energy: -63.467 Base-Backbone interact. energy: -0.435 local terms energy: -69.415009 where: bonds (distance) C4'-P energy: -11.975 bonds (distance) P-C4' energy: -13.891 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -12.336 tors. eta vs tors. theta energy: -15.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -229.087866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.087866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.087866 (E_RNA) where: Base-Base interactions energy: -166.463 where: short stacking energy: -72.771 Base-Backbone interact. energy: 2.145 local terms energy: -64.769235 where: bonds (distance) C4'-P energy: -13.010 bonds (distance) P-C4' energy: -8.405 flat angles C4'-P-C4' energy: -12.386 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -21.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -234.306243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.306243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.306243 (E_RNA) where: Base-Base interactions energy: -169.552 where: short stacking energy: -60.042 Base-Backbone interact. energy: -0.248 local terms energy: -64.506038 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -13.225 flat angles C4'-P-C4' energy: -13.732 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -15.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -75.320081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -75.320081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -75.320081 (E_RNA) where: Base-Base interactions energy: -32.825 where: short stacking energy: -31.536 Base-Backbone interact. energy: -0.267 local terms energy: -42.228443 where: bonds (distance) C4'-P energy: -9.659 bonds (distance) P-C4' energy: -13.211 flat angles C4'-P-C4' energy: -11.759 flat angles P-C4'-P energy: -0.276 tors. eta vs tors. theta energy: -7.323 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: 1, replica: 3 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -265.356141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.356141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.356141 (E_RNA) where: Base-Base interactions energy: -190.576 where: short stacking energy: -76.315 Base-Backbone interact. energy: -0.003 local terms energy: -74.776898 where: bonds (distance) C4'-P energy: -12.351 bonds (distance) P-C4' energy: -14.600 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -8.770 tors. eta vs tors. theta energy: -21.375 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: 496 Temperature: 0.950000 Total energy: -269.174666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.174666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.174666 (E_RNA) where: Base-Base interactions energy: -195.933 where: short stacking energy: -71.060 Base-Backbone interact. energy: -0.185 local terms energy: -73.056707 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -13.547 flat angles P-C4'-P energy: -13.011 tors. eta vs tors. theta energy: -15.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -256.915325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.915325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.915325 (E_RNA) where: Base-Base interactions energy: -177.003 where: short stacking energy: -75.851 Base-Backbone interact. energy: -0.001 local terms energy: -79.911590 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -15.816 flat angles C4'-P-C4' energy: -14.938 flat angles P-C4'-P energy: -11.239 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: 4, replica: 1 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -252.828436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.828436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.828436 (E_RNA) where: Base-Base interactions energy: -177.033 where: short stacking energy: -68.695 Base-Backbone interact. energy: -0.317 local terms energy: -75.477902 where: bonds (distance) C4'-P energy: -12.968 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -13.789 flat angles P-C4'-P energy: -9.007 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: 5, replica: 7 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -253.788079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.788079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.788079 (E_RNA) where: Base-Base interactions energy: -181.343 where: short stacking energy: -70.422 Base-Backbone interact. energy: -0.066 local terms energy: -72.379533 where: bonds (distance) C4'-P energy: -12.116 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -14.845 flat angles P-C4'-P energy: -8.475 tors. eta vs tors. theta energy: -22.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -238.720726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.720726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.720726 (E_RNA) where: Base-Base interactions energy: -170.217 where: short stacking energy: -72.708 Base-Backbone interact. energy: 0.962 local terms energy: -69.465889 where: bonds (distance) C4'-P energy: -14.873 bonds (distance) P-C4' energy: -6.799 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -20.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -242.937130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.937130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.937130 (E_RNA) where: Base-Base interactions energy: -174.519 where: short stacking energy: -75.811 Base-Backbone interact. energy: -0.049 local terms energy: -68.369528 where: bonds (distance) C4'-P energy: -10.832 bonds (distance) P-C4' energy: -13.919 flat angles C4'-P-C4' energy: -14.992 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -18.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -233.557490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.557490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.557490 (E_RNA) where: Base-Base interactions energy: -165.905 where: short stacking energy: -56.629 Base-Backbone interact. energy: -0.106 local terms energy: -67.547106 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -14.335 flat angles C4'-P-C4' energy: -16.240 flat angles P-C4'-P energy: -6.497 tors. eta vs tors. theta energy: -16.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -194.677407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.677407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.677407 (E_RNA) where: Base-Base interactions energy: -138.750 where: short stacking energy: -61.687 Base-Backbone interact. energy: -0.410 local terms energy: -55.516559 where: bonds (distance) C4'-P energy: -12.508 bonds (distance) P-C4' energy: -13.874 flat angles C4'-P-C4' energy: -11.961 flat angles P-C4'-P energy: -6.203 tors. eta vs tors. theta energy: -10.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -82.689826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.689826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.689826 (E_RNA) where: Base-Base interactions energy: -26.803 where: short stacking energy: -26.803 Base-Backbone interact. energy: -0.134 local terms energy: -55.752694 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -16.688 flat angles C4'-P-C4' energy: -15.216 flat angles P-C4'-P energy: -3.701 tors. eta vs tors. theta energy: -4.512 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: 3 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -267.614992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.614992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.614992 (E_RNA) where: Base-Base interactions energy: -191.409 where: short stacking energy: -76.275 Base-Backbone interact. energy: -0.006 local terms energy: -76.199477 where: bonds (distance) C4'-P energy: -12.961 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -15.106 flat angles P-C4'-P energy: -9.081 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: 2, replica: 9 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -269.095174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.095174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.095174 (E_RNA) where: Base-Base interactions energy: -192.358 where: short stacking energy: -70.994 Base-Backbone interact. energy: -0.035 local terms energy: -76.702553 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -17.156 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: 8 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -255.137414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.137414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.137414 (E_RNA) where: Base-Base interactions energy: -173.043 where: short stacking energy: -69.228 Base-Backbone interact. energy: -0.176 local terms energy: -81.917694 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -15.479 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -20.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -254.867230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.867230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.867230 (E_RNA) where: Base-Base interactions energy: -177.370 where: short stacking energy: -74.363 Base-Backbone interact. energy: -0.159 local terms energy: -77.337856 where: bonds (distance) C4'-P energy: -13.988 bonds (distance) P-C4' energy: -14.180 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -11.346 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: 5, replica: 1 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -245.341205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.341205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.341205 (E_RNA) where: Base-Base interactions energy: -175.845 where: short stacking energy: -72.968 Base-Backbone interact. energy: -0.000 local terms energy: -69.496454 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -13.047 flat angles P-C4'-P energy: -4.905 tors. eta vs tors. theta energy: -20.446 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: 2 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -249.994526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.994526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.994526 (E_RNA) where: Base-Base interactions energy: -179.279 where: short stacking energy: -68.428 Base-Backbone interact. energy: -0.059 local terms energy: -70.656122 where: bonds (distance) C4'-P energy: -10.716 bonds (distance) P-C4' energy: -13.879 flat angles C4'-P-C4' energy: -15.044 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -18.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -248.359614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.359614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.359614 (E_RNA) where: Base-Base interactions energy: -182.022 where: short stacking energy: -76.120 Base-Backbone interact. energy: -0.765 local terms energy: -65.572076 where: bonds (distance) C4'-P energy: -11.369 bonds (distance) P-C4' energy: -13.056 flat angles C4'-P-C4' energy: -16.397 flat angles P-C4'-P energy: -3.867 tors. eta vs tors. theta energy: -20.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -229.647782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.647782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.647782 (E_RNA) where: Base-Base interactions energy: -158.550 where: short stacking energy: -62.699 Base-Backbone interact. energy: -0.039 local terms energy: -71.058673 where: bonds (distance) C4'-P energy: -11.672 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -13.937 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -17.164 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: 6 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -221.801736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.801736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.801736 (E_RNA) where: Base-Base interactions energy: -168.453 where: short stacking energy: -69.275 Base-Backbone interact. energy: -0.149 local terms energy: -53.200019 where: bonds (distance) C4'-P energy: -9.138 bonds (distance) P-C4' energy: -5.114 flat angles C4'-P-C4' energy: -13.625 flat angles P-C4'-P energy: -6.096 tors. eta vs tors. theta energy: -19.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -79.042319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -79.042319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -79.042319 (E_RNA) where: Base-Base interactions energy: -18.292 where: short stacking energy: -18.292 Base-Backbone interact. energy: -0.246 local terms energy: -60.504541 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -14.708 flat angles C4'-P-C4' energy: -14.099 flat angles P-C4'-P energy: -11.073 tors. eta vs tors. theta energy: -4.763 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: 9 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -261.322411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.322411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.322411 (E_RNA) where: Base-Base interactions energy: -188.627 where: short stacking energy: -68.909 Base-Backbone interact. energy: -0.080 local terms energy: -72.615196 where: bonds (distance) C4'-P energy: -15.886 bonds (distance) P-C4' energy: -13.251 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -8.235 tors. eta vs tors. theta energy: -17.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -258.200825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.200825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.200825 (E_RNA) where: Base-Base interactions energy: -177.952 where: short stacking energy: -75.263 Base-Backbone interact. energy: 0.559 local terms energy: -80.807638 where: bonds (distance) C4'-P energy: -12.732 bonds (distance) P-C4' energy: -17.456 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -12.013 tors. eta vs tors. theta energy: -20.188 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: 7 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -259.751143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.751143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.751143 (E_RNA) where: Base-Base interactions energy: -187.921 where: short stacking energy: -79.658 Base-Backbone interact. energy: -0.280 local terms energy: -71.549804 where: bonds (distance) C4'-P energy: -12.054 bonds (distance) P-C4' energy: -15.043 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -18.622 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: 8 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -250.606001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.606001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.606001 (E_RNA) where: Base-Base interactions energy: -177.613 where: short stacking energy: -67.850 Base-Backbone interact. energy: -0.021 local terms energy: -72.972385 where: bonds (distance) C4'-P energy: -9.094 bonds (distance) P-C4' energy: -15.709 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -18.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -244.418773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.418773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.418773 (E_RNA) where: Base-Base interactions energy: -172.401 where: short stacking energy: -74.539 Base-Backbone interact. energy: -0.099 local terms energy: -71.918857 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -14.987 flat angles P-C4'-P energy: -4.565 tors. eta vs tors. theta energy: -22.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -240.170569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.170569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.170569 (E_RNA) where: Base-Base interactions energy: -169.898 where: short stacking energy: -68.968 Base-Backbone interact. energy: -0.008 local terms energy: -70.264589 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -11.552 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -17.620 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: 10 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -243.715323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.715323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.715323 (E_RNA) where: Base-Base interactions energy: -168.876 where: short stacking energy: -68.385 Base-Backbone interact. energy: -0.136 local terms energy: -74.702742 where: bonds (distance) C4'-P energy: -15.052 bonds (distance) P-C4' energy: -13.752 flat angles C4'-P-C4' energy: -14.031 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -19.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -235.128439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.128439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.128439 (E_RNA) where: Base-Base interactions energy: -164.256 where: short stacking energy: -73.134 Base-Backbone interact. energy: -0.095 local terms energy: -70.777986 where: bonds (distance) C4'-P energy: -13.046 bonds (distance) P-C4' energy: -14.464 flat angles C4'-P-C4' energy: -15.880 flat angles P-C4'-P energy: -8.941 tors. eta vs tors. theta energy: -18.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -228.988318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.988318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.988318 (E_RNA) where: Base-Base interactions energy: -167.023 where: short stacking energy: -63.847 Base-Backbone interact. energy: -0.048 local terms energy: -61.917337 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -12.122 flat angles C4'-P-C4' energy: -10.138 flat angles P-C4'-P energy: -4.784 tors. eta vs tors. theta energy: -21.259 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: 5 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -85.543136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -85.543136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -85.543136 (E_RNA) where: Base-Base interactions energy: -34.669 where: short stacking energy: -34.669 Base-Backbone interact. energy: -0.105 local terms energy: -50.769423 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -16.028 flat angles C4'-P-C4' energy: -9.986 flat angles P-C4'-P energy: -4.015 tors. eta vs tors. theta energy: -7.150 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: 9 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -259.558514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.558514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.558514 (E_RNA) where: Base-Base interactions energy: -186.027 where: short stacking energy: -77.776 Base-Backbone interact. energy: -0.000 local terms energy: -73.531233 where: bonds (distance) C4'-P energy: -15.656 bonds (distance) P-C4' energy: -13.353 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -8.786 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: 2, replica: 7 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -257.548491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.548491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.548491 (E_RNA) where: Base-Base interactions energy: -186.001 where: short stacking energy: -72.483 Base-Backbone interact. energy: -0.002 local terms energy: -71.545773 where: bonds (distance) C4'-P energy: -9.744 bonds (distance) P-C4' energy: -16.349 flat angles C4'-P-C4' energy: -13.121 flat angles P-C4'-P energy: -13.329 tors. eta vs tors. theta energy: -19.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -257.962928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.962928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.962928 (E_RNA) where: Base-Base interactions energy: -182.986 where: short stacking energy: -72.805 Base-Backbone interact. energy: -0.015 local terms energy: -74.962343 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -15.301 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: -19.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -247.563618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.563618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.563618 (E_RNA) where: Base-Base interactions energy: -169.831 where: short stacking energy: -71.539 Base-Backbone interact. energy: -0.131 local terms energy: -77.601774 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -19.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -247.126694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.126694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.126694 (E_RNA) where: Base-Base interactions energy: -174.966 where: short stacking energy: -70.096 Base-Backbone interact. energy: -0.086 local terms energy: -72.074520 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -13.577 flat angles C4'-P-C4' energy: -13.475 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -19.600 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: 6, replica: 1 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -247.917887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.917887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.917887 (E_RNA) where: Base-Base interactions energy: -176.945 where: short stacking energy: -70.553 Base-Backbone interact. energy: -0.301 local terms energy: -70.672368 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -10.420 flat angles C4'-P-C4' energy: -13.988 flat angles P-C4'-P energy: -8.119 tors. eta vs tors. theta energy: -21.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -232.606631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.606631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.606631 (E_RNA) where: Base-Base interactions energy: -167.328 where: short stacking energy: -68.201 Base-Backbone interact. energy: -0.026 local terms energy: -65.253118 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -7.984 flat angles C4'-P-C4' energy: -14.188 flat angles P-C4'-P energy: -11.693 tors. eta vs tors. theta energy: -15.252 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: 8, replica: 4 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -242.984833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.984833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.984833 (E_RNA) where: Base-Base interactions energy: -176.773 where: short stacking energy: -75.459 Base-Backbone interact. energy: -0.097 local terms energy: -66.114487 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -8.567 flat angles C4'-P-C4' energy: -14.226 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -21.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -227.493025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.493025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.493025 (E_RNA) where: Base-Base interactions energy: -171.156 where: short stacking energy: -58.667 Base-Backbone interact. energy: -0.178 local terms energy: -56.158317 where: bonds (distance) C4'-P energy: -12.169 bonds (distance) P-C4' energy: -8.819 flat angles C4'-P-C4' energy: -12.418 flat angles P-C4'-P energy: -7.103 tors. eta vs tors. theta energy: -15.650 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: 10, replica: 5 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -80.696635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -80.696635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -80.696635 (E_RNA) where: Base-Base interactions energy: -35.273 where: short stacking energy: -29.710 Base-Backbone interact. energy: -0.041 local terms energy: -45.381955 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -13.132 flat angles C4'-P-C4' energy: -10.410 flat angles P-C4'-P energy: -3.002 tors. eta vs tors. theta energy: -4.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -260.519729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.519729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.519729 (E_RNA) where: Base-Base interactions energy: -180.556 where: short stacking energy: -74.063 Base-Backbone interact. energy: -0.684 local terms energy: -79.279721 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -15.506 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -20.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -272.019012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.019012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.019012 (E_RNA) where: Base-Base interactions energy: -194.752 where: short stacking energy: -75.954 Base-Backbone interact. energy: -0.007 local terms energy: -77.260003 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -6.364 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: 3, replica: 3 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -261.363826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.363826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.363826 (E_RNA) where: Base-Base interactions energy: -196.766 where: short stacking energy: -68.493 Base-Backbone interact. energy: -0.061 local terms energy: -64.536682 where: bonds (distance) C4'-P energy: -13.945 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -2.315 tors. eta vs tors. theta energy: -16.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -250.567658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.567658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.567658 (E_RNA) where: Base-Base interactions energy: -176.196 where: short stacking energy: -70.605 Base-Backbone interact. energy: -0.124 local terms energy: -74.247219 where: bonds (distance) C4'-P energy: -15.037 bonds (distance) P-C4' energy: -14.790 flat angles C4'-P-C4' energy: -12.887 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -21.458 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: 1 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -254.142878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.142878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.142878 (E_RNA) where: Base-Base interactions energy: -181.123 where: short stacking energy: -65.725 Base-Backbone interact. energy: -0.081 local terms energy: -72.938882 where: bonds (distance) C4'-P energy: -10.243 bonds (distance) P-C4' energy: -14.286 flat angles C4'-P-C4' energy: -15.299 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -18.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -250.847463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.847463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.847463 (E_RNA) where: Base-Base interactions energy: -177.006 where: short stacking energy: -72.623 Base-Backbone interact. energy: -0.002 local terms energy: -73.839646 where: bonds (distance) C4'-P energy: -15.842 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -11.898 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -20.850 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: 4 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -244.973496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.973496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.973496 (E_RNA) where: Base-Base interactions energy: -169.693 where: short stacking energy: -67.178 Base-Backbone interact. energy: -0.055 local terms energy: -75.225293 where: bonds (distance) C4'-P energy: -14.976 bonds (distance) P-C4' energy: -14.942 flat angles C4'-P-C4' energy: -15.577 flat angles P-C4'-P energy: -7.337 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: 8, replica: 10 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -240.575927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.575927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.575927 (E_RNA) where: Base-Base interactions energy: -168.256 where: short stacking energy: -68.724 Base-Backbone interact. energy: -0.005 local terms energy: -72.315286 where: bonds (distance) C4'-P energy: -11.751 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -16.653 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -19.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -227.149314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.149314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.149314 (E_RNA) where: Base-Base interactions energy: -162.519 where: short stacking energy: -60.738 Base-Backbone interact. energy: 0.105 local terms energy: -64.735637 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -10.218 flat angles C4'-P-C4' energy: -15.187 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -13.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -82.587737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -82.587737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -82.587737 (E_RNA) where: Base-Base interactions energy: -32.787 where: short stacking energy: -33.465 Base-Backbone interact. energy: -0.038 local terms energy: -49.762282 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -12.509 flat angles C4'-P-C4' energy: -10.946 flat angles P-C4'-P energy: -7.562 tors. eta vs tors. theta energy: -3.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -266.346273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.346273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.346273 (E_RNA) where: Base-Base interactions energy: -189.604 where: short stacking energy: -73.706 Base-Backbone interact. energy: -0.346 local terms energy: -76.396755 where: bonds (distance) C4'-P energy: -10.469 bonds (distance) P-C4' energy: -16.142 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -20.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -269.100880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.100880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.100880 (E_RNA) where: Base-Base interactions energy: -204.280 where: short stacking energy: -76.220 Base-Backbone interact. energy: -0.045 local terms energy: -64.776295 where: bonds (distance) C4'-P energy: -14.145 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -4.373 tors. eta vs tors. theta energy: -15.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -264.358192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.358192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.358192 (E_RNA) where: Base-Base interactions energy: -185.750 where: short stacking energy: -76.878 Base-Backbone interact. energy: -0.156 local terms energy: -78.452264 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -12.510 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -22.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -260.994008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.994008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.994008 (E_RNA) where: Base-Base interactions energy: -184.748 where: short stacking energy: -74.392 Base-Backbone interact. energy: -0.043 local terms energy: -76.203874 where: bonds (distance) C4'-P energy: -13.650 bonds (distance) P-C4' energy: -13.866 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -10.455 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: 5, replica: 2 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -251.529534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.529534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.529534 (E_RNA) where: Base-Base interactions energy: -179.172 where: short stacking energy: -71.220 Base-Backbone interact. energy: -0.732 local terms energy: -71.625693 where: bonds (distance) C4'-P energy: -15.489 bonds (distance) P-C4' energy: -12.006 flat angles C4'-P-C4' energy: -12.085 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -18.233 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: 6, replica: 4 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -240.607313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.607313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.607313 (E_RNA) where: Base-Base interactions energy: -167.001 where: short stacking energy: -80.471 Base-Backbone interact. energy: -0.007 local terms energy: -73.599881 where: bonds (distance) C4'-P energy: -11.560 bonds (distance) P-C4' energy: -13.443 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -21.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -242.566374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.566374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.566374 (E_RNA) where: Base-Base interactions energy: -168.967 where: short stacking energy: -69.255 Base-Backbone interact. energy: -0.045 local terms energy: -73.554016 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -10.329 flat angles C4'-P-C4' energy: -16.578 flat angles P-C4'-P energy: -9.465 tors. eta vs tors. theta energy: -20.381 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: 10 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -235.139483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.139483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.139483 (E_RNA) where: Base-Base interactions energy: -170.391 where: short stacking energy: -67.969 Base-Backbone interact. energy: -0.301 local terms energy: -64.447805 where: bonds (distance) C4'-P energy: -12.052 bonds (distance) P-C4' energy: -14.134 flat angles C4'-P-C4' energy: -10.689 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -18.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -227.780714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.780714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.780714 (E_RNA) where: Base-Base interactions energy: -160.340 where: short stacking energy: -66.050 Base-Backbone interact. energy: -0.060 local terms energy: -67.380165 where: bonds (distance) C4'-P energy: -15.505 bonds (distance) P-C4' energy: -10.605 flat angles C4'-P-C4' energy: -12.889 flat angles P-C4'-P energy: -8.123 tors. eta vs tors. theta energy: -20.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -84.431786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -84.431786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -84.431786 (E_RNA) where: Base-Base interactions energy: -35.928 where: short stacking energy: -16.739 Base-Backbone interact. energy: 1.665 local terms energy: -50.169065 where: bonds (distance) C4'-P energy: -9.148 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -8.588 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) replica 3 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 12206439 moves confirmed later: 14019062 all moves confirmed: 26225501 percent of confirmed moves: 3.278188 current total energy: -246.986493 recalc. total energy: -246.986493 replica 7 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 22796925 moves confirmed later: 27902220 all moves confirmed: 50699145 percent of confirmed moves: 6.337393 current total energy: -254.482928 recalc. total energy: -254.482928 replica 9 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 14058855 moves confirmed later: 16446719 all moves confirmed: 30505574 percent of confirmed moves: 3.813197 current total energy: -233.608979 recalc. total energy: -233.608979 replica 1 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 10580308 moves confirmed later: 11863513 all moves confirmed: 22443821 percent of confirmed moves: 2.805478 current total energy: -220.204306 recalc. total energy: -220.204306 replica 2 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 10118728 moves confirmed later: 11243657 all moves confirmed: 21362385 percent of confirmed moves: 2.670298 current total energy: -247.504695 recalc. total energy: -247.504695 replica 4 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 15858273 moves confirmed later: 18727603 all moves confirmed: 34585876 percent of confirmed moves: 4.323234 current total energy: -198.141532 recalc. total energy: -198.141532 replica 10 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 12699295 moves confirmed later: 14709981 all moves confirmed: 27409276 percent of confirmed moves: 3.426159 current total energy: -186.871879 recalc. total energy: -186.871879 replica 8 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 17823860 moves confirmed later: 21322347 all moves confirmed: 39146207 percent of confirmed moves: 4.893276 current total energy: -228.117472 recalc. total energy: -228.117472 replica 6 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 10688990 moves confirmed later: 12057920 all moves confirmed: 22746910 percent of confirmed moves: 2.843364 current total energy: -146.445460 recalc. total energy: -146.445460 replica 5 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 11098659 moves confirmed later: 12560466 all moves confirmed: 23659125 percent of confirmed moves: 2.957391 current total energy: -35.185108 recalc. total energy: -35.185108 out arg RESULTS//1/1qwa-9bf4fd07_01 Time of doing 8000000 iterations: 2122.652 seconds